diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index a8ae13f3d3a..477e29cc965 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -1447,7 +1447,7 @@ def is_balanced(self): from rmgpy.molecule.element import element_list from rmgpy.molecule.fragment import CuttingLabel, Fragment - cython.declare(reactant_elements=dict, product_elements=dict, molecule=Graph, atom=Vertex, element=Element, + cython.declare(reactant_elements=dict, product_elements=dict, molecule=Molecule, atom=Atom, element=Element, reactants_net_charge=cython.int, products_net_charge=cython.int) reactant_elements = {} diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index da7f4f041c0..1042460ac0f 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -79,8 +79,11 @@ from rmgpy.stats import ExecutionStatsWriter from rmgpy.thermo.thermoengine import submit from rmgpy.tools.plot import plot_sensitivity +from rmgpy.tools.compare_cantera_yaml import compare_yaml_files, compare_yaml_files_and_report from rmgpy.tools.uncertainty import Uncertainty, process_local_results -from rmgpy.yml import RMSWriter +from rmgpy.yaml_rms import RMSWriter +from rmgpy.yaml_cantera1 import CanteraWriter1 +from rmgpy.yaml_cantera2 import CanteraWriter2 ################################################################################ @@ -771,7 +774,8 @@ def register_listeners(self, requires_rms=False): self.attach(ChemkinWriter(self.output_directory)) self.attach(RMSWriter(self.output_directory)) - + self.attach(CanteraWriter1(self.output_directory)) + self.attach(CanteraWriter2(self.output_directory)) if self.generate_output_html: self.attach(OutputHTMLWriter(self.output_directory)) @@ -1219,20 +1223,36 @@ def execute(self, initialize=True, **kwargs): self.run_model_analysis() - # generate Cantera files chem.yaml & chem_annotated.yaml in a designated `cantera` output folder + # generate Cantera files chem.yaml & chem_annotated.yaml in designated Cantera output folders try: + logging.info("Translating final chemkin file into Cantera yaml.") + translated_cantera_file = None if any([s.contains_surface_site() for s in self.reaction_model.core.species]): - self.generate_cantera_files( + translated_cantera_file = self.generate_cantera_files_from_chemkin( os.path.join(self.output_directory, "chemkin", "chem-gas.inp"), surface_file=(os.path.join(self.output_directory, "chemkin", "chem-surface.inp")), ) - self.generate_cantera_files( + self.generate_cantera_files_from_chemkin( os.path.join(self.output_directory, "chemkin", "chem_annotated-gas.inp"), surface_file=(os.path.join(self.output_directory, "chemkin", "chem_annotated-surface.inp")), ) else: # gas phase only - self.generate_cantera_files(os.path.join(self.output_directory, "chemkin", "chem.inp")) - self.generate_cantera_files(os.path.join(self.output_directory, "chemkin", "chem_annotated.inp")) + translated_cantera_file = self.generate_cantera_files_from_chemkin( + os.path.join(self.output_directory, "chemkin", "chem.inp") + ) + self.generate_cantera_files_from_chemkin( + os.path.join(self.output_directory, "chemkin", "chem_annotated.inp") + ) + + # Compare translated Cantera files and directly generated Cantera files + + compare_yaml_files_and_report(translated_cantera_file, + os.path.join(self.output_directory, "cantera1", "chem.yaml"), + output=os.path.join(self.output_directory, "cantera1", "comparison_report.txt")) + compare_yaml_files_and_report(translated_cantera_file, + os.path.join(self.output_directory, "cantera2", "chem.yaml"), + output=os.path.join(self.output_directory, "cantera2", "comparison_report.txt")) + except EnvironmentError: logging.exception("Could not generate Cantera files due to EnvironmentError. Check read\\write privileges in output directory.") except Exception: @@ -1803,14 +1823,15 @@ def process_reactions_to_species(self, obj): raise TypeError("improper call, obj input was incorrect") return potential_spcs - def generate_cantera_files(self, chemkin_file, **kwargs): + def generate_cantera_files_from_chemkin(self, chemkin_file, **kwargs): """ Convert a chemkin mechanism chem.inp file to a cantera mechanism file chem.yaml - and save it in the cantera directory + and save it in the cantera directory. + Returns the path to the generated cantera file. """ transport_file = os.path.join(os.path.dirname(chemkin_file), "tran.dat") file_name = os.path.splitext(os.path.basename(chemkin_file))[0] + ".yaml" - out_name = os.path.join(self.output_directory, "cantera", file_name) + out_name = os.path.join(self.output_directory, "cantera_from_ck", file_name) if "surface_file" in kwargs: out_name = out_name.replace("-gas.", ".") cantera_dir = os.path.dirname(out_name) @@ -1828,6 +1849,7 @@ def generate_cantera_files(self, chemkin_file, **kwargs): logging.exception("Error converting to Cantera format.") logging.info("Trying again without transport data file.") parser.convert_mech(chemkin_file, out_name=out_name, quiet=True, permissive=True, **kwargs) + return out_name def initialize_reaction_threshold_and_react_flags(self): num_core_species = len(self.reaction_model.core.species) @@ -2115,8 +2137,9 @@ def get_git_commit(self, module_path): if os.path.exists(os.path.join(module_path, "..", ".git")): try: - return subprocess.check_output(["git", "log", "--format=%H%n%cd", "-1"], cwd=module_path).splitlines() - except: + head, date = subprocess.check_output(["git", "log", "--format=%H%n%cd", "-1"], cwd=module_path).splitlines() + return head.decode(), date.decode() + except (subprocess.CalledProcessError, OSError): return "", "" else: return "", "" diff --git a/rmgpy/tools/compare_cantera_yaml.py b/rmgpy/tools/compare_cantera_yaml.py new file mode 100755 index 00000000000..0032ccd25c3 --- /dev/null +++ b/rmgpy/tools/compare_cantera_yaml.py @@ -0,0 +1,548 @@ +#!/usr/bin/env python3 +""" +Script to compare two Cantera YAML files. + +This script loads two Cantera mechanism YAML files and compares them for +structural and numerical differences. It compares: +- YAML metadata (generator, date, units, elements, phases structure) +- Species in each phase (names, ordering, and thermodynamic data) +- Reactions in each phase (equations, ordering, and kinetic data) + +Usage: + python compare_cantera_yaml.py + python compare_cantera_yaml.py # Should show no differences +""" + +import sys +import argparse +import logging +from pathlib import Path +from typing import Any, List, Tuple, Dict +from itertools import chain + +import yaml +import numpy as np +import cantera as ct + + +class CanteraModel: + """ + Represents a Cantera mechanism model loaded from a YAML file. + + This class loads both the raw YAML data structure and creates Cantera + Solution objects for each phase defined in the file. + + Attributes + ---------- + file_path : str + Path to the Cantera YAML file. + yaml_data : dict + Raw YAML data loaded from the file. + phases : dict + Dictionary of phase_name -> ct.Solution objects. + """ + + def __init__(self, file_path: str): + """ + Initialize a CanteraModel by loading the YAML file and all its phases. + + Parameters + ---------- + file_path : str + Path to the Cantera YAML file. + + Raises + ------ + FileNotFoundError + If the file does not exist. + Exception + If loading the YAML or phases fails. + """ + self.file_path = file_path + self.yaml_data = None + self.phases = {} + + # Load the YAML structure + self.load_yaml() + + # Extract phase names and load each phase + phase_names = self._extract_phase_names() + self.load_phases(phase_names) + + def load_yaml(self) -> dict: + """ + Load the YAML file into a dictionary structure using yaml.safe_load(). + + Returns + ------- + dict + The YAML data structure. + + Raises + ------ + FileNotFoundError + If the file does not exist. + yaml.YAMLError + If YAML parsing fails. + """ + with open(self.file_path, 'r') as f: + self.yaml_data = yaml.safe_load(f) + return self.yaml_data + + def _extract_phase_names(self) -> List[str]: + """ + Extract phase names from the loaded YAML data. + + Returns + ------- + list of str + List of phase names found in the 'phases' section. + + Raises + ------ + ValueError + If 'phases' key is not found or is empty. + """ + if self.yaml_data is None: + raise ValueError("YAML data not loaded. Call load_yaml() first.") + + if 'phases' not in self.yaml_data: + raise ValueError(f"No 'phases' key found in {self.file_path}") + + phases_list = self.yaml_data['phases'] + if not phases_list: + raise ValueError(f"'phases' list is empty in {self.file_path}") + + phase_names = [] + for phase in phases_list: + if 'name' not in phase: + raise ValueError(f"Phase definition missing 'name' key: {phase}") + phase_names.append(phase['name']) + + return phase_names + + def load_phases(self, phase_names: List[str]): + """ + Load Cantera Solution objects for the specified phases. + + Parameters + ---------- + phase_names : list of str + List of phase names to load from the YAML file. + + Raises + ------ + RuntimeError + If loading any phase fails (with original exception chained). + """ + for phase_name in phase_names: + try: + solution = ct.Solution(self.file_path, name=phase_name) + self.phases[phase_name] = solution + except Exception as e: + raise RuntimeError(f"Failed to load phase '{phase_name}' from {self.file_path}") from e + + + +def is_numeric(value: Any) -> bool: + """Check if a value is numeric (int or float).""" + return isinstance(value, (int, float, np.number)) and not isinstance(value, bool) + + +def compare_values(val1: Any, val2: Any, path: str, atol: float = 1e-12, + rtol: float = 1e-3) -> List[str]: + """Compare two values and return a list of differences. + + Parameters + ---------- + val1 : Any + First value to compare. + val2 : Any + Second value to compare. + path : str + Path in the dictionary (for error reporting). + atol : float + Absolute tolerance for numerical comparisons. + rtol : float + Relative tolerance for numerical comparisons. + + Returns + ------- + list of str + List of difference descriptions, empty if no differences found. + """ + differences = [] + + ### SPECIAL CASES + # Special handling for 'elements' path - normalize to title case and sort + if path.split('.')[-1] == 'elements': + if isinstance(val1[0], str) and isinstance(val2[0], str): + val1_normalized = sorted([v.title() for v in val1]) + val2_normalized = sorted([v.title() for v in val2]) + if val1_normalized != val2_normalized: + differences.append(f"Elements list mismatch at {path}: {val1_normalized} vs {val2_normalized}") + return differences + if isinstance(val1[0], dict) and isinstance(val2[0], dict): + for d in chain(val1, val2): + d['symbol'] = d['symbol'].title() + val1 = sorted([d for d in val1], key=lambda x: x['symbol']) + val2 = sorted([d for d in val2], key=lambda x: x['symbol']) + + if path.endswith('Troe.T1') or path.endswith('Troe.T2') or path.endswith('Troe.T3'): + rtol = 5e-3 # Relax tolerance due to rounding. + + ### END OF SPECIAL CASES + + # Type checking + if type(val1) != type(val2): + differences.append(f"Type mismatch at {path}: {type(val1).__name__} vs {type(val2).__name__}") + return differences + + # Handle dictionaries recursively + if isinstance(val1, dict): + for key in set(list(val1.keys()) + list(val2.keys())): + if key not in val1: + if key == 'reference-pressure': + continue # Ignore missing 'reference-pressure' key SPECIAL CASE + differences.append(f"Missing key in first file at {path}.{key}") + elif key not in val2: + differences.append(f"Missing key in second file at {path}.{key}") + else: + new_path = f"{path}.{key}" if path else key + differences.extend(compare_values(val1[key], val2[key], new_path, atol, rtol)) + + # Handle lists recursively + elif isinstance(val1, list): + if len(val1) != len(val2): + differences.append(f"List length mismatch at {path}: {len(val1)} vs {len(val2)}") + # Compare up to the shorter length + min_len = min(len(val1), len(val2)) + else: + min_len = len(val1) + + for i in range(min_len): + new_path = f"{path}[{i}]" + differences.extend(compare_values(val1[i], val2[i], new_path, atol, rtol)) + + # Handle numeric values with tolerance + elif is_numeric(val1) and is_numeric(val2): + # Use numpy.allclose for comparison + if not np.isclose(val1, val2, atol=atol, rtol=rtol): + # Compute the difference for reporting + abs_diff = abs(val1 - val2) + rel_diff = abs(abs_diff / val2) if val2 != 0 else float('inf') + differences.append(f"Numerical difference at {path}: {val1} vs {val2} " + f"(abs_diff={abs_diff:.2e}, rel_diff={rel_diff:.2e})") + + # Handle strings and other comparable types + elif val1 != val2: + differences.append(f"Value mismatch at {path}: {val1!r} vs {val2!r}") + + return differences + + +def compare_yaml_files(file1: str, file2: str, atol: float = 1e-12, + rtol: float = 1e-3) -> List[str]: + """Compare two Cantera YAML files. + + Compares both the raw YAML structure and the species/reactions + from loaded Cantera phases. + + Parameters + ---------- + file1 : str + Path to the first YAML file. + file2 : str + Path to the second YAML file. + atol : float + Absolute tolerance for numerical comparisons. + rtol : float + Relative tolerance for numerical comparisons. + + Returns + ------- + list of str + List of difference descriptions (empty if files are equivalent). + """ + differences = [] + + logging.info("Loading %s...", file1) + model1 = CanteraModel(file1) + + logging.info("Loading %s...", file2) + model2 = CanteraModel(file2) + + # Compare YAML metadata (everything except species and reactions details) + logging.info("Comparing YAML metadata...") + yaml_meta1 = _extract_yaml_metadata(model1.yaml_data) + yaml_meta2 = _extract_yaml_metadata(model2.yaml_data) + + for ym in (yaml_meta1, yaml_meta2): + ym.pop('cantera-version', None) + ym.pop('input-files', None) + ym.pop('date', None) + + differences.extend(compare_values(yaml_meta1, yaml_meta2, "metadata", atol, rtol)) + + # Compare phases sequentially by order + logging.info("Comparing phases...") + phase_list1 = model1.yaml_data.get('phases', []) + phase_list2 = model2.yaml_data.get('phases', []) + + if len(phase_list1) != len(phase_list2): + differences.append(f"Number of phases differs: {len(phase_list1)} vs {len(phase_list2)}") + + # Compare each phase by order + for i in range(max(len(phase_list1), len(phase_list2))): + if i >= len(phase_list1): + differences.append(f"Phase {i}: missing in first file (second file has '{phase_list2[i]['name']}')") + continue + if i >= len(phase_list2): + differences.append(f"Phase {i}: missing in second file (first file has '{phase_list1[i]['name']}')") + continue + + phase1_name = phase_list1[i]['name'] + phase2_name = phase_list2[i]['name'] + + if phase1_name != phase2_name: + differences.append(f"Phase {i}: name differs: '{phase1_name}' vs '{phase2_name}'") + + # Compare species and reactions for this phase + phase1 = model1.phases[phase1_name] + phase2 = model2.phases[phase2_name] + + logging.info(" Comparing species in phase '%s'...", phase1_name) + differences.extend(_compare_species(phase1, phase2, phase1_name, atol, rtol)) + + logging.info(" Comparing reactions in phase '%s'...", phase1_name) + differences.extend(_compare_reactions(phase1, phase2, phase1_name, atol, rtol)) + + return differences + + +def compare_yaml_files_and_report(file1: str, file2: str, atol: float = 1e-12, + rtol: float = 1e-3, output: str = None) -> bool: + """Compare two Cantera YAML files and report results via logging. + + Performs a comparison between two Cantera YAML files and logs the results. + If an output file path is provided, also writes the report to that file. + + Parameters + ---------- + file1 : str + Path to the first YAML file. + file2 : str + Path to the second YAML file. + atol : float + Absolute tolerance for numerical comparisons. + rtol : float + Relative tolerance for numerical comparisons. + output : str, optional + Path to an output file where the comparison report will be written. + If None, only logs to the standard logger. + + Returns + ------- + bool + True if files are equivalent (no differences), False otherwise. + """ + file_handler = None + root_logger = logging.getLogger() + + try: + # Set up optional file logging if output path provided + if output: + file_handler = logging.FileHandler(output) + file_handler.setFormatter(logging.Formatter("%(message)s")) + root_logger.addHandler(file_handler) + + # Check if file2 exists + if not Path(file2).exists(): + logging.warning("Cantera YAML comparison skipped; file not found at %s", file2) + return False + + # Perform the comparison + differences = compare_yaml_files(file1, file2, atol, rtol) + + # Log and report results + if differences: + logging.warning( + "Cantera YAML comparison found %d difference(s) between %s and %s", + len(differences), + file1, + file2, + ) + for diff in differences: + logging.warning(" %s", diff) + return False + else: + logging.info( + "Cantera YAML comparison passed: %s matches %s", + file1, + file2, + ) + return True + + except Exception: + logging.exception("Cantera YAML comparison failed for %s vs %s", file1, file2) + return False + + finally: + # Clean up the file handler + if file_handler: + file_handler.close() + root_logger.removeHandler(file_handler) + + +def _extract_yaml_metadata(yaml_data: dict) -> dict: + """Extract metadata from YAML (excluding detailed species/reactions).""" + metadata = yaml_data.copy() + # Remove the detailed species and reactions lists since we'll compare those separately + metadata.pop('species', None) + metadata.pop('reactions', None) + reaction_blocks = [] + for phase in yaml_data.get('phases', []): + reactions = phase.get('reactions', []) + if reactions in ('declared-species', 'all', 'none'): + continue + reaction_blocks.extend(reactions) + for block in reaction_blocks: + if block not in metadata: + raise ValueError(f"Phase mentioned reactions block '{block}' not found in top-level YAML keys") + metadata.pop(block) + return metadata + + +def _compare_species(phase1, phase2, phase_name: str, atol: float, rtol: float) -> List[str]: + """Compare species in two Cantera phases.""" + differences = [] + + species1 = phase1.species() + species2 = phase2.species() + + if len(species1) != len(species2): + differences.append(f"Phase '{phase_name}': number of species differs: {len(species1)} vs {len(species2)}") + + # Build name-to-species mapping for comparison + species1_map = {sp.name: sp for sp in species1} + species2_map = {sp.name: sp for sp in species2} + + # Check for missing species + names1 = set(species1_map.keys()) + names2 = set(species2_map.keys()) + + for name in names1 - names2: + differences.append(f"Phase '{phase_name}': species '{name}' only in first file") + for name in names2 - names1: + differences.append(f"Phase '{phase_name}': species '{name}' only in second file") + + # Compare ordering + common_species = names1 & names2 + for i in range(min(len(species1), len(species2))): + if species1[i].name != species2[i].name: + if species1[i].name in common_species and species2[i].name in common_species: + differences.append(f"Phase '{phase_name}': species order differs at index {i}: " + f"'{species1[i].name}' vs '{species2[i].name}'") + break # Only report first ordering difference + + # Compare input_data for matching species + for name in sorted(common_species): + sp1 = species1_map[name] + sp2 = species2_map[name] + path = f"phase.{phase_name}.species.{name}" + differences.extend(compare_values(sp1.input_data, sp2.input_data, path, atol, rtol)) + + return differences + + +def _compare_reactions(phase1, phase2, phase_name: str, atol: float, rtol: float) -> List[str]: + """Compare reactions in two Cantera phases.""" + differences = [] + + reactions1 = phase1.reactions() + reactions2 = phase2.reactions() + + if len(reactions1) != len(reactions2): + differences.append(f"Phase '{phase_name}': number of reactions differs: {len(reactions1)} vs {len(reactions2)}") + + # Compare reactions by index (assuming they should be in the same order) + for i in range(min(len(reactions1), len(reactions2))): + rxn1 = reactions1[i] + rxn2 = reactions2[i] + + # Check if equations match + eq1 = rxn1.equation + eq2 = rxn2.equation + + if eq1 != eq2: + differences.append(f"Phase '{phase_name}': reaction {i} equation differs: '{eq1}' vs '{eq2}'") + # Still compare input_data even if equations differ + + path = f"phase.{phase_name}.reaction[{i}]" + differences.extend(compare_values(rxn1.input_data, rxn2.input_data, path, atol, rtol)) + + return differences + + +def main(): + """Main entry point for the comparison script.""" + logging.basicConfig(level=logging.INFO, format="%(levelname)s: %(message)s") + parser = argparse.ArgumentParser( + description="Compare two Cantera YAML mechanism files.", + formatter_class=argparse.RawDescriptionHelpFormatter, + epilog=""" +Examples: + python compare_cantera_yaml.py file1.yaml file2.yaml + python compare_cantera_yaml.py file1.yaml file1.yaml # Should show no differences + python compare_cantera_yaml.py --abs-tol 1e-6 file1.yaml file2.yaml + """ + ) + parser.add_argument("file1", help="First Cantera YAML file") + parser.add_argument("file2", help="Second Cantera YAML file") + parser.add_argument("--abs-tol", type=float, default=1e-11, + help="Absolute tolerance for numerical comparisons (default: 1e-9)") + parser.add_argument("--rel-tol", type=float, default=1e-3, + help="Relative tolerance for numerical comparisons (default: 1e-9)") + + args = parser.parse_args() + + # Verify files exist + for file_path in [args.file1, args.file2]: + if not Path(file_path).exists(): + logging.error("File not found: %s", file_path) + sys.exit(1) + + try: + differences = compare_yaml_files( + args.file1, args.file2, args.abs_tol, args.rel_tol + ) + + if len(differences) == 0: + logging.info("Files are equivalent (within specified tolerances)") + sys.exit(0) + else: + logging.warning("Files differ. Found %d difference(s):", len(differences)) + for i, diff in enumerate(differences, 1): + logging.info("%3d. %s", i, diff) + sys.exit(1) + + except Exception as e: + logging.exception("Error: %s", e) + sys.exit(1) + + +if __name__ == "__main__": + logging.basicConfig(level=logging.INFO, format="%(levelname)s: %(message)s") + if len(sys.argv) == 1: + logging.info("No arguments provided. Using default test files for demonstration.") + # sys.argv.extend([ + # "test/rmgpy/test_data/yaml_writer_data/chemkin/from_main_test.yaml", + # "test/rmgpy/test_data/yaml_writer_data/cantera/from_main_test.yaml" + # ]) + + sys.argv.extend([ + "/Users/rwest/Code/RMG-Py/testing/eg0/cantera_from_ck/chem.yaml", + "/Users/rwest/Code/RMG-Py/testing/eg0/cantera2/chem.yaml" + ]) + + main() diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py new file mode 100644 index 00000000000..196212e611c --- /dev/null +++ b/rmgpy/yaml_cantera1.py @@ -0,0 +1,433 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2024 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This file defines functions for outputting the RMG generated mechanism to +a yaml file that can be read by Cantera +""" + + +import os +import shutil +import yaml +import logging + +from rmgpy.species import Species +from rmgpy.kinetics.arrhenius import ( + MultiArrhenius, + MultiPDepArrhenius, +) +from rmgpy.util import make_output_subdirectory +from datetime import datetime +from rmgpy.chemkin import get_species_identifier + + +def _convert_anymap_to_dict(obj): + """ + Recursively convert Cantera AnyMap objects to regular Python dicts. + + Cantera's input_data property returns dicts containing AnyMap objects, + which are Cython extension types that cannot be serialized by YAML. + This function recursively converts all AnyMaps to plain dicts. + + Args: + obj: Any object (dict, list, AnyMap, or primitive type) + + Returns: + The object with all AnyMaps converted to dicts + """ + try: + from cantera._utils import AnyMap + except ImportError: + # If Cantera is not available or doesn't have AnyMap, just return the object + return obj + + if isinstance(obj, AnyMap): + # Convert AnyMap to dict and recursively process values + return {k: _convert_anymap_to_dict(v) for k, v in dict(obj).items()} + elif isinstance(obj, dict): + # Recursively process dict values + return {k: _convert_anymap_to_dict(v) for k, v in obj.items()} + elif isinstance(obj, (list, tuple)): + # Recursively process list/tuple elements + return type(obj)(_convert_anymap_to_dict(item) for item in obj) + else: + # Return primitive types as-is + return obj + + +def write_cantera( + spcs, + rxns, + surface_site_density=None, + solvent=None, + solvent_data=None, + path="chem.yml", +): + """ + Writes yaml file depending on the type of system (gas-phase, catalysis). + Writes beginning lines of yaml file, then uses yaml.dump(result_dict) to write species/reactions info. + """ + + try: + from rmgpy.rmg.main import RMG + git_head, _ = RMG.get_git_commit(None, os.path.dirname(__file__)) + git_head = " (git commit: {0})".format(git_head[:7]) + except Exception: + git_head = '' + + # intro to file will change depending on the presence of surface species + is_surface = False + for spc in spcs: + if spc.contains_surface_site(): + is_surface = True + if is_surface: + result_dict = get_mech_dict_surface( + spcs, rxns, solvent=solvent, solvent_data=solvent_data + ) + phases_block = get_phases_with_surface( + spcs, surface_site_density + ) + else: + result_dict = get_mech_dict_nonsurface( + spcs, rxns, solvent=solvent, solvent_data=solvent_data + ) + phases_block = get_phases_gas_only(spcs) + + with open(path, "w") as f: + # generator line + generator = f"RMG-Py CanteraWriter1 at {__file__}{git_head}" + f.write(f'generator: "{generator}"\n') + + # datetime object containing current date and time + now = datetime.now() + dt_string = now.strftime("%a, %d %b %Y %H:%M:%S") + f.write(f"date: {dt_string}\n") + + # units line + f.write( + "\nunits: {length: m, time: s, quantity: kmol, activation-energy: J/kmol}\n\n" + ) + + f.write(phases_block) + + f.write(ELEMENTS_BLOCK) + + yaml.dump(result_dict, stream=f, sort_keys=False, default_flow_style=None, width=80) + +def get_elements_block(): + """ + Returns the 'elements' section, and elements list for a phase + """ + from rmgpy.molecule.element import get_element + elements_list = ['H', 'C', 'O', 'N', 'Ne', 'Ar', 'He', 'Si', 'S', + 'F', 'Cl', 'Br', 'I'] + isotopes = (('H', 2), ('H', 3), ('C', 13),('O', 18)) + elements_block_list = ['', 'elements:'] + for symbol, isotope in isotopes: + element = get_element(symbol, isotope=isotope) + chemkin_name = element.chemkin_name + mass = 1000 * element.mass + elements_block_list.append(f"- symbol: {chemkin_name}\n atomic-weight: {mass:f}") + elements_list.append(chemkin_name) + # Surface sites + elements_list.append('X') + elements_block_list.append("- symbol: X\n atomic-weight: 195.083\n\n") + elements_block = '\n'.join(elements_block_list) + elements_line = f"elements: [{', '.join(elements_list)}]" + return elements_block, elements_line +# For now this is not dynamic, and includes everything, so we just evaluate it +# once and use it for all files. +ELEMENTS_BLOCK, ELEMENTS_LINE = get_elements_block() + + +def get_phases_gas_only(spcs): + """ + Returns 'phases' sections for a file + with only gas-phase species/reactions. + """ + sorted_species = sorted(spcs, key=lambda spcs: spcs.index) + species_to_write = [get_species_identifier(spec) for spec in sorted_species] + # make sure species with "[" or "]" is in quotes + species_to_write = [ + f"'{s}'" if "[" in s or "{" in s or "]" in s or "}" in s else s + for s in species_to_write + ] + phases_block = f""" +phases: +- name: gas + thermo: ideal-gas + {ELEMENTS_LINE} + species: [{', '.join(species_to_write)}] + kinetics: gas + transport: mixture-averaged + state: {{T: 300.0, P: 1 atm}} +""" + return phases_block + + +def get_phases_with_surface(spcs, surface_site_density): + """ + Yaml files with surface species begin with the following blocks of text, + which includes TWO phases instead of just one. + Returns 'phases' sections. + """ + surface_species = [] + gas_species = [] + for spc in spcs: + + if spc.contains_surface_site(): + surface_species.append(spc) + else: + gas_species.append(spc) + + sorted_surface_species = sorted( + surface_species, key=lambda surface_species: surface_species.index + ) + + surface_species_to_write = [ + get_species_identifier(s) for s in sorted_surface_species + ] + + # make sure species with "[" or "]" is in quotes + surface_species_to_write = [ + f"'{s}'" if "[" in s or "{" in s or "]" in s or "}" in s else s + for s in surface_species_to_write + ] + + sorted_gas_species = sorted(gas_species, key=lambda gas_species: gas_species.index) + gas_species_to_write = [get_species_identifier(s) for s in sorted_gas_species] + + # make sure species with "[" or "]" is in quotes + gas_species_to_write = [ + f"'{s}'" if "[" in s or "{" in s or "]" in s or "}" in s else s + for s in gas_species_to_write + ] + + phases_block = f""" +phases: +- name: gas + thermo: ideal-gas + {ELEMENTS_LINE} + species: [{', '.join(gas_species_to_write)}] + kinetics: gas + reactions: [gas-reactions] + transport: mixture-averaged + state: {{T: 300.0, P: 1 atm}} + +- name: surface + thermo: ideal-surface + adjacent-phases: [gas] + {ELEMENTS_LINE} + species: [{', '.join(surface_species_to_write)}] + kinetics: surface + reactions: [site0-reactions] + site-density: {surface_site_density * 1e-4 } +""" + # surface_site_density * 1e-4 #in units of mol/cm^2 + + return phases_block + + +def get_mech_dict_surface(spcs, rxns, solvent="solvent", solvent_data=None): + """ + For systems with surface species/reactions. + Adds 'species', 'gas-reactions', and 'site0-reactions' to result_dict. + """ + gas_rxns = [] + surface_rxns = [] + for rxn in rxns: + if rxn.is_surface_reaction(): + surface_rxns.append(rxn) + else: + gas_rxns.append(rxn) + + names = [x.label for x in spcs] + for i, name in enumerate(names): # fix duplicate names + if names.count(name) > 1: + names[i] += "-" + str(names.count(name)) + + result_dict = dict() + result_dict["species"] = [species_to_dict(x) for x in spcs] + + # separate gas and surface reactions + + gas_reactions = [] + for rmg_rxn in gas_rxns: + gas_reactions.extend(reaction_to_dicts(rmg_rxn, spcs)) + result_dict["gas-reactions"] = gas_reactions + + surface_reactions = [] + for rmg_rxn in surface_rxns: + surface_reactions.extend(reaction_to_dicts(rmg_rxn, spcs)) + result_dict["site0-reactions"] = surface_reactions + + return result_dict + + +def get_mech_dict_nonsurface(spcs, rxns, solvent="solvent", solvent_data=None): + """ + For gas-phase systems. + Adds 'species' and 'reactions' to result_dict. + """ + names = [x.label for x in spcs] + for i, name in enumerate(names): # fix duplicate names + if names.count(name) > 1: + names[i] += "-" + str(names.count(name)) + + result_dict = dict() + result_dict["species"] = [species_to_dict(x) for x in spcs] + + reactions = [] + for rmg_rxn in rxns: + reactions.extend(reaction_to_dicts(rmg_rxn, spcs)) + result_dict["reactions"] = reactions + + return result_dict + + +def reaction_to_dicts(obj, spcs): + """ + Takes an RMG reaction object (obj), returns a list of dictionaries + for YAML properties. For most reaction objects the list will be of + length 1, but a MultiArrhenius or MultiPDepArrhenius will be longer. + """ + + reaction_list = [] + if isinstance(obj.kinetics, MultiArrhenius) or isinstance( + obj.kinetics, MultiPDepArrhenius + ): + list_of_cantera_reactions = obj.to_cantera(use_chemkin_identifier=True) + else: + list_of_cantera_reactions = [obj.to_cantera(use_chemkin_identifier=True)] + + for reaction in list_of_cantera_reactions: + reaction_data = reaction.input_data + efficiencies = getattr(obj.kinetics, "efficiencies", {}) + if efficiencies: + reaction_data["efficiencies"] = { + spcs[i].to_chemkin(): float(val) + for i, val in enumerate( + obj.kinetics.get_effective_collider_efficiencies(spcs) + ) + if val != 1 + } + # Convert any AnyMap objects to regular dicts before appending + reaction_data = _convert_anymap_to_dict(reaction_data) + reaction_list.append(reaction_data) + + return reaction_list + + +def species_to_dict(species): + """ + Takes an RMG species object, returns a list of dictionaries + for YAML properties. Also adds in the number of surface sites + ('sites') to dictionary. + """ + if not isinstance(species, Species): + raise TypeError("species object must be an RMG Species") + + cantera_species = species.to_cantera(use_chemkin_identifier=True) + species_data = cantera_species.input_data + + try: + transport_comment = species.transport_data.comment + if transport_comment: + species_data["transport"]["note"] = transport_comment + except AttributeError: + pass + + if "size" in species_data: + sites = species_data["size"] + species_data.pop("size", None) + species_data["sites"] = sites + + # Convert any AnyMap objects to regular dicts before returning + species_data = _convert_anymap_to_dict(species_data) + + # returns composition, name, thermo, and transport, and note + return species_data + + +class CanteraWriter1(object): + """ + This class listens to a RMG subject + and writes an YAML file with the current state of the RMG model, + to a yaml subfolder. + + + A new instance of the class can be appended to a subject as follows: + + rmg = ... + listener = CanteraWriter1(outputDirectory) + rmg.attach(listener) + + Whenever the subject calls the .notify() method, the + .update() method of the listener will be called. + + To stop listening to the subject, the class can be detached + from its subject: + + rmg.detach(listener) + + """ + + def __init__(self, output_directory=""): + super(CanteraWriter1, self).__init__() + self.output_directory = output_directory + self.output_subdirectory = os.path.join(self.output_directory, "cantera1") + make_output_subdirectory(output_directory, "cantera1") + + def update(self, rmg): + + this_output_path = os.path.join(self.output_subdirectory, + f"chem{len(rmg.reaction_model.core.species):04d}.yaml") + latest_output_path = os.path.join(self.output_subdirectory, 'chem.yaml') + + logging.info(f"Saving current model core to Cantera file: {this_output_path}") + + solvent_data = None + if rmg.solvent: + solvent_data = rmg.database.solvation.get_solvent_data(rmg.solvent) + + surface_site_density = None + if rmg.reaction_model.surface_site_density: + surface_site_density = rmg.reaction_model.surface_site_density.value_si + + write_cantera( + rmg.reaction_model.core.species, + rmg.reaction_model.core.reactions, + surface_site_density=surface_site_density, + solvent=rmg.solvent, + solvent_data=solvent_data, + path=this_output_path + ) + # Update the latest output path + shutil.copy2(this_output_path, latest_output_path) diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py new file mode 100644 index 00000000000..45e48d3d4a3 --- /dev/null +++ b/rmgpy/yaml_cantera2.py @@ -0,0 +1,591 @@ +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This module contains functions for writing of Cantera input files. +""" + +from typing import Union, TYPE_CHECKING + +import os +import shutil +import logging +import yaml + +from rmgpy.data.kinetics.family import TemplateReaction +from rmgpy.data.kinetics.library import LibraryReaction +from rmgpy.kinetics import ( + Arrhenius, PDepArrhenius, MultiArrhenius, MultiPDepArrhenius, + Chebyshev, Troe, Lindemann, ThirdBody, + StickingCoefficient, SurfaceArrhenius, +) +from rmgpy.reaction import Reaction +from rmgpy.rmg.pdep import PDepReaction +from rmgpy.util import make_output_subdirectory +import rmgpy.constants as constants + +if TYPE_CHECKING: + from rmgpy.species import Species + from rmgpy.molecule.molecule import Molecule + +SYMBOL_BY_NUMBER = {0: 'e', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', 7: 'N', 8: 'O', 9: 'F', 10: 'Ne', + 11: 'Na', 12: 'Mg', 13: 'Al', 14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K', 20: 'Ca', + 21: 'Sc', 22: 'Ti', 23: 'V', 24: 'Cr', 25: 'Mn', 26: 'Fe', 27: 'Co', 28: 'Ni', 29: 'Cu', 30: 'Zn', + 31: 'Ga', 32: 'Ge', 33: 'As', 34: 'Se', 35: 'Br', 36: 'Kr', 37: 'Rb', 38: 'Sr', 39: 'Y', 40: 'Zr', + 41: 'Nb', 42: 'Mo', 43: 'Tc', 44: 'Ru', 45: 'Rh', 46: 'Pd', 47: 'Ag', 48: 'Cd', 49: 'In', 50: 'Sn', + 51: 'Sb', 52: 'Te', 53: 'I', 54: 'Xe', 55: 'Cs', 56: 'Ba', 57: 'La', 58: 'Ce', 59: 'Pr', 60: 'Nd', + 61: 'Pm', 62: 'Sm', 63: 'Eu', 64: 'Gd', 65: 'Tb', 66: 'Dy', 67: 'Ho', 68: 'Er', 69: 'Tm', 70: 'Yb', + 71: 'Lu', 72: 'Hf', 73: 'Ta', 74: 'W', 75: 'Re', 76: 'Os', 77: 'Ir', 78: 'Pt', 79: 'Au', 80: 'Hg', + 81: 'Tl', 82: 'Pb', 83: 'Bi', 84: 'Po', 85: 'At', 86: 'Rn', 87: 'Fr', 88: 'Ra', 89: 'Ac', 90: 'Th', + 91: 'Pa', 92: 'U', 93: 'Np', 94: 'Pu', 95: 'Am', 96: 'Cm', 97: 'Bk', 98: 'Cf', 99: 'Es', 100: 'Fm', + 101: 'Md', 102: 'No', 103: 'Lr', 104: 'Rf', 105: 'Db', 106: 'Sg', 107: 'Bh', 108: 'Hs', 109: 'Mt', + 110: 'Ds', 111: 'Rg', 112: 'Cn', 113: 'Nh', 114: 'Fl', 115: 'Mc', 116: 'Lv', 117: 'Ts', 118: 'Og'} +NUMBER_BY_SYMBOL = {value: key for key, value in SYMBOL_BY_NUMBER.items()} + + +class CanteraWriter2(object): + """ + This class listens to a RMG subject and writes a Cantera YAML file + with the current state of the RMG model at every iteration. + """ + + def __init__(self, output_directory=''): + self.output_directory = output_directory + make_output_subdirectory(output_directory, 'cantera2') + + def update(self, rmg): + """ + Called whenever the RMG subject notifies listeners. + """ + save_cantera_files(rmg) + + +def save_cantera_files(rmg): + """ + Save the current reaction model to a set of Cantera YAML files. + + Creates: + 1. chem{N}.yaml (where N is num species) + 2. chem.yaml (latest copy) + """ + # Ensure subdirectory exists + cantera_dir = os.path.join(rmg.output_directory, 'cantera2') + if not os.path.exists(cantera_dir): + os.mkdir(cantera_dir) + + try: + site_density = rmg.surface_site_density.value_si + except (AttributeError, KeyError, TypeError): + site_density = None + + # ------------------------------------------------------------------------- + # 1. Save Core Model + # ------------------------------------------------------------------------- + num_species = len(rmg.reaction_model.core.species) + + # Define paths + this_cantera_path = os.path.join(cantera_dir, + 'chem{0:04d}.yaml'.format(num_species)) + latest_cantera_path = os.path.join(cantera_dir, 'chem.yaml') + + logging.info(f"Saving current model core to Cantera file: {this_cantera_path}") + + # Write the YAML file + save_cantera_model(rmg.reaction_model.core, this_cantera_path, site_density=site_density) + + # Copy to 'chem.yaml' (The latest file) + if os.path.exists(latest_cantera_path): + os.unlink(latest_cantera_path) + shutil.copy2(this_cantera_path, latest_cantera_path) + + # ------------------------------------------------------------------------- + # 2. Save Edge Model (Optional, matching ChemkinWriter logic) + # ------------------------------------------------------------------------- + if rmg.save_edge_species: + logging.info('Saving current model core and edge to Cantera file...') + + this_edge_path = os.path.join(cantera_dir, + 'chem_edge{0:04d}.yaml'.format(num_species)) + latest_edge_path = os.path.join(cantera_dir, 'chem_edge.yaml') + + # Create a simple container object to pass to save_cantera_model + class MixedModel: + def __init__(self, species, reactions): + self.species = species + self.reactions = reactions + + edge_model = MixedModel( + rmg.reaction_model.core.species + rmg.reaction_model.edge.species, + rmg.reaction_model.core.reactions + rmg.reaction_model.edge.reactions + ) + + save_cantera_model(edge_model, this_edge_path, site_density=site_density) + + if os.path.exists(latest_edge_path): + os.unlink(latest_edge_path) + shutil.copy2(this_edge_path, latest_edge_path) + + +def save_cantera_model(model_container, path, site_density=None): + """ + Internal helper to generate the dictionary and write the YAML file. + model_container must have .species and .reactions attributes (lists). + """ + species_list = model_container.species + reaction_list = model_container.reactions + + is_plasma = False + for sp in species_list: + if sp.is_electron(): + is_plasma = True + break + + # Generate Data + yaml_data = generate_cantera_data(species_list, reaction_list, is_plasma=is_plasma, site_density=site_density) + + # Write + with open(path, 'w') as f: + # sort_keys=False ensures 'units' comes first, then 'phases', etc. + yaml.dump(yaml_data, f, sort_keys=False, default_flow_style=None) + + +def generate_cantera_data(species_list, + reaction_list, + is_plasma=False, + site_density=None, + search_for_additional_elements=False, + ): + """ + Converts RMG objects into a dictionary structure compatible with Cantera YAML. + """ + # --- 1. Header & Units --- + # We output everything in SI units. + try: + from rmgpy.rmg.main import RMG + git_head, _ = RMG.get_git_commit(None, os.path.dirname(__file__)) + git_head = " (git commit: {0})".format(git_head[:7]) + except Exception: + git_head = '' + + data = { + 'description': 'RMG-Py Generated Mechanism', + 'generator': f'RMG-Py CanteraWriter2 at {__file__}{git_head}', + 'cantera-version': '3.1', + 'units': { + 'length': 'm', + 'time': 's', + 'quantity': 'mol', + 'activation-energy': 'J/mol' + } + } + + # --- 2. Phase Segregation (Gas vs Surface) --- + gas_species, surface_species, gas_reactions, surface_reactions = list(), list(), list(), list() + + for spc in species_list: + if spc.contains_surface_site(): + surface_species.append(spc) + else: + gas_species.append(spc) + + for rxn in reaction_list: + if rxn.is_surface_reaction(): + surface_reactions.append(rxn) + else: + gas_reactions.append(rxn) + + # --- 3. Phase Definitions --- + base_elements = ['H', 'C', 'O', 'N', 'Ne', 'Ar', 'He', 'Si', 'S', 'F', 'Cl', 'Br', 'I', 'E'] + elements_set = set(base_elements) + + if search_for_additional_elements: + for spc in species_list: + if spc.molecule and len(spc.molecule) > 0: + if spc.is_electron(): + elements_set.add('E') + is_plasma = True + else: + for elem in spc.molecule[0].get_element_count().keys(): + if elem != 'X': + elements_set.add(elem) + + phases = list() + + gas_phase_def = { + 'name': 'gas', + 'thermo': 'plasma' if is_plasma else 'ideal-gas', + 'elements': sorted(list(elements_set)), + 'species': [get_label(spc, species_list) for spc in gas_species], + 'kinetics': 'gas', + 'reactions': 'declared-species', + } + + if is_plasma: + gas_phase_def['transport'] = 'ionized-gas' + # Plasma specific defaults + gas_phase_def['electron-energy-distribution'] = { + 'type': 'isotropic', + 'shape-factor': 2.0, + 'mean-electron-energy': 1.0 + } + else: + gas_phase_def['transport'] = 'mixture-averaged' + + phases.append(gas_phase_def) + + if surface_species: + default_site_density = 2.5e-5 # mol/m^2 + + surface_phase_def = { + 'name': 'surface', + 'thermo': 'ideal-surface', + 'adjacent-phases': ['gas'], + 'elements': sorted(list(elements_set)), + 'species': [get_label(sp, species_list) for sp in surface_species], + 'kinetics': 'surface', + 'reactions': 'declared-species', + 'site-density': site_density or default_site_density + } + phases.append(surface_phase_def) + + data['phases'] = phases + + species_data = list() + for sp in species_list: + species_data.append(species_to_dict(sp, species_list)) + data['species'] = species_data + + reaction_data = list() + for rxn in gas_reactions: + entries = reaction_to_dict_list(rxn, species_list) + if entries: + reaction_data.extend(entries) + for rxn in surface_reactions: + entries = reaction_to_dict_list(rxn, species_list) + if entries: + reaction_data.extend(entries) + data['reactions'] = reaction_data + + return data + + +def species_to_dict(species, species_list): + """Convert an RMG Species object to a Cantera YAML dictionary.""" + + notes = list() + try: + notes.append(species.to_smiles()) + except: + pass + + # Composition + mol = species.molecule[0] + atom_dict = dict(mol.get_element_count()) + + # Number of electrons 'E' + # The special pseudo-element E is used in representing charged species, where it specifies + # the net number of electrons compared to the number needed to form a neutral species. + # That is, negatively charged ions will have E > 0, while positively charged ions will have E < 0. + # https://cantera.org/3.1/userguide/creating-mechanisms.html#elemental-composition + charge = mol.get_net_charge() + if 'E' not in atom_dict and charge != 0: + atom_dict['E'] = -charge + + # Sort composition by atomic number + atom_dict = {k: atom_dict[k] for k in sorted(atom_dict.keys(), key=lambda x: NUMBER_BY_SYMBOL.get(x, 999))} + + # Thermo (NASA7) + thermo_data = species.get_thermo_data() + + # Sort polynomials by Tmin + sorted_polys = sorted(thermo_data.polynomials, key=lambda p: p.Tmin.value_si) + + polys = [] + for poly in sorted_polys: + polys.append({ + 'T-range': [poly.Tmin.value_si, poly.Tmax.value_si], + 'data': poly.coeffs.tolist() # a0..a6 + }) + + # Build the base dictionary + species_entry = { + 'name': get_label(species, species_list), + 'composition': atom_dict, + 'thermo': { + 'model': 'NASA7', + 'temperature-ranges': [sorted_polys[0].Tmin.value_si, sorted_polys[0].Tmax.value_si, + sorted_polys[1].Tmax.value_si], + 'data': [polys[0]['data'], polys[1]['data']] + }, + } + + # Transport (if available) - Only relevant for gas phase usually + if species.transport_data and not species.contains_surface_site(): + td = species.transport_data + + transport_dict = { + 'model': 'gas', + 'geometry': 'atom' if td.shapeIndex == 0 else 'linear' if td.shapeIndex == 1 else 'nonlinear', + 'well-depth': td.epsilon.value_si / constants.R, # Kelvin + 'diameter': td.sigma.value_si * 1e10, # Angstroms + } + if td.dipoleMoment and td.dipoleMoment.value_si != 0.0: + transport_dict['dipole'] = td.dipoleMoment.value_si * 1e21 * constants.c # Debye + if getattr(td, 'polarizability', None) and td.polarizability.value_si != 0.0: + transport_dict['polarizability'] = td.polarizability.value_si * 1e30 # Angstrom^3 + if getattr(td, 'rotrelaxcollnum', None) and td.rotrelaxcollnum != 0.0: + transport_dict['rotational-relaxation'] = td.rotrelaxcollnum + if td.comment: + transport_dict['note'] = td.comment.strip() + species_entry['transport'] = transport_dict + + if species.thermo and species.thermo.comment: + clean_comment = species.thermo.comment.replace('\n', '; ').strip() + species_entry['thermo']['note'] = clean_comment + + if notes: + species_entry['note'] = " | ".join(notes) + + return species_entry + + +def reaction_to_dict_list(reaction, species_list=None): + """ + Convert an RMG Reaction object to a LIST of Cantera YAML dictionaries. + """ + # Check for MultiKinetics (duplicates grouped in one RMG object) + if isinstance(reaction.kinetics, (MultiArrhenius, MultiPDepArrhenius)): + entries = [] + sub_kinetics_list = reaction.kinetics.arrhenius + + for sub_kin in sub_kinetics_list: + sub_rxn = Reaction( + reactants=reaction.reactants, + products=reaction.products, + reversible=reaction.reversible, + kinetics=sub_kin, + duplicate=True + ) + sub_result = reaction_to_dict_list(sub_rxn, species_list) + if sub_result: + entries.extend(sub_result) + return entries + + kin = reaction.kinetics + + # Generate equation string + equation = get_reaction_equation(reaction, species_list) + entry = {'equation': equation} + + if reaction.duplicate: + entry['duplicate'] = True + + # --- Kinetics Serialization --- + + # 1. Surface Kinetics + if isinstance(kin, StickingCoefficient): + entry['type'] = 'sticking-Arrhenius' + entry['sticking-coefficient'] = {'A': kin.A.value_si, 'b': kin.n.value_si, 'Ea': kin.Ea.value_si} + + elif isinstance(kin, SurfaceArrhenius): + entry['type'] = 'interface-Arrhenius' + entry['rate-constant'] = {'A': kin.A.value_si, 'b': kin.n.value_si, 'Ea': kin.Ea.value_si} + + # 2. Gas Kinetics + elif isinstance(kin, Arrhenius): + entry['rate-constant'] = {'A': kin.A.value_si, 'b': kin.n.value_si, 'Ea': kin.Ea.value_si} + + elif isinstance(kin, Chebyshev): + entry['type'] = 'Chebyshev' + entry['temperature-range'] = [kin.Tmin.value_si, kin.Tmax.value_si] + entry['pressure-range'] = [kin.Pmin.value_si, kin.Pmax.value_si] + entry['data'] = kin.coeffs.value_si.tolist() + + elif isinstance(kin, ThirdBody): + entry['type'] = 'three-body' + entry['rate-constant'] = { + 'A': kin.arrheniusLow.A.value_si, + 'b': kin.arrheniusLow.n.value_si, + 'Ea': kin.arrheniusLow.Ea.value_si + } + entry['efficiencies'] = {lbl: v for m, v in kin.efficiencies.items() if + (lbl := get_label(m, species_list)) is not None} + + elif isinstance(kin, Troe): + entry['type'] = 'falloff' + entry['high-P-rate-constant'] = { + 'A': kin.arrheniusHigh.A.value_si, + 'b': kin.arrheniusHigh.n.value_si, + 'Ea': kin.arrheniusHigh.Ea.value_si + } + entry['low-P-rate-constant'] = { + 'A': kin.arrheniusLow.A.value_si, + 'b': kin.arrheniusLow.n.value_si, + 'Ea': kin.arrheniusLow.Ea.value_si + } + troe_p = {'A': kin.alpha, 'T3': kin.T3.value_si, 'T1': kin.T1.value_si} + if kin.T2: + troe_p['T2'] = kin.T2.value_si + entry['Troe'] = troe_p + entry['efficiencies'] = {lbl: v for m, v in kin.efficiencies.items() if + (lbl := get_label(m, species_list)) is not None} + + elif isinstance(kin, Lindemann): + entry['type'] = 'falloff' + entry['high-P-rate-constant'] = { + 'A': kin.arrheniusHigh.A.value_si, + 'b': kin.arrheniusHigh.n.value_si, + 'Ea': kin.arrheniusHigh.Ea.value_si + } + entry['low-P-rate-constant'] = { + 'A': kin.arrheniusLow.A.value_si, + 'b': kin.arrheniusLow.n.value_si, + 'Ea': kin.arrheniusLow.Ea.value_si + } + entry['efficiencies'] = {lbl: v for m, v in kin.efficiencies.items() if + (lbl := get_label(m, species_list)) is not None} + + elif isinstance(kin, PDepArrhenius): + # Check if any pressure point uses MultiArrhenius (sum of rates) + has_multi = any(isinstance(arr, MultiArrhenius) for arr in kin.arrhenius) + + if has_multi: + max_terms = 0 + for arr in kin.arrhenius: + if isinstance(arr, MultiArrhenius): + max_terms = max(max_terms, len(arr.arrhenius)) + else: + max_terms = max(max_terms, 1) + + entries = [] + for i in range(max_terms): + sub_entry = entry.copy() + sub_entry['type'] = 'pressure-dependent-Arrhenius' + sub_entry['duplicate'] = True + + rates = [] + for P, arr in zip(kin.pressures.value_si, kin.arrhenius): + current_arr = None + if isinstance(arr, MultiArrhenius): + if i < len(arr.arrhenius): + current_arr = arr.arrhenius[i] + elif isinstance(arr, Arrhenius): + if i == 0: + current_arr = arr + + if current_arr: + rates.append({ + 'P': P, + 'A': current_arr.A.value_si, + 'b': current_arr.n.value_si, + 'Ea': current_arr.Ea.value_si + }) + else: + rates.append({'P': P, 'A': 0.0, 'b': 0.0, 'Ea': 0.0}) + + sub_entry['rate-constants'] = rates + entries.append(sub_entry) + return entries + + else: + entry['type'] = 'pressure-dependent-Arrhenius' + rates = [] + for P, arr in zip(kin.pressures.value_si, kin.arrhenius): + rates.append({ + 'P': P, + 'A': arr.A.value_si, + 'b': arr.n.value_si, + 'Ea': arr.Ea.value_si + }) + entry['rate-constants'] = rates + + else: + logging.warning(f"Skipping reaction {equation}: Unknown kinetics type {type(kin)}") + return [] + + # --- Coverage Dependencies --- + if hasattr(kin, 'coverage_dependence') and kin.coverage_dependence: + cov_deps = {} + for sp, cov_params in kin.coverage_dependence.items(): + sp_label = get_label(sp, species_list) + if sp_label: + # Cantera YAML expects { a: ..., m: ..., E: ... } + cov_deps[sp_label] = { + 'a': cov_params.a.value_si, + 'm': cov_params.m.value_si, + 'E': cov_params.E.value_si + } + if cov_deps: + entry['coverage-dependencies'] = cov_deps + + # --- Metadata / Notes --- + note_parts = list() + if isinstance(reaction, TemplateReaction): + note_parts.append(f"Source: Template family {reaction.family}") + elif isinstance(reaction, LibraryReaction): + note_parts.append(f"Source: Library {reaction.library}") + elif isinstance(reaction, PDepReaction): + note_parts.append(f"Source: PDep Network #{reaction.network.index}") + elif isinstance(reaction, Reaction): + note_parts.append(f"Source: P{reaction.kinetics.comment}") + + if hasattr(kin, 'comment') and kin.comment: + clean_comment = kin.comment.replace('\n', '; ').strip() + if clean_comment: + note_parts.append(clean_comment) + + if reaction.specific_collider: + note_parts.append(f"Specific collider: {reaction.specific_collider.label}") + + if note_parts: + entry['note'] = " | ".join(note_parts) + + return [entry] + + +def get_reaction_equation(reaction, species_list): + """Helper to build reaction string""" + reactants_str = " + ".join([get_label(r, species_list) for r in reaction.reactants]) + products_str = " + ".join([get_label(p, species_list) for p in reaction.products]) + + suffix = "" + kin = reaction.kinetics + if isinstance(kin, (ThirdBody, Lindemann, Troe)): + if hasattr(reaction, 'specific_collider') and reaction.specific_collider: + suffix = " + " + get_label(reaction.specific_collider, species_list) + else: + suffix = " (+ M)" + + return reactants_str + suffix + " <=> " + products_str + suffix + + +def get_label(obj: Union['Species', 'Molecule'], species_list: list['Species']): + if species_list: + for sp in species_list: + if sp.is_isomorphic(obj): + return f'{sp.label}({sp.index})' if sp.index > 0 else sp.label + return None diff --git a/rmgpy/yml.py b/rmgpy/yaml_rms.py similarity index 98% rename from rmgpy/yml.py rename to rmgpy/yaml_rms.py index 8b6e9f771f4..fd8d73fae24 100644 --- a/rmgpy/yml.py +++ b/rmgpy/yaml_rms.py @@ -49,7 +49,7 @@ from rmgpy.util import make_output_subdirectory -def convert_chemkin_to_yml(chemkin_path, dictionary_path=None, output="chem.rms"): +def convert_chemkin_to_rms(chemkin_path, dictionary_path=None, output="chem.rms"): if dictionary_path: spcs, rxns = load_chemkin_file(chemkin_path, dictionary_path=dictionary_path) else: @@ -57,7 +57,7 @@ def convert_chemkin_to_yml(chemkin_path, dictionary_path=None, output="chem.rms" write_yml(spcs, rxns, path=output) -def write_yml(spcs, rxns, solvent=None, solvent_data=None, path="chem.yml"): +def write_rms(spcs, rxns, solvent=None, solvent_data=None, path="chem.rms"): result_dict = get_mech_dict(spcs, rxns, solvent=solvent, solvent_data=solvent_data) with open(path, 'w') as f: yaml.dump(result_dict, stream=f) @@ -279,5 +279,5 @@ def update(self, rmg): solvent_data = None if rmg.solvent: solvent_data = rmg.database.solvation.get_solvent_data(rmg.solvent) - write_yml(rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, solvent=rmg.solvent, solvent_data=solvent_data, + write_rms(rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, solvent=rmg.solvent, solvent_data=solvent_data, path=os.path.join(self.output_directory, 'rms', 'chem{}.rms').format(len(rmg.reaction_model.core.species))) diff --git a/scripts/rmg2to3.py b/scripts/rmg2to3.py index a2e9a3db005..55440fd949d 100644 --- a/scripts/rmg2to3.py +++ b/scripts/rmg2to3.py @@ -1062,7 +1062,7 @@ 'processToSpeciesNetworks': 'process_to_species_networks', 'processPdepNetworks': 'process_pdep_networks', 'processReactionsToSpecies': 'process_reactions_to_species', - 'generateCanteraFiles': 'generate_cantera_files', + 'generateCanteraFiles': 'generate_cantera_files_from_chemkin', 'initializeReactionThresholdAndReactFlags': 'initialize_reaction_threshold_and_react_flags', 'updateReactionThresholdAndReactFlags': 'update_reaction_threshold_and_react_flags', 'saveEverything': 'save_everything', diff --git a/test/rmgpy/rmg/mainTest.py b/test/rmgpy/rmg/mainTest.py index fdca40c6808..3b8c2768699 100644 --- a/test/rmgpy/rmg/mainTest.py +++ b/test/rmgpy/rmg/mainTest.py @@ -55,7 +55,10 @@ def setup_class(cls): cls.seedKinetics = os.path.join(cls.databaseDirectory, "kinetics", "libraries", "testSeed") cls.seedKineticsEdge = os.path.join(cls.databaseDirectory, "kinetics", "libraries", "testSeed_edge") - os.makedirs(os.path.join(cls.testDir, cls.outputDir), exist_ok=True) + output_path = os.path.join(cls.testDir, cls.outputDir) + if os.path.exists(output_path): + shutil.rmtree(output_path) + os.mkdir(output_path) cls.rmg = RMG( input_file=os.path.join(cls.testDir, "input.py"), @@ -172,21 +175,74 @@ def test_rmg_memory(self): Rmem.generate_cond() Rmem.get_cond() - def test_make_cantera_input_file(self): + def test_make_cantera_input_file_from_ck(self): + """ + This test ensures that a usable Cantera input file is created via the Chemkin to Cantera conversion. + """ + import cantera as ct + + cantera_files = os.path.join(self.rmg.output_directory, "cantera_from_ck") + files = os.listdir(cantera_files) + for f in files: + if ".yaml" in f: + try: + ct.Solution(os.path.join(cantera_files, f)) + except: + assert False, "The output Cantera file is not loadable in Cantera." + + def test_make_cantera_input_file_directly(self): """ - This test ensures that a usable Cantera input file is created. + This tests to ensure that a usable Cantera input file is created via direct yaml writer. """ import cantera as ct - outName = os.path.join(self.rmg.output_directory, "cantera") - files = os.listdir(outName) + cantera_files = os.path.join(self.rmg.output_directory, "cantera1") + files = os.listdir(cantera_files) for f in files: if ".yaml" in f: try: - ct.Solution(os.path.join(outName, f)) + ct.Solution(os.path.join(cantera_files, f)) except: assert False, "The output Cantera file is not loadable in Cantera." + def test_cantera_input_files_match_chemkin_later(self): + """ + Copy the Cantera YAML files (generated directly by RMG and converted from Chemkin) + to the test data directory so that yaml_cantera1Test can compare them. + """ + # Find the RMG-generated cantera yaml file (named chem{N}.yaml) + cantera_dir = os.path.join(self.rmg.output_directory, "cantera1") + cantera_from_ck_dir = os.path.join( + self.rmg.output_directory, "cantera_from_ck" + ) + + # Get the yaml files generated directly by RMG + cantera_files = [ + f for f in os.listdir(cantera_dir) if f.endswith('.yaml') + ] + assert len(cantera_files) > 0, \ + "No Cantera YAML files found in cantera1 directory" + # Sort by the number in the filename to get the final mechanism + cantera_files.sort( + key=lambda x: int(''.join(filter(str.isdigit, x)) or 0), + reverse=True + ) + rmg_yaml_file = cantera_files[0] + rmg_yaml_path = os.path.join(cantera_dir, rmg_yaml_file) + + # Copy RMG-generated YAML to test data directory + test_data_cantera_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'cantera1', 'from_main_test.yaml') + shutil.copy(rmg_yaml_path, test_data_cantera_target) + + # Get the yaml file converted from chemkin + ck_yaml_file = "chem.yaml" + ck_yaml_path = os.path.join(cantera_from_ck_dir, ck_yaml_file) + assert os.path.exists(ck_yaml_path), f"Chemkin-converted YAML file {ck_yaml_file} not found" + + # Copy chemkin-converted YAML to test data directory + test_data_chemkin_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'chemkin', 'from_main_test.yaml') + shutil.copy(ck_yaml_path, test_data_chemkin_target) + @pytest.mark.functional class TestRestartWithFilters: @@ -360,3 +416,172 @@ def teardown_class(cls): os.remove(os.path.join(cls.test_dir, "RMG.profile.dot")) os.remove(os.path.join(cls.test_dir, "RMG.profile.dot.ps2")) + +class TestCanteraOutputConversion: + """ + Tests if we can convert Chemkin files to Cantera files without crashing. + (Or raising an exception for bad files.) + """ + def setup_class(self): + self.chemkin_files = { + """ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + +END + +SPECIES + ethane(1) + CH3(4) +END + +THERM ALL + 300.000 1000.000 5000.000 + +ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 + 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 +-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3 +-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4 + +CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1 + 3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2 + 1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3 +-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000 + +END +""": True, + """ELEMENTS + CI /13.003/ + O + OI /18.000/ + N + +END + +SPECIES + ethane(1) + CH3(4) +END + +THERM ALL + 300.000 1000.000 5000.000 + +ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 + 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 +-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3 +-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4 + +CH3(4) H 3 C 1 G100.000 5000.000 1337.62 1 + 3.54144859E+00 4.76788187E-03-1.82149144E-06 3.28878182E-10-2.22546856E-14 2 + 1.62239622E+04 1.66040083E+00 3.91546822E+00 1.84153688E-03 3.48743616E-06 3 +-3.32749553E-09 8.49963443E-13 1.62856393E+04 3.51739246E-01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000 + +END +""": False, + """ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + +END + +SPECIES + ethane(1) + CH3(4) +END + +THERM ALL + 300.000 1000.000 5000.000 + +ethane(1) H 6 C 2 G100.000 5000.000 954.52 1 + 4.58987205E+00 1.41507042E-02-4.75958084E-06 8.60284590E-10-6.21708569E-14 2 +-1.27217823E+04-3.61762003E+00 3.78032308E+00-3.24248354E-03 5.52375224E-05 3 +-6.38573917E-08 2.28633835E-11-1.16203404E+04 5.21037799E+00 4 + +END + +REACTIONS KCAL/MOLE MOLES + +CH3(4)+CH3(4)=ethane(1) 8.260e+17 -1.400 1.000 + +END +""": False, + } + self.rmg = RMG() + self.dir_name = "temp_dir_for_testing" + self.rmg.output_directory = os.path.join(originalPath, "..", "test", "rmgpy", "test_data", self.dir_name) + + self.tran_dat = """ +! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data +! Name Index epsilon/k_B sigma mu alpha Zrot Source +ethane(1) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech +CH3(4) 2 144.001 3.800 0.000 0.000 0.000 ! GRI-Mech + """ + + def teardown_class(self): + os.chdir(originalPath) + # try to remove the tree. If testChemkinToCanteraConversion properly + # ran, the files should already be removed. + try: + shutil.rmtree(self.dir_name) + except OSError: + pass + # go back to the main RMG-Py directory + os.chdir("..") + + def test_chemkin_to_cantera_conversion(self): + """ + Tests that good and bad chemkin files raise proper exceptions + """ + + from cantera.ck2yaml import InputError + + for ck_input, works in self.chemkin_files.items(): + os.chdir(originalPath) + os.mkdir(self.dir_name) + os.chdir(self.dir_name) + + f = open("chem001.inp", "w") + f.write(ck_input) + f.close() + + f = open("tran.dat", "w") + f.write(self.tran_dat) + f.close() + + if works: + self.rmg.generate_cantera_files_from_chemkin(os.path.join(os.getcwd(), "chem001.inp")) + else: + with pytest.raises(InputError): + self.rmg.generate_cantera_files_from_chemkin(os.path.join(os.getcwd(), "chem001.inp")) + + # clean up + os.chdir(originalPath) + shutil.rmtree(self.dir_name) diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera1/chem37.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera1/chem37.yaml new file mode 100644 index 00000000000..fb51b83acd2 --- /dev/null +++ b/test/rmgpy/test_data/yaml_writer_data/cantera1/chem37.yaml @@ -0,0 +1,1064 @@ +generator: RMG +date: Thu, 12 Feb 2026 17:20:54 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + + +phases: +- name: gas + thermo: ideal-gas + elements: [H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, CI, OI, X] + species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), HO2(6), O2(7), H2O2(8), CH(9), CO(10), CH2(11), HCO(12), CH2(S)(13), CH3(14), CH2O(15), CH4(16), CO2(17), CH2OH(18), CH3O(19), CH3OH(20), C2H(21), C2H2(22), HCCO(23), C2H3(24), CH2CO(25), C2H4(26), C2H5(27), H2O(28), C(29), HCCOH(30), CH2CHO(31), CH3CHO(32), C3H8(33)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: D + atomic-weight: 2.014102 +- symbol: T + atomic-weight: 3.016049 +- symbol: CI + atomic-weight: 13.003354 +- symbol: OI + atomic-weight: 17.999159 +- symbol: X + atomic-weight: 195.083 + +species: +- name: ethane(1) + composition: {C: 2.0, H: 6.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 954.5144031334647, 5000.0] + data: + - [3.7803346224806567, -0.0032426248016814156, 5.5238039667703986e-05, -6.38580941600652e-08, + 2.2863696561761182e-11, -11620.34087553736, 5.21033694605818] + - [4.589833066591745, 0.014150771489133034, -4.759620028277478e-06, 8.602939168659721e-10, + -6.217163483041157e-14, -12721.766252833615, -3.617401162808474] + transport: {model: gas, geometry: nonlinear, diameter: 4.3020000000000005, well-depth: 252.30104810022812, + rotational-relaxation: 1.5, note: GRI-Mech} +- name: O(2) + composition: {O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 4879.79935843716, 5000.0] + data: + - [2.500000000525325, -3.0168053118223457e-12, 3.745821408661492e-15, -1.50856878452712e-18, + 1.8662647138106804e-22, 29230.244128498045, 5.126164270441565] + - [4.284610711633441, -0.001454946491116745, 4.448043060261492e-07, -6.043596423527559e-11, + 3.0792155132960395e-15, 27479.11867419105, -6.321993547101339] + transport: {model: gas, geometry: atom, diameter: 2.7500000000000004, well-depth: 80.00026940977129, + note: GRI-Mech} +- name: H2(3) + composition: {H: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1959.0698277085164, 5000.0] + data: + - [3.4353639329701426, 0.00021271195316551332, -2.7862867098587985e-07, 3.4027001259222403e-10, + -7.760390451747151e-14, -1031.359829839998, -3.908416612979825] + - [2.7881850902828478, 0.0005876159208336712, 1.590221304411447e-07, -5.5276253610419804e-11, + 4.3432812009578456e-15, -596.1556324770212, 0.11261849412712331] + transport: {model: gas, geometry: linear, diameter: 2.9200000000000004, well-depth: 38.00012796964137, + polarizability: 0.7900000000000005, rotational-relaxation: 280.0, note: GRI-Mech} +- name: H(4) + composition: {H: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 4879.79935843716, 5000.0] + data: + - [2.500000000525325, -3.0168053118223457e-12, 3.745821408661492e-15, -1.50856878452712e-18, + 1.8662647138106804e-22, 25474.21776867628, -0.44497289858131656] + - [4.284610711633441, -0.001454946491116745, 4.448043060261492e-07, -6.043596423527559e-11, + 3.0792155132960395e-15, 23723.092314369285, -11.893130716124219] + transport: {model: gas, geometry: atom, diameter: 2.0500000000000003, well-depth: 145.00018762466215, + note: GRI-Mech} +- name: OH(5) + composition: {H: 1.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1145.755403079624, 5000.0] + data: + - [3.5145683934001286, 2.9273429188357182e-05, -5.321505975500024e-07, 1.0194752070317098e-09, + -3.859394051948587e-13, 3414.2541816360504, 2.104347562369628] + - [3.0719372419934894, 0.0006040198392479647, -1.398059297509044e-08, -2.13440813121432e-11, + 2.480613665472284e-15, 3579.3879210270147, 4.578014689142749] + transport: {model: gas, geometry: linear, diameter: 2.7500000000000004, well-depth: 80.00026940977129, + note: GRI-Mech} +- name: HO2(6) + composition: {H: 1.0, O: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 932.1532512001958, 5000.0] + data: + - [4.045944875829953, -0.0017346477878945202, 1.0376651826495081e-05, -1.0220252214615669e-08, + 3.3490858128922264e-12, -986.7542445427946, 4.635812941726547] + - [3.2102385692345945, 0.0036794199100510217, -1.2770157188058695e-06, 2.1804525899094575e-10, + -1.46337934635495e-14, -910.3684968001094, 8.182918800803932] + transport: {model: gas, geometry: nonlinear, diameter: 3.4580000000000015, well-depth: 107.40032560095216, + rotational-relaxation: 1.0, note: GRI-Mech} +- name: O2(7) + composition: {O: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1074.5521361789392, 5000.0] + data: + - [3.537322428075094, -0.001215716474485827, 5.316202537894624e-06, -4.894464339332577e-09, + 1.4584625824988387e-12, -1038.5884879849852, 4.6836818274255805] + - [3.153820808116162, 0.001678043706296639, -7.699742361853628e-07, 1.5127546212659464e-10, + -1.0878241391465713e-14, -1040.8172823427822, 6.167558317035532] + transport: {model: gas, geometry: linear, diameter: 3.4580000000000015, well-depth: 107.40032560095216, + polarizability: 1.6000000000000008, rotational-relaxation: 3.8, note: GRI-Mech} +- name: H2O2(8) + composition: {H: 2.0, O: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 908.8684310710266, 5000.0] + data: + - [3.7313606074110663, 0.003350677143271547, 9.35045148633553e-06, -1.5210130774428238e-08, + 6.41593098227978e-12, -17721.17092257352, 5.459099197601417] + - [5.415780648162937, 0.00261009267786374, -4.39898682777635e-07, 4.911036132933848e-11, + -3.352020763906896e-15, -18302.949715286108, -4.0224457446790165] + transport: {model: gas, geometry: nonlinear, diameter: 3.4580000000000015, well-depth: 107.40032560095216, + rotational-relaxation: 3.8, note: GRI-Mech} +- name: CH(9) + composition: {C: 1.0, H: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 926.5085439203854, 5000.0] + data: + - [4.114892273585301, -0.00036116143958226667, -6.346991343158507e-06, 1.0588285015813845e-08, + -4.5703432807545634e-12, 75083.85500259689, 1.6126647739309432] + - [2.3397062812226777, 0.0017586263783017052, -8.029429586931264e-07, 1.4046368662396407e-10, + -8.475489693201224e-15, 75650.76178854634, 11.325593126583742] + transport: {model: gas, geometry: linear, diameter: 2.7500000000000004, well-depth: 80.00026940977129, + note: GRI-Mech} +- name: CO(10) + composition: {C: 1.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1571.6354049877452, 5000.0] + data: + - [3.568380055982004, -0.0008521263402336211, 2.4891798891593604e-06, -1.5633122645097502e-09, + 3.135958522080883e-13, -14284.254942618061, 3.579121509613098] + - [2.9130623895850025, 0.0016465845638618018, -6.886182100781054e-07, 1.2103808090664696e-10, + -7.840235626849002e-15, -14180.882289201463, 6.710482560882116] + transport: {model: gas, geometry: linear, diameter: 3.6500000000000004, well-depth: 98.10027624123336, + polarizability: 1.9500000000000008, rotational-relaxation: 1.8, note: GRI-Mech} +- name: CH2(11) + composition: {C: 1.0, H: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1104.6128503352172, 5000.0] + data: + - [4.011923849724262, -0.00015497847580878422, 3.2629776291924734e-06, -2.404217705414533e-09, + 5.69496611389829e-13, 45867.68022129885, 0.5332005986734291] + - [3.149833757942214, 0.0029667427819629355, -9.760559563544758e-07, 1.5411530652523485e-10, + -9.503383428759635e-15, 46058.13907773092, 4.778077271974439] + transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698, + note: GRI-Mech} +- name: HCO(12) + composition: {C: 1.0, H: 1.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1565.710769814448, 5000.0] + data: + - [4.356025045126686, -0.003470918444335241, 1.256654231917654e-05, -9.995007073537849e-09, + 2.27892189587309e-12, 3995.7702996929706, 2.7511090101863274] + - [4.618500712117856, 0.005044801124538438, -4.392527572410329e-06, 9.733079685032755e-10, + -7.074558293290182e-14, 2787.5927799665187, -2.228626796116413] + transport: {model: gas, geometry: nonlinear, diameter: 3.590000000000001, well-depth: 498.001556803607, + note: GRI-Mech} +- name: CH2(S)(13) + composition: {C: 1.0, H: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1442.3734183050428, 5000.0] + data: + - [4.102642374766526, -0.001440670363156292, 5.4506516898649474e-06, -3.5799832495551506e-09, + 7.56181002008421e-13, 50400.57855875044, -0.4117607276871079] + - [2.626501250591716, 0.003947589008801476, -1.4992204676038928e-06, 2.545345972181073e-10, + -1.629522814282525e-14, 50691.73943964913, 6.783633187716576] + transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698, + note: GRI-Mech} +- name: CH3(14) + composition: {C: 1.0, H: 3.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1337.6273973529305, 5000.0] + data: + - [3.9154676147507557, 0.0018415431771402861, 3.487417742251006e-06, -3.327476223794935e-09, + 8.499569335220797e-13, 16285.639372336085, 0.35174147165449815] + - [3.5414574177499976, 0.00476786844100677, -1.8214843098772305e-06, 3.288765982944306e-10, + -2.2254560301941414e-14, 16223.957944002335, 1.660350070273034] + transport: {model: gas, geometry: nonlinear, diameter: 3.8, well-depth: 144.00072548202698, + note: GRI-Mech} +- name: CH2O(15) + composition: {C: 1.0, H: 2.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1402.2805526136196, 5000.0] + data: + - [4.322897204846498, -0.005063284728937348, 2.1515595139387085e-05, -1.7652180675797467e-08, + 4.318163163554022e-12, -14278.95652991198, 2.3924207303721055] + - [3.179926922536179, 0.009556026740837536, -6.273035810535522e-06, 1.3355498062812185e-09, + -9.684138870385007e-14, -15075.214471261344, 4.310905996593398] + transport: {model: gas, geometry: nonlinear, diameter: 3.590000000000001, well-depth: 498.001556803607, + rotational-relaxation: 2.0, note: GRI-Mech} +- name: CH4(16) + composition: {C: 1.0, H: 4.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1084.1184988064424, 5000.0] + data: + - [4.205416332329364, -0.0053555861977321725, 2.5112368844591466e-05, -2.137633638251667e-08, + 5.975260270081695e-12, -10161.943352700215, -0.921283217687999] + - [0.9082594301968506, 0.011454096182441033, -4.571744119658087e-06, 8.291930285055165e-10, + -5.663160065769571e-14, -9719.971679939605, 13.993130069236978] + transport: {model: gas, geometry: nonlinear, diameter: 3.746000000000001, well-depth: 141.400440100105, + polarizability: 2.600000000000002, rotational-relaxation: 13.0, note: GRI-Mech} +- name: CO2(17) + composition: {C: 1.0, O: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 988.8792165501785, 5000.0] + data: + - [3.2786194655978216, 0.0027414245150382366, 7.161087380779324e-06, -1.0803190155222457e-08, + 4.143018369506411e-12, -48470.31480234436, 5.979336005045452] + - [4.546063969518606, 0.0029191872237090697, -1.15486862947614e-06, 2.2766109912229239e-10, + -1.709161131334096e-14, -48980.346162154165, -1.4325681051130863] + transport: {model: gas, geometry: linear, diameter: 3.763, well-depth: 244.00106224424113, + polarizability: 2.650000000000001, rotational-relaxation: 2.1, note: GRI-Mech} +- name: CH2OH(18) + composition: {C: 1.0, H: 3.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 895.0204345818915, 5000.0] + data: + - [3.7117315833723783, 0.0019312552003311794, 2.123343903525342e-05, -3.0314691853045804e-08, + 1.2487294283351865e-11, -4007.4588500659574, 7.292051245756898] + - [6.056341013899222, 0.0030216639820613593, 1.7253578062650515e-08, -6.963798357904168e-11, + 5.183057208559647e-15, -4890.522419625227, -6.347890258784624] + transport: {model: gas, geometry: nonlinear, diameter: 3.6900000000000013, well-depth: 417.00182525120056, + dipole: 1.7000000000000002, rotational-relaxation: 2.0, note: GRI-Mech} +- name: CH3O(19) + composition: {C: 1.0, H: 3.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 916.8829933493292, 5000.0] + data: + - 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[3.0385258829300867, 0.011544973952542158, -2.13265852063806e-05, 1.819350823632288e-08, + -5.415993206993174e-12, 66398.01424823917, 5.966773012271312] + - [4.008490886894203, 0.002068109058886469, 6.052729760746552e-08, -1.1771451581485252e-10, + 1.2928683868586873e-14, 66529.50618863567, 2.796351296333425] + transport: {model: gas, geometry: linear, diameter: 4.1000000000000005, well-depth: 209.00064369691785, + rotational-relaxation: 2.5, note: GRI-Mech} +- name: C2H2(22) + composition: {C: 2.0, H: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 888.6332573698685, 5000.0] + data: + - [3.035738949883715, 0.007712496693701177, 2.5345213214295086e-06, -1.08127265252239e-08, + 5.507293253410737e-12, 25852.644682349142, 4.5446426540356955] + - [5.762066268732216, 0.0023715503931059697, -1.495605027989058e-07, -2.1920816379730627e-11, + 2.218242568519203e-15, 25094.44163581229, -9.8262031130909] + transport: {model: gas, geometry: linear, diameter: 4.1000000000000005, well-depth: 209.00064369691785, + rotational-relaxation: 2.5, note: GRI-Mech} +- name: HCCO(23) + composition: {C: 2.0, H: 1.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 936.0638338156455, 5000.0] + data: + - [3.4564741981105866, 0.010572845910406789, -7.359887544424862e-06, 7.973601023123888e-10, + 8.645361824368292e-13, 22595.687979098253, 7.094959188530954] + - [5.998100748851587, 0.0031448049708706263, -9.578070880754557e-07, 1.5562258265125954e-10, + -1.0430954138010283e-14, 21969.46633246845, -5.802336802503179] + transport: {model: gas, geometry: nonlinear, diameter: 2.5000000000000013, well-depth: 150.00110650441783, + rotational-relaxation: 1.0, note: GRI-Mech} +- name: C2H3(24) + composition: {C: 2.0, H: 3.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 931.962212023413, 5000.0] + data: + - [3.9067047590631243, -0.004062401870992019, 3.867797131347494e-05, -4.629759538060542e-08, + 1.7290017979428887e-11, 34797.178287230156, 6.097892190067856] + - [5.447967662251187, 0.00498355761818403, -1.0882055482609133e-06, 1.798367816959015e-10, + -1.450958438072393e-14, 33829.773755408794, -4.878094367523621] + transport: {model: gas, geometry: nonlinear, diameter: 4.1000000000000005, well-depth: 209.00064369691785, + rotational-relaxation: 1.0, note: GRI-Mech} +- name: CH2CO(25) + composition: {C: 2.0, H: 2.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 956.6656011892545, 5000.0] + data: + - [3.527484868198769, 0.007083431684664057, 9.178099855378612e-06, -1.6426760109754908e-08, + 6.711755426805425e-12, -7123.942572682992, 5.74371829305644] + - [5.764873997589697, 0.0059657238881748115, -1.9849417709511083e-06, 3.5276291146959303e-10, + -2.5163477230913927e-14, -7928.969043520739, -6.921342493299217] + transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149, + rotational-relaxation: 2.0, note: GRI-Mech} +- name: C2H4(26) + composition: {C: 2.0, H: 4.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 940.4497705659531, 5000.0] + data: + - [3.9797326352949947, -0.007575453789267002, 5.529678698868997e-05, -6.362143160193159e-08, + 2.317638705628905e-11, 5077.461359544857, 4.046269426569092] + - [5.203031247572093, 0.007824359839574056, -2.126796144827025e-06, 3.796814949883357e-10, + -2.946631428179492e-14, 3936.265997966851, -6.624318742964474] + transport: {model: gas, geometry: nonlinear, diameter: 3.9710000000000005, well-depth: 280.80075319274636, + rotational-relaxation: 1.5, note: GRI-Mech} +- name: C2H5(27) + composition: {C: 2.0, H: 5.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 900.3099228102404, 5000.0] + data: + - [3.821848556135043, -0.003433763143364544, 5.0926334047127734e-05, -6.202202345512878e-08, + 2.3707738051150388e-11, 13066.012370104248, 7.616389151369181] + - [5.156175696399722, 0.009431283701050461, -1.8194942565372616e-06, 2.212040128713919e-10, + -1.434882242322594e-14, 12064.09587982507, -2.9108014724041458] + transport: {model: gas, geometry: nonlinear, diameter: 4.3020000000000005, well-depth: 252.30104810022812, + rotational-relaxation: 1.5, note: GRI-Mech} +- name: H2O(28) + composition: {H: 2.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1130.2319853652602, 5000.0] + data: + - [4.057635244976516, -0.000787929225105982, 2.9087532150254498e-06, -1.4751627131997937e-09, + 2.1283291481264233e-13, -30281.586610762744, -0.3113619340114124] + - [2.843254544943804, 0.002751078821407235, -7.810277930349724e-07, 1.0724278935682e-10, + -5.793853249378119e-15, -29958.61459796287, 5.91039666022087] + transport: {model: gas, geometry: nonlinear, diameter: 2.6050000000000004, well-depth: 572.4019516813576, + dipole: 1.8439999999999999, rotational-relaxation: 4.0, note: GRI-Mech} +- name: C(29) + composition: {C: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 4879.79935843716, 5000.0] + data: + - [2.500000000525325, -3.0168053118223457e-12, 3.745821408661492e-15, -1.50856878452712e-18, + 1.8662647138106804e-22, 85474.52470338001, 3.6597842044554127] + - [4.284610711633441, -0.001454946491116745, 4.448043060261492e-07, -6.043596423527559e-11, + 3.0792155132960395e-15, 83723.39924907302, -7.788373613087492] + transport: {model: gas, geometry: atom, diameter: 3.2980000000000005, well-depth: 71.40020436655509, + note: GRI-Mech} +- name: HCCOH(30) + composition: {C: 2.0, H: 2.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 1009.8637012999272, 5000.0] + data: + - [3.3040942887788036, 0.012502409623651178, -3.794927006611445e-06, -4.463467889140594e-09, + 2.663296445786703e-12, 8782.035285298029, 7.197158046610339] + - [6.7124421084557255, 0.005148352546985302, -2.0007961255073056e-06, 3.788220622098627e-10, + -2.7409371539817003e-14, 7780.241038335323, -10.831303171558623] + transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149, + rotational-relaxation: 2.0, note: GRI-Mech} +- name: CH2CHO(31) + composition: {C: 2.0, H: 3.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 914.2226271625849, 5000.0] + data: + - [3.347130453665468, 0.0012881035572560081, 5.3995556395542196e-05, -7.841000105557811e-08, + 3.2406524239757355e-11, -2992.843237304796, 8.973167218050092] + - [11.726206662141818, -0.0014737830707500419, 2.9075381782842925e-06, -5.970291776561193e-10, + 3.7030834073193464e-14, -5941.56000498158, -38.44741802663305] + transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149, + rotational-relaxation: 2.0, note: GRI-Mech} +- name: CH3CHO(32) + composition: {C: 2.0, H: 4.0, O: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 984.2010162348785, 5000.0] + data: + - [3.7007817181115157, 0.0003879243367704248, 3.869255036762792e-05, -4.5244259315770294e-08, + 1.588572565028517e-11, -21380.908028979207, 9.135650995523074] + - [4.588923116475782, 0.012889323028356237, -4.914990795914254e-06, 9.265013752927798e-10, + -6.710055179135601e-14, -22336.026913179907, 0.900912176468082] + transport: {model: gas, geometry: nonlinear, diameter: 3.9700000000000006, well-depth: 436.0012277388149, + rotational-relaxation: 2.0, note: GRI-Mech} +- name: C3H8(33) + composition: {C: 3.0, H: 8.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [100.0, 986.5779958684415, 5000.0] + data: + - [3.0525537929988253, 0.012510086749717857, 3.793810179061001e-05, -5.120151479551931e-08, + 1.870619213354291e-11, -14454.176256102835, 10.067289317471973] + - [5.913210924575725, 0.02187617359087546, -8.176561387328486e-06, 1.4985342968274769e-09, + -1.059904441878504e-13, -16038.898349546516, -8.865822899942685] + transport: {model: gas, geometry: nonlinear, diameter: 4.982000000000001, well-depth: 266.8010668626943, + rotational-relaxation: 1.0, note: GRI-Mech} +- name: N2 + composition: {N: 2.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, 2.96747] + - [2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, 5.87189] + transport: {model: gas, geometry: linear, diameter: 3.6210000000000013, well-depth: 97.53030619382686, + polarizability: 1.7600000000000011, rotational-relaxation: 4.0, note: GRI-Mech} +- name: Ar + composition: {Ar: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + transport: {model: gas, geometry: atom, diameter: 3.3300000000000005, well-depth: 136.50054988458677, + note: GRI-Mech} +- name: He + composition: {He: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + transport: {model: gas, geometry: atom, diameter: 2.5760000000000005, well-depth: 10.2, + note: NOx2018} +- name: Ne + composition: {Ne: 1.0} + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + transport: {model: gas, geometry: atom, diameter: 3.7580000000000005, well-depth: 148.6, + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases!} +reactions: +- equation: H2(3) + O(2) <=> H(4) + OH(5) + rate-constant: {A: 38700.0, b: 2.7, Ea: 6.260000000000001} +- equation: HO2(6) + O(2) <=> O2(7) + OH(5) + rate-constant: {A: 20000000000000.004, b: 0.0, Ea: 0.0} +- equation: H2O2(8) + O(2) <=> HO2(6) + OH(5) + rate-constant: {A: 9630000.0, b: 2.0, Ea: 4.0} +- equation: CH(9) + O(2) <=> CO(10) + H(4) + rate-constant: {A: 57000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH2(11) + O(2) <=> H(4) + HCO(12) + rate-constant: {A: 80000000000000.02, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + O(2) <=> CO(10) + H2(3) + rate-constant: {A: 15000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + O(2) <=> H(4) + HCO(12) + rate-constant: {A: 15000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH3(14) + O(2) <=> CH2O(15) + H(4) + rate-constant: {A: 50600000000000.01, b: 0.0, Ea: 0.0} +- equation: CH4(16) + O(2) <=> CH3(14) + OH(5) + rate-constant: {A: 1020000000.0000001, b: 1.5, Ea: 8.600000000000003} +- equation: HCO(12) + O(2) <=> CO(10) + OH(5) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: HCO(12) + O(2) <=> CO2(17) + H(4) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2O(15) + O(2) <=> HCO(12) + OH(5) + rate-constant: {A: 39000000000000.01, b: 0.0, Ea: 3.5400000000000005} +- equation: CH2OH(18) + O(2) <=> CH2O(15) + OH(5) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH3O(19) + O(2) <=> CH2O(15) + OH(5) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH3OH(20) + O(2) <=> CH2OH(18) + OH(5) + rate-constant: {A: 388000.00000000006, b: 2.5, Ea: 3.1} +- equation: CH3OH(20) + O(2) <=> CH3O(19) + OH(5) + rate-constant: {A: 130000.00000000003, b: 2.5, Ea: 5.000000000000001} +- equation: C2H(21) + O(2) <=> CH(9) + CO(10) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} +- equation: C2H2(22) + O(2) <=> H(4) + HCCO(23) + rate-constant: {A: 13500000.000000002, b: 2.0, Ea: 1.9000000000000004} +- equation: C2H2(22) + O(2) <=> C2H(21) + OH(5) + rate-constant: {A: 4.600000000000001e+19, b: -1.41, Ea: 28.950000000000006} +- equation: C2H2(22) + O(2) <=> CH2(11) + CO(10) + rate-constant: {A: 6940000.000000001, b: 2.0, Ea: 1.9000000000000004} +- equation: C2H3(24) + O(2) <=> CH2CO(25) + H(4) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: C2H4(26) + O(2) <=> CH3(14) + HCO(12) + rate-constant: {A: 12500000.000000002, b: 1.83, Ea: 0.22000000000000003} +- equation: C2H5(27) + O(2) <=> CH2O(15) + CH3(14) + rate-constant: {A: 22400000000000.004, b: 0.0, Ea: 0.0} +- equation: O(2) + ethane(1) <=> C2H5(27) + OH(5) + rate-constant: {A: 89800000.00000001, b: 1.92, Ea: 5.690000000000001} +- equation: HCCO(23) + O(2) <=> 2 CO(10) + H(4) + rate-constant: {A: 100000000000000.02, b: 0.0, Ea: 0.0} +- equation: CH2CO(25) + O(2) <=> HCCO(23) + OH(5) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: 8.0} +- equation: CH2CO(25) + O(2) <=> CH2(11) + CO2(17) + rate-constant: {A: 1750000000000.0002, b: 0.0, Ea: 1.3500000000000005} +- equation: CO(10) + O2(7) <=> CO2(17) + O(2) + rate-constant: {A: 2500000000000.0005, b: 0.0, Ea: 47.800000000000004} +- equation: CH2O(15) + O2(7) <=> HCO(12) + HO2(6) + rate-constant: {A: 100000000000000.02, b: 0.0, Ea: 40.00000000000001} +- equation: H(4) + 2 O2(7) + O2(7) <=> HO2(6) + O2(7) + O2(7) + rate-constant: {A: 2.0800000000000004e+19, b: -1.24, Ea: 0.0} + efficiencies: {O2(7): 1.0} +- equation: H(4) + H2O(28) + O2(7) + H2O(28) <=> H2O(28) + HO2(6) + H2O(28) + rate-constant: {A: 1.1260000000000002e+19, b: -0.76, Ea: 0.0} + efficiencies: {H2O(28): 1.0} +- equation: H(4) + O2(7) <=> O(2) + OH(5) + rate-constant: {A: 2.6500000000000004e+16, b: -0.6707, Ea: 17.041000000000004} +- equation: 2 H(4) + H2(3) + H2(3) <=> 2 H2(3) + H2(3) + rate-constant: {A: 9.000000000000002e+16, b: -0.6, Ea: 0.0} + efficiencies: {H2(3): 1.0} +- equation: 2 H(4) + H2O(28) + H2O(28) <=> H2(3) + H2O(28) + H2O(28) + rate-constant: {A: 6.000000000000001e+19, b: -1.25, Ea: 0.0} + efficiencies: {H2O(28): 1.0} +- equation: CO2(17) + 2 H(4) + CO2(17) <=> CO2(17) + H2(3) + CO2(17) + rate-constant: {A: 5.500000000000001e+20, b: -2.0, Ea: 0.0} + efficiencies: {CO2(17): 1.0} +- equation: H(4) + HO2(6) <=> H2O(28) + O(2) + rate-constant: {A: 3970000000000.0005, b: 0.0, Ea: 0.6710000000000002} +- equation: H(4) + HO2(6) <=> H2(3) + O2(7) + rate-constant: {A: 44800000000000.01, b: 0.0, Ea: 1.0680000000000005} +- equation: H(4) + HO2(6) <=> 2 OH(5) + rate-constant: {A: 84000000000000.02, b: 0.0, Ea: 0.635} +- equation: H(4) + H2O2(8) <=> H2(3) + HO2(6) + rate-constant: {A: 12100000.000000002, b: 2.0, Ea: 5.200000000000001} +- equation: H(4) + H2O2(8) <=> H2O(28) + OH(5) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: 3.600000000000001} +- equation: CH(9) + H(4) <=> C(29) + H2(3) + rate-constant: {A: 165000000000000.03, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + H(4) <=> CH(9) + H2(3) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH4(16) + H(4) <=> CH3(14) + H2(3) + rate-constant: {A: 660000000.0000001, b: 1.62, Ea: 10.840000000000003} +- equation: H(4) + HCO(12) <=> CO(10) + H2(3) + rate-constant: {A: 73400000000000.02, b: 0.0, Ea: 0.0} +- equation: CH2O(15) + H(4) <=> H2(3) + HCO(12) + rate-constant: {A: 57400000.000000015, b: 1.9, Ea: 2.7420000000000004} +- equation: CH2OH(18) + H(4) <=> CH2O(15) + H2(3) + rate-constant: {A: 20000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2OH(18) + H(4) <=> CH3(14) + OH(5) + rate-constant: {A: 165000000000.00003, b: 0.65, Ea: -0.28400000000000003} +- equation: CH2OH(18) + H(4) <=> CH2(S)(13) + H2O(28) + rate-constant: {A: 32800000000000.004, b: -0.09, Ea: 0.6100000000000002} +- equation: CH3O(19) + H(4) + H(4) <=> CH2OH(18) + H(4) + H(4) + rate-constant: {A: 41500000.00000001, b: 1.63, Ea: 1.9240000000000006} + efficiencies: {H(4): 1.0} +- equation: CH3O(19) + H(4) <=> CH2O(15) + H2(3) + rate-constant: {A: 20000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH3O(19) + H(4) <=> CH3(14) + OH(5) + rate-constant: {A: 1500000000000.0002, b: 0.5, Ea: -0.11000000000000001} +- equation: CH3O(19) + H(4) <=> CH2(S)(13) + H2O(28) + rate-constant: {A: 262000000000000.03, b: -0.23, Ea: 1.07} +- equation: CH3OH(20) + H(4) <=> CH2OH(18) + H2(3) + rate-constant: {A: 17000000.000000004, b: 2.1, Ea: 4.87} +- equation: CH3OH(20) + H(4) <=> CH3O(19) + H2(3) + rate-constant: {A: 4200000.000000001, b: 2.1, Ea: 4.87} +- equation: C2H3(24) + H(4) <=> C2H2(22) + H2(3) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: C2H4(26) + H(4) <=> C2H3(24) + H2(3) + rate-constant: {A: 1325000.0000000002, b: 2.53, Ea: 12.24} +- equation: C2H5(27) + H(4) <=> C2H4(26) + H2(3) + rate-constant: {A: 2000000000000.0002, b: 0.0, Ea: 0.0} +- equation: H(4) + ethane(1) <=> C2H5(27) + H2(3) + rate-constant: {A: 115000000.00000001, b: 1.9, Ea: 7.530000000000001} +- equation: H(4) + HCCO(23) <=> CH2(S)(13) + CO(10) + rate-constant: {A: 100000000000000.02, b: 0.0, Ea: 0.0} +- equation: CH2CO(25) + H(4) <=> H2(3) + HCCO(23) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 8.0} +- equation: CH2CO(25) + H(4) <=> CH3(14) + CO(10) + rate-constant: {A: 11300000000000.002, b: 0.0, Ea: 3.428000000000001} +- equation: H(4) + HCCOH(30) + H(4) <=> CH2CO(25) + H(4) + H(4) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: 0.0} + efficiencies: {H(4): 1.0} +- equation: H2(3) + OH(5) <=> H(4) + H2O(28) + rate-constant: {A: 216000000.00000003, b: 1.51, Ea: 3.4300000000000006} +- equation: 2 OH(5) <=> H2O(28) + O(2) + rate-constant: {A: 35700.0, b: 2.4, Ea: -2.1100000000000003} +- equation: HO2(6) + OH(5) <=> H2O(28) + O2(7) + rate-constant: {A: 14500000000000.002, b: 0.0, Ea: -0.5} + duplicate: true +- equation: HO2(6) + OH(5) <=> H2O(28) + O2(7) + rate-constant: {A: 5000000000000001.0, b: 0.0, Ea: 17.330000000000005} + duplicate: true +- equation: H2O2(8) + OH(5) <=> H2O(28) + HO2(6) + rate-constant: {A: 2000000000000.0002, b: 0.0, Ea: 0.42700000000000005} + duplicate: true +- equation: H2O2(8) + OH(5) <=> H2O(28) + HO2(6) + rate-constant: {A: 1.7000000000000003e+18, b: 0.0, Ea: 29.410000000000007} + duplicate: true +- equation: C(29) + OH(5) <=> CO(10) + H(4) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH(9) + OH(5) <=> H(4) + HCO(12) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2(11) + OH(5) <=> CH2O(15) + H(4) + rate-constant: {A: 20000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2(11) + OH(5) <=> CH(9) + H2O(28) + rate-constant: {A: 11300000.000000002, b: 2.0, Ea: 3.0000000000000004} +- equation: CH2(S)(13) + OH(5) <=> CH2O(15) + H(4) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH3(14) + OH(5) <=> CH2(11) + H2O(28) + rate-constant: {A: 56000000.00000001, b: 1.6, Ea: 5.420000000000002} +- equation: CH3(14) + OH(5) <=> CH2(S)(13) + H2O(28) + rate-constant: {A: 6.440000000000001e+17, b: -1.34, Ea: 1.417} +- equation: CH4(16) + OH(5) <=> CH3(14) + H2O(28) + rate-constant: {A: 100000000.00000001, b: 1.6, Ea: 3.1200000000000006} +- equation: CO(10) + OH(5) <=> CO2(17) + H(4) + rate-constant: {A: 47600000.00000001, b: 1.228, Ea: 0.07} +- equation: HCO(12) + OH(5) <=> CO(10) + H2O(28) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH2O(15) + OH(5) <=> H2O(28) + HCO(12) + rate-constant: {A: 3430000000.0000005, b: 1.18, Ea: -0.4470000000000001} +- equation: CH2OH(18) + OH(5) <=> CH2O(15) + H2O(28) + rate-constant: {A: 5000000000000.001, b: 0.0, Ea: 0.0} +- equation: CH3O(19) + OH(5) <=> CH2O(15) + H2O(28) + rate-constant: {A: 5000000000000.001, b: 0.0, Ea: 0.0} +- equation: CH3OH(20) + OH(5) <=> CH2OH(18) + H2O(28) + rate-constant: {A: 1440000.0000000002, b: 2.0, Ea: -0.8400000000000002} +- equation: CH3OH(20) + OH(5) <=> CH3O(19) + H2O(28) + rate-constant: {A: 6300000.000000001, b: 2.0, Ea: 1.5000000000000002} +- equation: C2H(21) + OH(5) <=> H(4) + HCCO(23) + rate-constant: {A: 20000000000000.004, b: 0.0, Ea: 0.0} +- equation: C2H2(22) + OH(5) <=> CH2CO(25) + H(4) + rate-constant: {A: 0.00021800000000000004, b: 4.5, Ea: -1.0} +- equation: C2H2(22) + OH(5) <=> H(4) + HCCOH(30) + rate-constant: {A: 504000.0000000001, b: 2.3, Ea: 13.500000000000002} +- equation: C2H2(22) + OH(5) <=> C2H(21) + H2O(28) + rate-constant: {A: 33700000.0, b: 2.0, Ea: 14.000000000000004} +- equation: C2H2(22) + OH(5) <=> CH3(14) + CO(10) + rate-constant: {A: 0.0004830000000000001, b: 4.0, Ea: -2.0} +- equation: C2H3(24) + OH(5) <=> C2H2(22) + H2O(28) + rate-constant: {A: 5000000000000.001, b: 0.0, Ea: 0.0} +- equation: C2H4(26) + OH(5) <=> C2H3(24) + H2O(28) + rate-constant: {A: 3600000.0000000005, b: 2.0, Ea: 2.5000000000000004} +- equation: OH(5) + ethane(1) <=> C2H5(27) + H2O(28) + rate-constant: {A: 3540000.0000000005, b: 2.12, Ea: 0.8700000000000001} +- equation: CH2CO(25) + OH(5) <=> H2O(28) + HCCO(23) + rate-constant: {A: 7500000000000.001, b: 0.0, Ea: 2.0} +- equation: 2 HO2(6) <=> H2O2(8) + O2(7) + rate-constant: {A: 130000000000.00002, b: 0.0, Ea: -1.6300000000000003} + duplicate: true +- equation: 2 HO2(6) <=> H2O2(8) + O2(7) + rate-constant: {A: 420000000000000.06, b: 0.0, Ea: 12.000000000000002} + duplicate: true +- equation: CH2(11) + HO2(6) <=> CH2O(15) + OH(5) + rate-constant: {A: 20000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH3(14) + HO2(6) <=> CH4(16) + O2(7) + rate-constant: {A: 1000000000000.0001, b: 0.0, Ea: 0.0} +- equation: CH3(14) + HO2(6) <=> CH3O(19) + OH(5) + rate-constant: {A: 37800000000000.01, b: 0.0, Ea: 0.0} +- equation: CO(10) + HO2(6) <=> CO2(17) + OH(5) + rate-constant: {A: 150000000000000.03, b: 0.0, Ea: 23.60000000000001} +- equation: CH2O(15) + HO2(6) <=> H2O2(8) + HCO(12) + rate-constant: {A: 5600000.000000001, b: 2.0, Ea: 12.000000000000002} +- equation: C(29) + O2(7) <=> CO(10) + O(2) + rate-constant: {A: 58000000000000.01, b: 0.0, Ea: 0.5760000000000001} +- equation: C(29) + CH2(11) <=> C2H(21) + H(4) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} +- equation: C(29) + CH3(14) <=> C2H2(22) + H(4) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH(9) + O2(7) <=> HCO(12) + O(2) + rate-constant: {A: 67100000000000.01, b: 0.0, Ea: 0.0} +- equation: CH(9) + H2(3) <=> CH2(11) + H(4) + rate-constant: {A: 108000000000000.02, b: 0.0, Ea: 3.1100000000000008} +- equation: CH(9) + H2O(28) <=> CH2O(15) + H(4) + rate-constant: {A: 5710000000000.001, b: 0.0, Ea: -0.7550000000000001} +- equation: CH(9) + CH2(11) <=> C2H2(22) + H(4) + rate-constant: {A: 40000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH(9) + CH3(14) <=> C2H3(24) + H(4) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH(9) + CH4(16) <=> C2H4(26) + H(4) + rate-constant: {A: 60000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH(9) + CO2(17) <=> CO(10) + HCO(12) + rate-constant: {A: 190000000000000.03, b: 0.0, Ea: 15.792000000000003} +- equation: CH(9) + CH2O(15) <=> CH2CO(25) + H(4) + rate-constant: {A: 94600000000000.02, b: 0.0, Ea: -0.515} +- equation: CH(9) + HCCO(23) <=> C2H2(22) + CO(10) + rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH2(11) + O2(7) => CO(10) + H(4) + OH(5) + rate-constant: {A: 5000000000000.001, b: 0.0, Ea: 1.5000000000000002} +- equation: CH2(11) + H2(3) <=> CH3(14) + H(4) + rate-constant: {A: 500000.0000000001, b: 2.0, Ea: 7.23} +- equation: 2 CH2(11) <=> C2H2(22) + H2(3) + rate-constant: {A: 1600000000000000.2, b: 0.0, Ea: 11.944000000000003} +- equation: CH2(11) + CH3(14) <=> C2H4(26) + H(4) + rate-constant: {A: 40000000000000.01, b: 0.0, Ea: 0.0} +- equation: CH2(11) + CH4(16) <=> 2 CH3(14) + rate-constant: {A: 2460000.0000000005, b: 2.0, Ea: 8.270000000000001} +- equation: CH2(11) + HCCO(23) <=> C2H3(24) + CO(10) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + O2(7) <=> CO(10) + H(4) + OH(5) + rate-constant: {A: 28000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + O2(7) <=> CO(10) + H2O(28) + rate-constant: {A: 12000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + H2(3) <=> CH3(14) + H(4) + rate-constant: {A: 70000000000000.016, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + H2O(28) + H2O(28) <=> CH2(11) + H2O(28) + H2O(28) + rate-constant: {A: 30000000000000.004, b: 0.0, Ea: 0.0} + efficiencies: {H2O(28): 1.0} +- equation: CH2(S)(13) + CH3(14) <=> C2H4(26) + H(4) + rate-constant: {A: 12000000000000.002, b: 0.0, Ea: -0.5700000000000001} +- equation: CH2(S)(13) + CH4(16) <=> 2 CH3(14) + rate-constant: {A: 16000000000000.002, b: 0.0, Ea: -0.5700000000000001} +- equation: CH2(S)(13) + CO(10) + CO(10) <=> CH2(11) + CO(10) + CO(10) + rate-constant: {A: 9000000000000.002, b: 0.0, Ea: 0.0} + efficiencies: {CO(10): 1.0} +- equation: CH2(S)(13) + CO2(17) + CO2(17) <=> CH2(11) + CO2(17) + CO2(17) + rate-constant: {A: 7000000000000.001, b: 0.0, Ea: 0.0} + efficiencies: {CO2(17): 1.0} +- equation: CH2(S)(13) + CO2(17) <=> CH2O(15) + CO(10) + rate-constant: {A: 14000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + ethane(1) <=> C2H5(27) + CH3(14) + rate-constant: {A: 40000000000000.01, b: 0.0, Ea: -0.5500000000000002} +- equation: CH3(14) + O2(7) <=> CH3O(19) + O(2) + rate-constant: {A: 35600000000000.01, b: 0.0, Ea: 30.480000000000008} +- equation: CH3(14) + O2(7) <=> CH2O(15) + OH(5) + rate-constant: {A: 2310000000000.0005, b: 0.0, Ea: 20.315} +- equation: CH3(14) + H2O2(8) <=> CH4(16) + HO2(6) + rate-constant: {A: 24500.000000000004, b: 2.47, Ea: 5.1800000000000015} +- equation: 2 CH3(14) <=> C2H5(27) + H(4) + rate-constant: {A: 6840000000000.001, b: 0.1, Ea: 10.600000000000001} +- equation: CH3(14) + HCO(12) <=> CH4(16) + CO(10) + rate-constant: {A: 26480000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2O(15) + CH3(14) <=> CH4(16) + HCO(12) + rate-constant: {A: 3320.0000000000005, b: 2.81, Ea: 5.86} +- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16) + rate-constant: {A: 30000000.000000004, b: 1.5, Ea: 9.940000000000001} +- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16) + rate-constant: {A: 10000000.000000002, b: 1.5, Ea: 9.940000000000001} +- equation: C2H4(26) + CH3(14) <=> C2H3(24) + CH4(16) + rate-constant: {A: 227000.00000000003, b: 2.0, Ea: 9.200000000000001} +- equation: CH3(14) + ethane(1) <=> C2H5(27) + CH4(16) + rate-constant: {A: 6140000.000000002, b: 1.74, Ea: 10.450000000000001} +- equation: H2O(28) + HCO(12) + H2O(28) <=> CO(10) + H(4) + H2O(28) + H2O(28) + rate-constant: {A: 1.5000000000000003e+18, b: -1.0, Ea: 17.0} + efficiencies: {H2O(28): 1.0} +- equation: HCO(12) + O2(7) <=> CO(10) + HO2(6) + rate-constant: {A: 13450000000000.002, b: 0.0, Ea: 0.4000000000000001} +- equation: CH2OH(18) + O2(7) <=> CH2O(15) + HO2(6) + rate-constant: {A: 18000000000000.004, b: 0.0, Ea: 0.9000000000000002} +- equation: CH3O(19) + O2(7) <=> CH2O(15) + HO2(6) + rate-constant: {A: 4.2800000000000004e-13, b: 7.6, Ea: -3.5300000000000007} +- equation: C2H(21) + O2(7) <=> CO(10) + HCO(12) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: -0.7550000000000001} +- equation: C2H(21) + H2(3) <=> C2H2(22) + H(4) + rate-constant: {A: 56800000000.00001, b: 0.9, Ea: 1.9930000000000003} +- equation: C2H3(24) + O2(7) <=> CH2O(15) + HCO(12) + rate-constant: {A: 4.580000000000001e+16, b: -1.39, Ea: 1.0150000000000001} +- equation: C2H5(27) + O2(7) <=> C2H4(26) + HO2(6) + rate-constant: {A: 840000000000.0001, b: 0.0, Ea: 3.875000000000001} +- equation: HCCO(23) + O2(7) <=> 2 CO(10) + OH(5) + rate-constant: {A: 3200000000000.0005, b: 0.0, Ea: 0.8540000000000001} +- equation: 2 HCCO(23) <=> C2H2(22) + 2 CO(10) + rate-constant: {A: 10000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH3(14) + O(2) => CO(10) + H(4) + H2(3) + rate-constant: {A: 33700000000000.008, b: 0.0, Ea: 0.0} +- equation: C2H4(26) + O(2) <=> CH2CHO(31) + H(4) + rate-constant: {A: 6700000.000000001, b: 1.83, Ea: 0.22000000000000003} +- equation: C2H5(27) + O(2) <=> CH3CHO(32) + H(4) + rate-constant: {A: 109600000000000.02, b: 0.0, Ea: 0.0} +- equation: CH3(14) + OH(5) => CH2O(15) + H2(3) + rate-constant: {A: 8000000000.000001, b: 0.5, Ea: -1.7550000000000001} +- equation: CH2(11) + O2(7) => CO2(17) + 2 H(4) + rate-constant: {A: 5800000000000.001, b: 0.0, Ea: 1.5000000000000002} +- equation: CH2(11) + O2(7) <=> CH2O(15) + O(2) + rate-constant: {A: 2400000000000.0005, b: 0.0, Ea: 1.5000000000000002} +- equation: 2 CH2(11) => C2H2(22) + 2 H(4) + rate-constant: {A: 200000000000000.03, b: 0.0, Ea: 10.989} +- equation: CH2(S)(13) + H2O(28) => CH2O(15) + H2(3) + rate-constant: {A: 68200000000.000015, b: 0.25, Ea: -0.9350000000000002} +- equation: C2H3(24) + O2(7) <=> CH2CHO(31) + O(2) + rate-constant: {A: 303000000000.00006, b: 0.29, Ea: 0.011000000000000003} +- equation: C2H3(24) + O2(7) <=> C2H2(22) + HO2(6) + rate-constant: {A: 1337000.0000000002, b: 1.61, Ea: -0.38400000000000006} +- equation: CH3CHO(32) + O(2) <=> CH2CHO(31) + OH(5) + rate-constant: {A: 2920000000000.0005, b: 0.0, Ea: 1.8080000000000005} +- equation: CH3CHO(32) + O(2) => CH3(14) + CO(10) + OH(5) + rate-constant: {A: 2920000000000.0005, b: 0.0, Ea: 1.8080000000000005} +- equation: CH3CHO(32) + O2(7) => CH3(14) + CO(10) + HO2(6) + rate-constant: {A: 30100000000000.004, b: 0.0, Ea: 39.150000000000006} +- equation: CH3CHO(32) + H(4) <=> CH2CHO(31) + H2(3) + rate-constant: {A: 2050000000.0000005, b: 1.16, Ea: 2.4050000000000002} +- equation: CH3CHO(32) + H(4) => CH3(14) + CO(10) + H2(3) + rate-constant: {A: 2050000000.0000005, b: 1.16, Ea: 2.4050000000000002} +- equation: CH3CHO(32) + OH(5) => CH3(14) + CO(10) + H2O(28) + rate-constant: {A: 23430000000.000004, b: 0.73, Ea: -1.113} +- equation: CH3CHO(32) + HO2(6) => CH3(14) + CO(10) + H2O2(8) + rate-constant: {A: 3010000000000.0005, b: 0.0, Ea: 11.923000000000002} +- equation: CH3(14) + CH3CHO(32) + CH3(14) => CH3(14) + CH4(16) + CO(10) + CH3(14) + rate-constant: {A: 2720000.0000000005, b: 1.77, Ea: 5.920000000000002} + efficiencies: {CH3(14): 1.0} +- equation: CH2CHO(31) + O(2) => CH2(11) + CO2(17) + H(4) + rate-constant: {A: 150000000000000.03, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + O2(7) => CH2O(15) + CO(10) + OH(5) + rate-constant: {A: 18100000000.000004, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + O2(7) => 2 HCO(12) + OH(5) + rate-constant: {A: 23500000000.000004, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + H(4) <=> CH3(14) + HCO(12) + rate-constant: {A: 22000000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + H(4) <=> CH2CO(25) + H2(3) + rate-constant: {A: 11000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + OH(5) <=> CH2CO(25) + H2O(28) + rate-constant: {A: 12000000000000.002, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + OH(5) <=> CH2OH(18) + HCO(12) + rate-constant: {A: 30100000000000.004, b: 0.0, Ea: 0.0} +- equation: 2 O(2) + M <=> O2(7) + M + rate-constant: {A: 1.2000000000000002e+17, b: -1.0, Ea: 0.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.4, CH4(16): 2.0, CO2(17): 3.6, H2O(28): 15.4, + Ar: 0.83} +- equation: H(4) + O(2) + M <=> OH(5) + M + rate-constant: {A: 5.000000000000001e+17, b: -1.0, Ea: 0.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: H(4) + O2(7) + M <=> HO2(6) + M + rate-constant: {A: 2.8000000000000005e+18, b: -0.86, Ea: 0.0} + efficiencies: {ethane(1): 1.5, O2(7): 0.0, CO2(17): 1.5, H2O(28): 0.0, N2: 0.0, + Ar: 0.0} +- equation: 2 H(4) + M <=> H2(3) + M + rate-constant: {A: 1.0000000000000003e+18, b: -1.0, Ea: 0.0} + efficiencies: {ethane(1): 3.0, H2(3): 0.0, CH4(16): 2.0, CO2(17): 0.0, H2O(28): 0.0, + Ar: 0.63} +- equation: H(4) + OH(5) + M <=> H2O(28) + M + rate-constant: {A: 2.2000000000000004e+22, b: -2.0, Ea: 0.0} + efficiencies: {ethane(1): 3.0, H2(3): 0.73, CH4(16): 2.0, H2O(28): 3.65, Ar: 0.38} +- equation: HCO(12) + M <=> CO(10) + H(4) + M + rate-constant: {A: 1.8700000000000003e+17, b: -1.0, Ea: 17.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 0.0} +- equation: CO(10) + O(2) (+M) <=> CO2(17) (+M) + type: falloff + low-P-rate-constant: {A: 602000000000000.1, b: 0.0, Ea: 3.0000000000000004} + high-P-rate-constant: {A: 18000000000.000004, b: 0.0, Ea: 2.3850000000000002} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, O2(7): 6.0, CH4(16): 2.0, CO2(17): 3.5, + H2O(28): 6.0, Ar: 0.5} +- equation: CH2(11) + H(4) (+M) <=> CH3(14) (+M) + type: falloff + low-P-rate-constant: {A: 1.0400000000000001e+26, b: -2.76, Ea: 1.6000000000000003} + high-P-rate-constant: {A: 600000000000000.1, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH3(14) + H(4) (+M) <=> CH4(16) (+M) + type: falloff + low-P-rate-constant: {A: 2.620000000000001e+33, b: -4.76, Ea: 2.440000000000001} + high-P-rate-constant: {A: 1.3900000000000002e+16, b: -0.534, Ea: 0.5360000000000001} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 3.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: H(4) + HCO(12) (+M) <=> CH2O(15) (+M) + type: falloff + low-P-rate-constant: {A: 2.4700000000000006e+24, b: -2.57, Ea: 0.42500000000000004} + high-P-rate-constant: {A: 1090000000000.0002, b: 0.48, Ea: -0.2600000000000001} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH2O(15) + H(4) (+M) <=> CH2OH(18) (+M) + type: falloff + low-P-rate-constant: {A: 1.2700000000000002e+32, b: -4.82, Ea: 6.53} + high-P-rate-constant: {A: 540000000000.0001, b: 0.454, Ea: 3.600000000000001} + Troe: {A: 0.7187, T3: 103.00000000000001, T1: 1291.0, T2: 4160.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0} +- equation: CH2O(15) + H(4) (+M) <=> CH3O(19) (+M) + type: falloff + low-P-rate-constant: {A: 2.2000000000000006e+30, b: -4.8, Ea: 5.5600000000000005} + high-P-rate-constant: {A: 540000000000.0001, b: 0.454, Ea: 2.6000000000000005} + Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0} +- equation: CH2OH(18) + H(4) (+M) <=> CH3OH(20) (+M) + type: falloff + low-P-rate-constant: {A: 4.360000000000001e+31, b: -4.65, Ea: 5.08} + high-P-rate-constant: {A: 1055000000000.0002, b: 0.5, Ea: 0.08600000000000001} + Troe: {A: 0.6, T3: 100.0, T1: 90000.0, T2: 10000.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0} +- equation: CH3O(19) + H(4) (+M) <=> CH3OH(20) (+M) + type: falloff + low-P-rate-constant: {A: 4.660000000000001e+41, b: -7.44, Ea: 14.080000000000002} + high-P-rate-constant: {A: 2430000000000.0005, b: 0.515, Ea: 0.05000000000000001} + Troe: {A: 0.7, T3: 100.0, T1: 90000.0, T2: 10000.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0} +- equation: C2H(21) + H(4) (+M) <=> C2H2(22) (+M) + type: falloff + low-P-rate-constant: {A: 3.7500000000000014e+33, b: -4.8, Ea: 1.9000000000000004} + high-P-rate-constant: {A: 1.0000000000000002e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: C2H2(22) + H(4) (+M) <=> C2H3(24) (+M) + type: falloff + low-P-rate-constant: {A: 3.8000000000000005e+40, b: -7.27, Ea: 7.220000000000001} + high-P-rate-constant: {A: 5600000000000.001, b: 0.0, Ea: 2.4000000000000004} + Troe: {A: 0.7507, T3: 98.50000000000001, T1: 1302.0, T2: 4167.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: C2H3(24) + H(4) (+M) <=> C2H4(26) (+M) + type: falloff + low-P-rate-constant: {A: 1.4000000000000005e+30, b: -3.86, Ea: 3.320000000000001} + high-P-rate-constant: {A: 6080000000000.001, b: 0.27, Ea: 0.28} + Troe: {A: 0.782, T3: 207.49999999999997, T1: 2663.0, T2: 6095.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: C2H4(26) + H(4) (+M) <=> C2H5(27) (+M) + type: falloff + low-P-rate-constant: {A: 6.0000000000000004e+41, b: -7.62, Ea: 6.970000000000001} + high-P-rate-constant: {A: 540000000000.0001, b: 0.454, Ea: 1.8200000000000003} + Troe: {A: 0.9753, T3: 209.99999999999997, T1: 983.9999999999999, T2: 4374.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: C2H5(27) + H(4) (+M) <=> ethane(1) (+M) + type: falloff + low-P-rate-constant: {A: 1.9900000000000004e+41, b: -7.08, Ea: 6.6850000000000005} + high-P-rate-constant: {A: 5.2100000000000006e+17, b: -0.99, Ea: 1.58} + Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CO(10) + H2(3) (+M) <=> CH2O(15) (+M) + type: falloff + low-P-rate-constant: {A: 5.070000000000001e+27, b: -3.42, Ea: 84.35000000000001} + high-P-rate-constant: {A: 43000000.00000001, b: 1.5, Ea: 79.60000000000001} + Troe: {A: 0.932, T3: 197.00000000000003, T1: 1540.0, T2: 10300.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: 2 OH(5) (+M) <=> H2O2(8) (+M) + type: falloff + low-P-rate-constant: {A: 2.3000000000000005e+18, b: -0.9, Ea: -1.7000000000000002} + high-P-rate-constant: {A: 74000000000000.02, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH3(14) + OH(5) (+M) <=> CH3OH(20) (+M) + type: falloff + low-P-rate-constant: {A: 4.0000000000000014e+36, b: -5.92, Ea: 3.14} + high-P-rate-constant: {A: 2.7900000000000005e+18, b: -1.43, Ea: 1.33} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0} +- equation: CH(9) + CO(10) (+M) <=> HCCO(23) (+M) + type: falloff + low-P-rate-constant: {A: 2.6900000000000003e+28, b: -3.74, Ea: 1.9360000000000004} + high-P-rate-constant: {A: 50000000000000.01, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.00000000000003, T1: 1652.0, T2: 5069.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH2(11) + CO(10) (+M) <=> CH2CO(25) (+M) + type: falloff + low-P-rate-constant: {A: 2.6900000000000005e+33, b: -5.11, Ea: 7.095000000000001} + high-P-rate-constant: {A: 810000000000.0001, b: 0.5, Ea: 4.510000000000002} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH2(S)(13) + H2O(28) (+M) <=> CH3OH(20) (+M) + type: falloff + low-P-rate-constant: {A: 1.8800000000000002e+38, b: -6.36, Ea: 5.04} + high-P-rate-constant: {A: 4.8200000000000006e+17, b: -1.16, Ea: 1.1450000000000002} + Troe: {A: 0.6027, T3: 208.0, T1: 3921.9999999999995, T2: 10180.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0} +- equation: 2 CH3(14) (+M) <=> ethane(1) (+M) + type: falloff + low-P-rate-constant: {A: 3.4000000000000008e+41, b: -7.03, Ea: 2.7620000000000005} + high-P-rate-constant: {A: 6.770000000000001e+16, b: -1.18, Ea: 0.6540000000000002} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: C2H4(26) (+M) <=> C2H2(22) + H2(3) (+M) + type: falloff + low-P-rate-constant: {A: 1.5800000000000005e+51, b: -9.3, Ea: 97.80000000000001} + high-P-rate-constant: {A: 8000000000000.0, b: 0.44, Ea: 86.77000000000002} + Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH(9) + H2(3) (+M) <=> CH3(14) (+M) + type: falloff + low-P-rate-constant: {A: 4.820000000000001e+25, b: -2.8, Ea: 0.5900000000000002} + high-P-rate-constant: {A: 1970000000000.0002, b: 0.43, Ea: -0.3700000000000001} + Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: CH2CO(25) + H(4) (+M) <=> CH2CHO(31) (+M) + type: falloff + low-P-rate-constant: {A: 1.0120000000000001e+42, b: -7.63, Ea: 3.8540000000000005} + high-P-rate-constant: {A: 486500000000.00006, b: 0.422, Ea: -1.7550000000000001} + Troe: {A: 0.465, T3: 201.0, T1: 1772.9999999999998, T2: 5333.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: C2H5(27) + CH3(14) (+M) <=> C3H8(33) (+M) + type: falloff + low-P-rate-constant: {A: 2.7100000000000005e+74, b: -16.82, Ea: 13.065000000000003} + high-P-rate-constant: {A: 9430000000000.002, b: 0.0, Ea: 0.0} + Troe: {A: 0.1527, T3: 291.0, T1: 2742.0, T2: 7748.0} + efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 6.0, + Ar: 0.7} +- equation: H(4) + HO2(6) <=> H2O2(8) + rate-constant: {A: 5250690000.0, b: 1.27262, Ea: 0.0} +- equation: CH(9) + H(4) <=> CH2(S)(13) + rate-constant: {A: 53700000000000.0, b: 0.15395, Ea: 0.0} +- equation: H(4) + HCCO(23) <=> CH2CO(25) + rate-constant: {A: 11386000000000.0, b: 0.308956, Ea: 0.0} +- equation: C2H(21) + OH(5) <=> HCCOH(30) + rate-constant: {A: 77000000000000.0, b: 4.95181e-08, Ea: 0.0} +- equation: H(4) + HCCO(23) <=> HCCOH(30) + rate-constant: {A: 2805150000000.0, b: 0.314888, Ea: 0.0} +- equation: CH3(14) + HCO(12) <=> CH3CHO(32) + rate-constant: {A: 18100000000000.004, b: 0.0, Ea: 0.0} +- equation: CH2CHO(31) + H(4) <=> CH3CHO(32) + rate-constant: {A: 78286700000000.0, b: 0.0631113, Ea: 0.0} +- equation: 2 CH(9) <=> C2H2(22) + rate-constant: {A: 99813000000.0, b: 0.610916, Ea: 0.0} diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera1/chem47.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera1/chem47.yaml new file mode 100644 index 00000000000..8b24f4d1c73 --- /dev/null +++ b/test/rmgpy/test_data/yaml_writer_data/cantera1/chem47.yaml @@ -0,0 +1,2778 @@ +generator: RMG +date: Tue, 18 Feb 2025 15:33:45 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + + +phases: +- name: gas + thermo: ideal-gas + elements: [H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, CI, OI, X] + species: [Ar, Ne, N2, CH4(2), H2O(3), CO2(4), H2(5), CO(6), O2(7), C2H6(8), CH3(9), CH3OH(10), C2H4(11), CH3CHO(12), C3H6O(13), C2H6O(14), CH3COOCH3(15)] + kinetics: gas + reactions: [gas_reactions] + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +- name: Pt_surface + thermo: ideal-surface + adjacent-phases: [gas] + elements: [H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, CI, OI, X] + species: [X(1), HX(16), OX(17), CX(18), COX(19), CHX(20), CH2X(21), HCOX(22), HCOHX(23), CH3OX(24), CH3COOX(25), CH2COX(26), CH2COX2(27), CH3COOHX(28), C2H4X(29), C2H4X2(30), COOHX(31), CH3X(32), HOX(33), OCXOX(34), HOCXO(35), CO2X(36), H2OX(43), 'C.[Pt](84)', C2H3X(88), CHOX2(110), C2H3X2(120), 'CC#[Pt](307)', C2H2X2(338), 'C#C.[Pt](513)'] + kinetics: surface + reactions: [surface_reactions] + site-density: 3.148e-09 + +elements: +- symbol: D + atomic-weight: 2.014102 +- symbol: T + atomic-weight: 3.016049 +- symbol: CI + atomic-weight: 13.003354 +- symbol: OI + atomic-weight: 17.999159 +- symbol: X + atomic-weight: 195.083 + +species: +- name: Ar + composition: + Ar: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + data: + - - 2.5 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - -745.375 + - 4.37967 + - - 2.5 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - -745.375 + - 4.37967 + transport: + model: gas + geometry: atom + diameter: 3.3300000000000005 + well-depth: 136.50054988458677 + note: GRI-Mech +- name: Ne + composition: + Ne: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + data: + - - 2.5 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - -745.375 + - 3.35532 + - - 2.5 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - -745.375 + - 3.35532 + transport: + model: gas + geometry: atom + diameter: 3.7580000000000005 + well-depth: 148.6 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the + fallback method! Try improving transport databases! +- name: N2 + composition: + N: 2.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 200.0 + - 1000.0 + - 6000.0 + data: + - - 3.53101 + - -0.000123661 + - -5.02999e-07 + - 2.43531e-09 + - -1.40881e-12 + - -1046.98 + - 2.96747 + - - 2.95258 + - 0.0013969 + - -4.92632e-07 + - 7.8601e-11 + - -4.60755e-15 + - -923.949 + - 5.87189 + transport: + model: gas + geometry: linear + diameter: 3.6210000000000013 + well-depth: 97.53030619382686 + polarizability: 1.7600000000000011 + rotational-relaxation: 4.0 + note: GRI-Mech +- name: X(1) + composition: + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 298.0 + - 1000.0 + - 2000.0 + data: + - - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 + - 0.0 +- name: CH4(2) + composition: + C: 1.0 + H: 4.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1084.1187337643662 + - 5000.0 + data: + - - 4.205416196255041 + - -0.005355584631145938 + - 2.5112363572294852e-05 + - -2.137632989042285e-08 + - 5.9752576676099345e-12 + - -10161.943346777867 + - -0.9212827273392239 + - - 0.9082602129576632 + - 0.011454094892455498 + - -4.5717433924635545e-06 + - 8.291928595922759e-10 + - -5.6631586824980706e-14 + - -9719.972022902222 + - 13.993125635097375 + transport: + model: gas + geometry: nonlinear + diameter: 3.746000000000001 + well-depth: 141.400440100105 + polarizability: 2.600000000000002 + rotational-relaxation: 13.0 + note: GRI-Mech +- name: H2O(3) + composition: + H: 2.0 + O: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1130.243284919479 + - 5000.0 + data: + - - 4.057636221872408 + - -0.0007879402524835726 + - 2.9087893225841516e-06 + - -1.4752057824605237e-09 + - 2.1284959599833601e-13 + - -30281.586653679737 + - -0.3113654695330764 + - - 2.843247813270488 + - 0.0027510897463440443 + - -7.810338827223348e-07 + - 1.0724419204775164e-10 + - -5.793967385714403e-15 + - -29958.611588952655 + - 5.910434907048865 + transport: + model: gas + geometry: nonlinear + diameter: 2.6050000000000004 + well-depth: 572.4019516813576 + dipole: 1.8439999999999999 + rotational-relaxation: 4.0 + note: GRI-Mech +- name: CO2(4) + composition: + C: 1.0 + O: 2.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 978.2164247415373 + - 5000.0 + data: + - - 3.280844236561561 + - 0.002501860004866126 + - 8.08190843915926e-06 + - -1.2051019574327036e-08 + - 4.665419284125267e-12 + - -48400.830312852784 + - 6.00081543904009 + - - 4.6742752757606745 + - 0.0026096268846741164 + - -9.856820820173133e-07 + - 1.957120153217903e-10 + - -1.4983471395230124e-14 + - -48951.21731066457 + - -2.1107803190827465 + transport: + model: gas + geometry: linear + diameter: 3.763 + well-depth: 244.00106224424113 + polarizability: 2.650000000000001 + rotational-relaxation: 2.1 + note: GRI-Mech +- name: H2(5) + composition: + H: 2.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1959.08462230851 + - 5000.0 + data: + - - 3.4353643375690575 + - 0.00021270843056734023 + - -2.7862068251219974e-07 + - 3.4026374586351706e-10 + - -7.760235284610629e-14 + - -1031.3598528421899 + - -3.908418170766748 + - - 2.7881426891855945 + - 0.000587671007977702 + - 1.5899634118409258e-07 + - -5.527107765047777e-11 + - 4.342903937188434e-15 + - -596.1306154450648 + - 0.11286983601569868 + transport: + model: gas + geometry: linear + diameter: 2.9200000000000004 + well-depth: 38.00012796964137 + polarizability: 0.7900000000000005 + rotational-relaxation: 280.0 + note: GRI-Mech +- name: CO(6) + composition: + C: 1.0 + O: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1571.6593741294669 + - 5000.0 + data: + - - 3.5683789993113204 + - -0.0008521161385230426 + - 2.489153078746991e-06 + - -1.5632874127406197e-09 + - 3.1358850739748245e-13 + - -14284.254889750642 + - 3.5791254751491537 + - - 2.913095893090424 + - 0.0016465367644801375 + - -6.885940678175395e-07 + - 1.210329274784425e-10 + - -7.839840585892357e-15 + - -14180.899929543586 + - 6.710287418337844 + transport: + model: gas + geometry: linear + diameter: 3.6500000000000004 + well-depth: 98.10027624123336 + polarizability: 1.9500000000000008 + rotational-relaxation: 1.8 + note: GRI-Mech +- name: O2(7) + composition: + O: 2.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1074.5555114962035 + - 5000.0 + data: + - - 3.537321799907554 + - -0.0012157092105349748 + - 5.316177942590317e-06 + - -4.894433842532746e-09 + - 1.4584502658366455e-12 + - -1038.5884607015485 + - 4.683684088842607 + - - 3.1538242933344125 + - 0.001678037943720445 + - -7.699709798598658e-07 + - 1.5127470439159983e-10 + - -1.0878179254258219e-14 + - -1040.818802796597 + - 6.16753858679826 + transport: + model: gas + geometry: linear + diameter: 3.4580000000000015 + well-depth: 107.40032560095216 + polarizability: 1.6000000000000008 + rotational-relaxation: 3.8 + note: GRI-Mech +- name: C2H6(8) + composition: + C: 2.0 + H: 6.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1012.4143908176864 + - 5000.0 + data: + - - 3.7224027214290585 + - 0.0016507216851436085 + - 3.4417964169825765e-05 + - -3.768635653272928e-08 + - 1.2445292179204619e-11 + - -11557.590566943427 + - 4.682444888027526 + - - 2.8284402467294902 + - 0.017304128331706716 + - -6.733383493412886e-06 + - 1.2374299067889905e-09 + - -8.656844034734494e-14 + - -11997.790083232097 + - 5.938355682638575 + transport: + model: gas + geometry: nonlinear + diameter: 4.3020000000000005 + well-depth: 252.30104810022812 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: CH3(9) + composition: + C: 1.0 + H: 3.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 697.6534741766965 + - 5000.0 + data: + - - 3.9604315909856713 + - 0.0005929325518967126 + - 8.785780906372586e-06 + - -9.880343260208576e-09 + - 3.6323637393909093e-12 + - 16421.88173561743 + - 0.33986347561181546 + - - 3.095112437831353 + - 0.005554297527849976 + - -1.8815877454521128e-06 + - 3.1333480061460194e-10 + - -2.051949923202252e-14 + - 16542.619031157636 + - 4.202975724684728 + transport: + model: gas + geometry: nonlinear + diameter: 3.8 + well-depth: 144.00072548202698 + note: GRI-Mech +- name: CH3OH(10) + composition: + C: 1.0 + H: 4.0 + O: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1035.7423959466812 + - 5000.0 + data: + - - 3.840067829214246 + - 0.0013823530072473104 + - 1.916695141756019e-05 + - -2.0157162318442508e-08 + - 6.391145984999754e-12 + - -25608.308954921802 + - 5.909760961217521 + - - 2.7918159589998375 + - 0.011582830476657863 + - -4.515545111036702e-06 + - 8.212127607375687e-10 + - -5.6706824178167993e-14 + - -25721.155782524937 + - 9.410768406918132 + transport: + model: gas + geometry: nonlinear + diameter: 3.626000000000001 + well-depth: 481.802091582003 + rotational-relaxation: 1.0 + note: GRI-Mech +- name: C2H4(11) + composition: + C: 2.0 + H: 4.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 979.3618095206666 + - 5000.0 + data: + - - 3.974701280059024 + - -0.004758264205082085 + - 4.167773383176862e-05 + - -4.5138395334516856e-08 + - 1.5422102566698024e-11 + - 4915.408091071431 + - 3.624361133438067 + - - 3.5566615930688514 + - 0.011062651497825246 + - -4.170135867268412e-06 + - 7.85573759380627e-10 + - -5.700500153666173e-14 + - 4320.441720817992 + - 2.1768826469836897 + transport: + model: gas + geometry: nonlinear + diameter: 3.9710000000000005 + well-depth: 280.80075319274636 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: CH3CHO(12) + composition: + C: 2.0 + H: 4.0 + O: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1028.8023918717618 + - 5000.0 + data: + - - 3.5799294150648864 + - 0.005189770481773756 + - 2.2689973566565946e-05 + - -2.7374551494008247e-08 + - 9.284917028878933e-12 + - -21369.737609745825 + - 8.969696167185589 + - - 4.085613942096295 + - 0.013906161620516692 + - -5.593725835684122e-06 + - 1.0460983036639744e-09 + - -7.387431892572972e-14 + - -22039.12378460797 + - 3.768155983239756 + transport: + model: gas + geometry: nonlinear + diameter: 3.9700000000000006 + well-depth: 436.0012277388149 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: C3H6O(13) + composition: + C: 3.0 + H: 6.0 + O: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1023.9482752714948 + - 5000.0 + data: + - - 3.011401597809541 + - 0.015468379714093743 + - 2.1500989201259812e-05 + - -3.246115535830465e-08 + - 1.1787411835246626e-11 + - -27871.24318665779 + - 13.220327873565262 + - - 5.795918074341681 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rotational-relaxation: 1.5 + note: NOx2018 +- name: CH3COOCH3(15) + composition: + C: 3.0 + H: 6.0 + O: 2.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1154.014016522329 + - 5000.0 + data: + - - 2.7506220700391415 + - 0.022081307138984107 + - 1.2174217632822808e-05 + - -2.192140560818284e-08 + - 7.336202259824892e-12 + - -51179.369924439074 + - 16.500243824317018 + - - 5.625264379169836 + - 0.026109980413376352 + - -1.1250095321623012e-05 + - 2.1176510350057785e-09 + - -1.4768311053277557e-13 + - -52774.57988068857 + - -1.8169541985155664 + transport: + model: gas + geometry: nonlinear + diameter: 5.472740943122795 + well-depth: 385.6333050074991 + note: Epsilon & sigma estimated with Tc=500.82 K, Pc=44.39 bar (from Joback method) +- name: HX(16) + composition: + H: 1.0 + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 298.0 + - 1000.0 + - 2000.0 + data: + - - -2.0151091 + - 0.0127747196 + - 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reference-pressure: 10000.0 + temperature-ranges: + - 298.0 + - 1000.0 + - 2000.0 + data: + - - -0.719249342 + - 0.0165071735 + - -1.7499851e-05 + - 1.09676908e-08 + - -2.88981251e-12 + - 1684.1105 + - 2.01831094 + - - 0.983780574 + - 0.00878623452 + - -4.38766259e-06 + - 1.09400822e-09 + - -1.10409266e-13 + - 1383.36061 + - -5.98458146 +- name: HCOX(22) + composition: + C: 1.0 + H: 1.0 + O: 1.0 + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 298.0 + - 1000.0 + - 2000.0 + data: + - - 1.67902911 + - 0.0139424587 + - -1.51013698e-05 + - 9.67718274e-09 + - -2.69733533e-12 + - -21603.0349 + - -8.23427981 + - - 3.03186697 + - 0.00802892147 + - -4.79702422e-06 + - 1.39761897e-09 + - -1.61417712e-13 + - -21871.1786 + - -14.692113 +- name: HCOHX(23) + composition: + C: 1.0 + H: 2.0 + O: 1.0 + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 298.0 + - 1000.0 + - 2000.0 + data: + - - 4.61466774 + - 0.00197736658 + - 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COOHX(31) + composition: + C: 1.0 + H: 2.0 + O: 2.0 + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 1005.0397573487588 + - 5000.0 + data: + - - 3.530067790015102 + - 0.004559423098264702 + - 2.3765659789292852e-05 + - -3.194061446233701e-08 + - 1.1684384295981981e-11 + - -55712.21822313507 + - -7.021210403346891 + - - 6.300815846986892 + - 0.008206156270655643 + - -3.577860107664541e-06 + - 7.243419313446359e-10 + - -5.45315780959017e-14 + - -57010.28215992336 + - -24.089422976242908 +- name: CH3X(32) + composition: + C: 1.0 + H: 3.0 + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 298.0 + - 1000.0 + - 2000.0 + data: + - - -0.552219087 + - 0.0264420133 + - -3.55617257e-05 + - 2.60043628e-08 + - -7.52706787e-12 + - -4433.46585 + - 0.692144274 + - - 3.62557353 + - 0.00739511955 + - -2.43797398e-06 + - 1.86159414e-10 + - 3.64849549e-14 + - -5187.22188 + - -18.9668272 +- name: HOX(33) + 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+ - -8.078886200693694e-09 + - 3.699535187305503e-12 + - 19021.04086436971 + - -9.523873262329873 + - - 4.940279088514483 + - 0.004787222017554303 + - -1.5639544457516475e-06 + - 2.672761939001556e-10 + - -1.841695486284534e-14 + - 18434.64899528267 + - -19.70659745238856 +- name: C2H3X(88) + composition: + C: 2.0 + H: 3.0 + X: 1.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 938.984342954222 + - 5000.0 + data: + - - 3.816855190619816 + - -0.0049593108119074854 + - 5.145610165712362e-05 + - -6.314880718836221e-08 + - 2.379473554513912e-11 + - 486.18408661810673 + - -15.88279550277611 + - - 6.918140774103931 + - 0.004845631548262949 + - -9.746754689303066e-07 + - 1.809288406885693e-10 + - -1.6711133946479867e-14 + - -1110.8861198152579 + - -36.05241714942668 +- name: C2H3X2(120) + composition: + C: 2.0 + H: 3.0 + X: 2.0 + thermo: + model: NASA7 + reference-pressure: 10000.0 + temperature-ranges: + - 100.0 + - 931.2590940541667 + - 5000.0 + data: + - - 3.838841732956421 + - -0.008209687907563478 + - 6.656228164395793e-05 + - -8.223152517465067e-08 + - 3.138335541616925e-11 + - -3285.263195765613 + - -19.460852187070447 + - - 8.291164052355008 + - 0.0027943034954819776 + - 3.102600442580014e-07 + - -6.343890134318942e-11 + - -1.0080105464031819e-15 + - -5420.926456665365 + - -47.63786342878039 + sites: 2.0 +gas_reactions: +- equation: 2 CH3(9) <=> C2H6(8) + rate-constant: + A: 945000000000.0001 + b: -0.538 + Ea: 565258.4 +- equation: CH4(2) + CO(6) <=> CH3CHO(12) + rate-constant: + A: 65.60000000000001 + b: 2.86 + Ea: 363590000.0000001 +- equation: C2H6(8) + CO(6) <=> C3H6O(13) + rate-constant: + A: 0.538 + b: 3.29 + Ea: 437228000.00000006 +- equation: C2H4(11) + H2O(3) <=> C2H6O(14) + rate-constant: + A: 0.5880000000000001 + b: 2.94 + Ea: 222170000.00000006 +- equation: C2H6(8) + CO2(4) <=> CH3COOCH3(15) + rate-constant: + A: 0.292 + b: 3.13 + Ea: 486722822.00474715 +surface_reactions: +- equation: H2(5) + 2 X(1) <=> 2 HX(16) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.032 + b: 0.0 + Ea: 0.0 +- equation: O2(7) + 2 X(1) <=> 2 OX(17) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.0436 + b: -0.206 + Ea: 1500000.0 +- equation: CO(6) + X(1) <=> COX(19) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.5 + b: 0.0 + Ea: 0.0 +- equation: COX(19) + X(1) <=> CX(18) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1750000000000.0 + b: 0.0 + Ea: 116200000.0 +- equation: 2 COX(19) <=> CO2(4) + CX(18) + X(1) + type: interface-Arrhenius + rate-constant: + A: 16200000000000.0 + b: 0.5 + Ea: 241700000.00000003 +- equation: COX(19) + OX(17) <=> CO2(4) + 2 X(1) + type: interface-Arrhenius + rate-constant: + A: 2.0e+18 + b: 0.0 + Ea: 123600000.00000001 +- equation: CX(18) + HX(16) <=> CHX(20) + X(1) + type: interface-Arrhenius + rate-constant: + A: 1.7e+23 + b: -0.5 + Ea: 157900000.0 +- equation: COX(19) + HX(16) <=> CHX(20) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1.26e+19 + b: 0.073 + Ea: 191627199.99999997 +- equation: CHX(20) + HX(16) <=> CH2X(21) + X(1) + type: interface-Arrhenius + rate-constant: + A: 9.77e+23 + b: -0.087 + Ea: 81000000.00000001 +- equation: CX(18) + H2(5) <=> CH2X(21) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.04 + b: 0.0 + Ea: 29700000.0 +- equation: CHX(20) + OX(17) <=> HCOX(22) + X(1) + type: interface-Arrhenius + rate-constant: + A: 4.59e+19 + b: 0.0 + Ea: 109900000.00000001 +- equation: HCOX(22) + X(1) <=> COX(19) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 3.71e+20 + b: 0.0 + Ea: 0.0 +- equation: CH3X(32) + HX(16) <=> CH4(2) + 2 X(1) + type: interface-Arrhenius + rate-constant: + A: 1.44e+21 + b: -0.087 + Ea: 63400000.00000001 +- equation: CH2X(21) + HX(16) <=> CH3X(32) + X(1) + type: interface-Arrhenius + rate-constant: + A: 3.09e+22 + b: -0.087 + Ea: 57200000.0 +- equation: CH3(9) + X(1) <=> CH3X(32) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.16 + b: -0.099 + Ea: 0.0 +- equation: CX(18) + HOX(33) <=> COX(19) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 3.88e+24 + b: 0.188 + Ea: 62500000.0 +- equation: CH3X(32) + HOX(33) <=> CH4(2) + OX(17) + X(1) + type: interface-Arrhenius + rate-constant: + A: 2.98e+21 + b: 0.101 + Ea: 25800000.0 +- equation: CH2X(21) + HOX(33) <=> CH3X(32) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: CHX(20) + HOX(33) <=> CH2X(21) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 4.4e+21 + b: 0.101 + Ea: 42400000.0 +- equation: CX(18) + HOX(33) <=> CHX(20) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 2.43e+20 + b: -0.312 + Ea: 118900000.0 +- equation: HOX(33) + HX(16) <=> H2O(3) + 2 X(1) + type: interface-Arrhenius + rate-constant: + A: 1.85e+19 + b: 0.086 + Ea: 41500000.0 +- equation: HOX(33) + X(1) <=> HX(16) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 2.25e+19 + b: 0.188 + Ea: 29600000.000000004 +- equation: 2 HOX(33) <=> H2O(3) + OX(17) + X(1) + type: interface-Arrhenius + rate-constant: + A: 2.34e+19 + b: 0.274 + Ea: 92300000.00000001 +- equation: HCOX(22) + HOX(33) <=> HOCXO(35) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 2.28e+19 + b: 0.263 + Ea: 15900000.000000002 +- equation: HOCXO(35) + X(1) <=> COX(19) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.46e+23 + b: -0.213 + Ea: 54300000.0 +- equation: HOCXO(35) + X(1) <=> CO2(4) + HX(16) + X(1) + type: interface-Arrhenius + rate-constant: + A: 3.73e+19 + b: 0.475 + Ea: 33600000.0 +- equation: 2 COX(19) <=> CO2X(36) + CX(18) + type: interface-Arrhenius + rate-constant: + A: 16200000000000.0 + b: 0.5 + Ea: 241700000.00000003 +- equation: CO2(4) + X(1) <=> CO2X(36) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.005 + b: 0.0 + Ea: 0.0 +- equation: COX(19) + OX(17) <=> CO2X(36) + X(1) + type: interface-Arrhenius + rate-constant: + A: 3.7e+20 + b: 0.0 + Ea: 117600000.00000001 +- equation: COX(19) + HOX(33) <=> CO2X(36) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 1.0e+18 + b: 0.0 + Ea: 38700000.0 +- equation: HOCXO(35) + X(1) <=> CO2X(36) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 4.27e+18 + b: 0.549 + Ea: 4184000.0 +- equation: CO2X(36) + HOX(33) <=> HOCXO(35) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 2.15e+18 + b: 0.097 + Ea: 110876000.0 +- equation: CH2COX2(27) <=> CH2X(21) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4220000000000.0 + b: 0.0 + Ea: 104000000.00000001 +- equation: CH2COX(26) + X(1) <=> CH2COX2(27) + type: interface-Arrhenius + rate-constant: + A: 2.0e+20 + b: 0.0 + Ea: 0.0 +- equation: C2H4(11) + X(1) <=> C2H4X(29) + type: sticking-Arrhenius + sticking-coefficient: + A: 7.0e-06 + b: 0.0 + Ea: 0.0 +- equation: C2H4(11) + 2 X(1) <=> C2H4X2(30) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.69 + b: 0.0 + Ea: 0.0 +- equation: 2 CH2X(21) <=> C2H4X2(30) + type: interface-Arrhenius + rate-constant: + A: 9.89e+22 + b: 0.0 + Ea: 154000000.0 +- equation: C2H4X(29) + X(1) <=> C2H4X2(30) + type: interface-Arrhenius + rate-constant: + A: 1.78e+20 + b: 0.0 + Ea: 12000000.0 +- equation: CO2(4) + 2 X(1) <=> OCXOX(34) + type: sticking-Arrhenius + sticking-coefficient: + A: 1.66 + b: 0.0 + Ea: 0.0 +- equation: OCXOX(34) <=> COX(19) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 4220000000000.0 + b: 0.0 + Ea: 133318492.10043974 +- equation: CO2X(36) + X(1) <=> OCXOX(34) + type: interface-Arrhenius + rate-constant: + A: 4.0e+20 + b: 0.0 + Ea: 0.0 +- equation: C2H6(8) + 2 X(1) <=> 2 CH3X(32) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.015 + b: 0.0 + Ea: 23107338.64226449 +- equation: CH3OH(10) + 2 X(1) <=> CH3X(32) + HOX(33) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.015 + b: 0.0 + Ea: 5000000.0 +- equation: CH3OH(10) + 2 X(1) <=> CH3OX(24) + HX(16) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.099 + b: 0.0 + Ea: 76543362.59050444 +- equation: C2H4(11) + 2 X(1) <=> 2 CH2X(21) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.01 + b: 0.0 + Ea: 41840000.00000001 +- equation: CH3CHO(12) + 2 X(1) <=> CH3X(32) + HCOX(22) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.015 + b: 0.0 + Ea: 5000000.0 +- equation: C2H6O(14) + 2 X(1) <=> CH3OX(24) + CH3X(32) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.015 + b: 0.0 + Ea: 10548863.324930396 +- equation: HCOHX(23) + X(1) <=> CHX(20) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.46e+23 + b: -0.213 + Ea: 54300000.00000001 +- equation: HCOHX(23) + X(1) <=> HCOX(22) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 58232049.1536672 +- equation: CH3OX(24) + X(1) <=> CH2X(21) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.46e+23 + b: -0.213 + Ea: 54300000.00000001 +- equation: CH3OX(24) + X(1) <=> HCOHX(23) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 7.42e+20 + b: 0.0 + Ea: 0.0 +- equation: CH3COOX(25) + X(1) <=> CH2X(21) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 152862746.7252149 +- equation: CH3COOX(25) + X(1) <=> CH2COX(26) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.5392202847961747e+20 + b: 0.1314545095819981 + Ea: 76771524.3146206 +- equation: CH2COX(26) + X(1) <=> CH2X(21) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 3.282e+19 + b: 0.0 + Ea: 241213355.90675473 +- equation: CH3COOHX(28) + X(1) <=> CH3X(32) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 142367281.8074835 +- equation: CH3COOHX(28) + X(1) <=> CH3COOX(25) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 2116349673557.9387 + b: 2.0707027167582193 + Ea: 135191101.8241696 +- equation: C2H4X(29) + X(1) <=> 2 CH2X(21) + type: interface-Arrhenius + rate-constant: + A: 3.282e+19 + b: 0.0 + Ea: 241213355.90675473 +- equation: COOHX(31) + X(1) <=> HCOHX(23) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1.641e+19 + b: 0.0 + Ea: 241213355.90675473 +- equation: COOHX(31) + X(1) <=> HCOX(22) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.781e+20 + b: 0.0 + Ea: 157271108.0512041 +- equation: HOCXO(35) + HX(16) <=> COOHX(31) + X(1) + type: interface-Arrhenius + rate-constant: + A: 2.308e+21 + b: 0.0 + Ea: 70434299.92477237 +- equation: HOCXO(35) + 2 X(1) <=> HX(16) + OCXOX(34) + type: interface-Arrhenius + rate-constant: + A: 1.8566666666666664e+27 + b: 0.0 + Ea: 46000000.00000001 +- equation: CH2X(21) + COOHX(31) <=> CH3COOX(25) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: HCOX(22) + OX(17) <=> COX(19) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 3.298e+20 + b: 0.0 + Ea: 0.0 +- equation: HCOHX(23) + OX(17) <=> HCOX(22) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 0.0 +- equation: HCOHX(23) + HOX(33) <=> CH3OX(24) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: CH2COX2(27) + OX(17) <=> CH2X(21) + OCXOX(34) + type: interface-Arrhenius + rate-constant: + A: 3.298e+20 + b: 0.0 + Ea: 0.0 +- equation: CH3COOHX(28) + OX(17) <=> CH3COOX(25) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 4.215e+23 + b: -0.101 + Ea: 92700000.00000001 +- equation: COOHX(31) + OX(17) <=> HOCXO(35) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.405e+23 + b: -0.101 + Ea: 92700000.00000001 +- equation: CH2X(21) + CX(18) <=> 2 CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 64390227.63121586 +- equation: CX(18) + HCOX(22) <=> CHX(20) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 36249036.34728507 +- equation: CX(18) + HCOHX(23) <=> CHX(20) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 24052724.51607596 +- equation: CH3OX(24) + CX(18) <=> CHX(20) + HCOHX(23) + type: interface-Arrhenius + rate-constant: + A: 7.425803660210784e+20 + b: 0.0 + Ea: 37291008.396549925 +- equation: CH3COOHX(28) + CX(18) <=> CH3COOX(25) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: COOHX(31) + CX(18) <=> CHX(20) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH3X(32) + CX(18) <=> CH2X(21) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 9.894e+20 + b: 0.0 + Ea: 0.0 +- equation: CHX(20) + HCOX(22) <=> CH2X(21) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 71158808.71606924 +- equation: CHX(20) + HOCXO(35) <=> COX(19) + HCOHX(23) + type: interface-Arrhenius + rate-constant: + A: 4.4e+21 + b: 0.101 + Ea: 42400000.0 +- equation: COX(19) + HCOHX(23) <=> 2 HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 184236253.79594633 +- equation: CH2X(21) + HOCXO(35) <=> CH3OX(24) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: HCOHX(23) + HCOX(22) <=> CH3OX(24) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 60967019.55418524 +- equation: CH3COOX(25) + COX(19) <=> CH2COX(26) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 257841657.858039 +- equation: CH3COOHX(28) + COX(19) <=> CH3COOX(25) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH2COX2(27) + CH2X(21) <=> C2H4X2(30) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: COOHX(31) + COX(19) <=> HCOX(22) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: COOHX(31) + COX(19) <=> HCOX(22) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: CH2X(21) + HCOX(22) <=> CH3X(32) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 55966956.128033236 +- equation: COX(19) + HOCXO(35) <=> CO2X(36) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 167509689.74174654 +- equation: CHX(20) + HCOHX(23) <=> CH2X(21) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 112742416.48001407 +- equation: CH2X(21) + HCOHX(23) <=> CH3OX(24) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: CH2X(21) + HCOHX(23) <=> CH3OX(24) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 89108210.838116 + duplicate: true +- equation: CH3COOHX(28) + CHX(20) <=> CH2X(21) + CH3COOX(25) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CHX(20) + COOHX(31) <=> HCOHX(23) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 2.3606654387125515e+20 + b: -0.07441820738726125 + Ea: 118482473.58896875 +- equation: CHX(20) + COOHX(31) <=> CH2X(21) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: 2 CH2X(21) <=> CH3X(32) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 84108147.41196401 +- equation: CH2X(21) + HCOHX(23) <=> CH3OX(24) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: CH2X(21) + HCOHX(23) <=> CH3OX(24) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 89108210.838116 + duplicate: true +- equation: CH2X(21) + HCOHX(23) <=> CH3X(32) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 74146899.09419289 +- equation: CH2X(21) + CH3OX(24) <=> CH3X(32) + HCOHX(23) + type: interface-Arrhenius + rate-constant: + A: 7.425803660210784e+20 + b: 0.0 + Ea: 47149968.286924005 +- equation: CH2X(21) + CH3COOX(25) <=> CH2COX(26) + CH3OX(24) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 227644252.94263765 +- equation: CH2X(21) + CH3COOHX(28) <=> CH3COOX(25) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: CH2X(21) + CH3COOHX(28) <=> CH3COOX(25) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: CH2X(21) + COOHX(31) <=> CH3OX(24) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH2X(21) + COOHX(31) <=> CH3X(32) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH2X(21) + HOCXO(35) <=> CH3X(32) + CO2X(36) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 57420335.03999308 +- equation: 2 HCOHX(23) <=> CH3OX(24) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 86849762.93360609 +- equation: CH3COOX(25) + HCOX(22) <=> CH2COX(26) + COOHX(31) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 130858280.6458121 +- equation: COOHX(31) + COX(19) <=> HCOX(22) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: COOHX(31) + COX(19) <=> HCOX(22) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: CH3COOHX(28) + HCOHX(23) <=> CH3COOX(25) + CH3OX(24) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: COOHX(31) + HCOHX(23) <=> CH3OX(24) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: HCOHX(23) + HOCXO(35) <=> CH3OX(24) + CO2X(36) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 70123198.87940632 +- equation: CH3COOHX(28) + HOCXO(35) <=> CH3COOX(25) + COOHX(31) + type: interface-Arrhenius + rate-constant: + A: 1.254e+21 + b: 0.0 + Ea: 131383021.93699808 +- equation: CH2X(21) + CH3COOHX(28) <=> CH3COOX(25) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: CH2X(21) + CH3COOHX(28) <=> CH3COOX(25) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 + duplicate: true +- equation: CH3COOX(25) + HOCXO(35) <=> CH3COOHX(28) + CO2X(36) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 64004883.585984856 +- equation: 2 HOCXO(35) <=> CO2X(36) + COOHX(31) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 65511750.51913242 +- equation: CH4(2) + HOX(33) + X(1) <=> CH3X(32) + H2OX(43) + type: sticking-Arrhenius + sticking-coefficient: + A: 1.0 + b: 0.0 + Ea: 10000000.0 +- equation: H2O(3) + X(1) <=> H2OX(43) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.75 + b: 0.0 + Ea: 0.0 +- equation: H2OX(43) + X(1) <=> HOX(33) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 1.15e+18 + b: 0.0 + Ea: 101400000.00000001 +- equation: H2OX(43) + OX(17) <=> 2 HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.0e+19 + b: 0.0 + Ea: 90500000.0 +- equation: COX(19) + H2OX(43) <=> HOCXO(35) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 4.43e+18 + b: 0.492 + Ea: 99160800.0 +- equation: CO2X(36) + H2OX(43) <=> HOCXO(35) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 3.48e+18 + b: -0.031 + Ea: 91434774.13589227 +- equation: CH2X(21) + H2OX(43) <=> CH3X(32) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 3.3e+18 + b: 0.099 + Ea: 58994400.00000001 +- equation: CHX(20) + H2OX(43) <=> CH2X(21) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 7.29e+18 + b: 0.269 + Ea: 142256000.0 +- equation: CX(18) + H2OX(43) <=> CHX(20) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 4.19e+18 + b: 0.09 + Ea: 65270400.00000001 +- equation: CHX(20) + H2OX(43) <=> HCOHX(23) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 7.932727848443955e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH2X(21) + H2OX(43) <=> CH3OX(24) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 7.932727848443955e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: HCOX(22) + HOX(33) <=> COX(19) + H2OX(43) + type: interface-Arrhenius + rate-constant: + A: 3.261e+20 + b: 0.0 + Ea: 28945602.70881056 +- equation: H2OX(43) + HCOHX(23) <=> CH3OX(24) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 7.932727848443955e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH3COOHX(28) + HOX(33) <=> CH3COOX(25) + H2OX(43) + type: interface-Arrhenius + rate-constant: + A: 1.254e+21 + b: 0.0 + Ea: 109509900.89857398 +- equation: COOHX(31) + HOX(33) <=> H2OX(43) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 107426878.96157578 +- equation: CH4(2) + X(1) <=> C.[Pt](84) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.008 + b: 0.0 + Ea: 0.0 +- equation: C.[Pt](84) + X(1) <=> CH3X(32) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 1.54e+20 + b: 0.087 + Ea: 55800000.000000015 +- equation: C.[Pt](84) + CX(18) <=> CH3X(32) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C.[Pt](84) + CHX(20) <=> CH2X(21) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C.[Pt](84) + COX(19) <=> CH3X(32) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 160116599.8927413 +- equation: C.[Pt](84) + HCOHX(23) <=> CH3OX(24) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH3COOHX(28) + CH3X(32) <=> C.[Pt](84) + CH3COOX(25) + type: interface-Arrhenius + rate-constant: + A: 1.254e+21 + b: 0.0 + Ea: 80600444.07764292 +- equation: CH3X(32) + COOHX(31) <=> C.[Pt](84) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 78517422.1406448 +- equation: C.[Pt](84) + CH2X(21) <=> 2 CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C.[Pt](84) + OX(17) <=> CH3X(32) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 5.62e+23 + b: -0.101 + Ea: 92700000.00000001 +- equation: CH3X(32) + HOCXO(35) <=> C.[Pt](84) + CO2X(36) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 28775417.599598866 +- equation: CH3X(32) + H2OX(43) <=> C.[Pt](84) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 100390543.17906903 +- equation: CH3COOHX(28) + CX(18) <=> CC#[Pt](307) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 2.3606654387125515e+20 + b: -0.07441820738726125 + Ea: 118482473.58896875 +- equation: CC#[Pt](307) + X(1) <=> CH3X(32) + CX(18) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 197242288.50492182 +- equation: C.[Pt](84) + CX(18) <=> CC#[Pt](307) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H2X2(338) <=> 2 CHX(20) + type: interface-Arrhenius + rate-constant: + A: 7930000000000.0 + b: 0.0 + Ea: 90000000.00000001 +- equation: HCOX(22) + X(1) <=> CHOX2(110) + type: interface-Arrhenius + rate-constant: + A: 1.0e+20 + b: 0.0 + Ea: 0.0 +- equation: HCOHX(23) + 2 X(1) <=> CHOX2(110) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 1.8566666666666664e+27 + b: 0.0 + Ea: 46000000.00000001 +- equation: CHX(20) + OX(17) <=> CHOX2(110) + type: interface-Arrhenius + rate-constant: + A: 6.54e+20 + b: 0.0 + Ea: 142000000.0 +- equation: CHOX2(110) + COX(19) <=> CHX(20) + OCXOX(34) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: C2H2X2(338) + OX(17) <=> CHOX2(110) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 6.596e+20 + b: 0.0 + Ea: 0.0 +- equation: C#C.[Pt](513) + X(1) <=> C2H2X2(338) + type: interface-Arrhenius + rate-constant: + A: 1.0e+20 + b: 0.0 + Ea: 0.0 +- equation: C2H4(11) + 2 X(1) <=> C2H3X(88) + HX(16) + type: sticking-Arrhenius + sticking-coefficient: + A: 0.1 + b: 0.0 + Ea: 49942316.1792833 +- equation: C2H4X(29) + X(1) <=> C2H3X(88) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 10479056557881.693 + b: 1.6009912295246733 + Ea: 79448444.9235931 +- equation: C2H4X(29) + OX(17) <=> C2H3X(88) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 5.62e+23 + b: -0.101 + Ea: 92700000.00000001 +- equation: C2H4X(29) + CX(18) <=> C2H3X(88) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H4X(29) + COX(19) <=> C2H3X(88) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H3X(88) + X(1) <=> CH2X(21) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 145637492.82208303 +- equation: C2H4X(29) + CHX(20) <=> C2H3X(88) + CH2X(21) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H4X(29) + CH2X(21) <=> C2H3X(88) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H4X(29) + HCOHX(23) <=> C2H3X(88) + CH3OX(24) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H4X(29) + CH3COOX(25) <=> C2H3X(88) + CH3COOHX(28) + type: interface-Arrhenius + rate-constant: + A: 1.672e+21 + b: 0.0 + Ea: 135491449.11999902 +- equation: C2H4X(29) + CH3X(32) <=> C.[Pt](84) + C2H3X(88) + type: interface-Arrhenius + rate-constant: + A: 1.672e+21 + b: 0.0 + Ea: 86791893.19764192 +- equation: C2H4X(29) + HOX(33) <=> C2H3X(88) + H2OX(43) + type: interface-Arrhenius + rate-constant: + A: 1.672e+21 + b: 0.0 + Ea: 115701350.01857296 +- equation: C2H4X(29) + HOCXO(35) <=> C2H3X(88) + COOHX(31) + type: interface-Arrhenius + rate-constant: + A: 1.672e+21 + b: 0.0 + Ea: 137574471.05699712 +- equation: C2H3X(88) + HOCXO(35) <=> C2H4X(29) + CO2X(36) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 59525962.94598559 +- equation: C2H3X(88) + 2 X(1) <=> C2H2X2(338) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 1.8566666666666664e+27 + b: 0.0 + Ea: 46000000.00000001 +- equation: C2H3X(88) + CH3COOX(25) <=> C#C.[Pt](513) + CH3COOHX(28) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 188214833.61283815 +- equation: 2 C2H3X(88) <=> C#C.[Pt](513) + C2H4X(29) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 183735912.9728388 +- equation: C2H3X(88) + HOCXO(35) <=> C#C.[Pt](513) + COOHX(31) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 189721700.54598567 +- equation: C2H3X(88) + HOX(33) <=> C#C.[Pt](513) + H2OX(43) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 173898591.70967877 +- equation: C2H3X(88) + CH3X(32) <=> C#C.[Pt](513) + C.[Pt](84) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 152985367.6264521 +- equation: C2H4X2(30) + X(1) <=> C2H3X2(120) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 2.225e+20 + b: 0.0 + Ea: 59000000.00000001 +- equation: C2H3X2(120) + HOX(33) <=> C2H4X2(30) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: C2H4X2(30) + CX(18) <=> C2H3X2(120) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.4851607320421568e+21 + b: 0.0 + Ea: 39186738.0315976 +- equation: C2H3X2(120) + HCOX(22) <=> C2H4X2(30) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 57175560.28408988 +- equation: C2H3X2(120) <=> CH2X(21) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 27400000000000.0 + b: 0.0 + Ea: 140000000.00000003 +- equation: CH2COX2(27) + CHX(20) <=> C2H3X2(120) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 4.4e+21 + b: 0.101 + Ea: 42400000.0 +- equation: C2H3X2(120) + CH2X(21) <=> C2H4X2(30) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: C2H3X2(120) + CH2X(21) <=> C2H4X2(30) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 85316751.56802069 + duplicate: true +- equation: C2H4X2(30) + CH2X(21) <=> C2H3X2(120) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.4851607320421568e+21 + b: 0.0 + Ea: 49045697.92197167 +- equation: C2H3X2(120) + HCOHX(23) <=> C2H4X2(30) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 4.18e+20 + b: 0.0 + Ea: 77217406.95012063 +- equation: C2H3X2(120) + CH3OX(24) <=> C2H4X2(30) + HCOHX(23) + type: interface-Arrhenius + rate-constant: + A: 7.425803660210784e+20 + b: 0.0 + Ea: 47754270.364952326 +- equation: C2H3X2(120) + CH3COOHX(28) <=> C2H4X2(30) + CH3COOX(25) + type: interface-Arrhenius + rate-constant: + A: 1.1899091772665933e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C.[Pt](84) + C2H3X2(120) <=> C2H4X2(30) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H3X2(120) + H2OX(43) <=> C2H4X2(30) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 7.932727848443955e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H3X2(120) + COOHX(31) <=> C2H4X2(30) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 3.9663639242219776e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H3X2(120) + X(1) <=> C2H2X2(338) + HX(16) + type: interface-Arrhenius + rate-constant: + A: 4.7500000000000007e+20 + b: 0.0 + Ea: 72000000.0 +- equation: C2H3X2(120) + CX(18) <=> C2H2X2(338) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 61189750.20487869 + duplicate: true +- equation: C2H3X2(120) + CHX(20) <=> C2H2X2(338) + CH2X(21) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 149879442.16881678 + duplicate: true +- equation: C2H2X2(338) + CH2X(21) <=> C2H3X2(120) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 2.78e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: C2H3X2(120) + COX(19) <=> C2H2X2(338) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 221373279.48474905 + duplicate: true +- equation: C2H2X2(338) + HCOHX(23) <=> C2H3X2(120) + HCOX(22) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 92162974.31119731 +- equation: C2H3X2(120) + HCOHX(23) <=> C2H2X2(338) + CH3OX(24) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 123986788.6224088 + duplicate: true +- equation: C2H2X2(338) + CH3COOHX(28) <=> C2H3X2(120) + CH3COOX(25) + type: interface-Arrhenius + rate-constant: + A: 2.3798183545331866e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H2X2(338) + C2H4X(29) <=> C2H3X(88) + C2H3X2(120) + type: interface-Arrhenius + rate-constant: + A: 3.173091139377582e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: 2 C2H3X2(120) <=> C2H2X2(338) + C2H4X2(30) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 114354432.63892333 + duplicate: true +- equation: C2H2X2(338) + COOHX(31) <=> C2H3X2(120) + HOCXO(35) + type: interface-Arrhenius + rate-constant: + A: 7.932727848443955e+17 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H3X2(120) + CH2X(21) <=> C2H2X2(338) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 111283924.7829956 + duplicate: true +- equation: C2H3X2(120) + OX(17) <=> C2H2X2(338) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 140986479.30347368 + duplicate: true +- equation: C2H2X2(338) + H2OX(43) <=> C2H3X2(120) + HOX(33) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C.[Pt](84) + C2H2X2(338) <=> C2H3X2(120) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 3.173091139377582e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: CH2X(21) + CHOX2(110) <=> C2H3X2(120) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 +- equation: C2H3X(88) + X(1) <=> C2H3X2(120) + type: interface-Arrhenius + rate-constant: + A: 7.15e+19 + b: 0.0 + Ea: 3000000.0 +- equation: C2H3X2(120) + C2H4X(29) <=> C2H3X(88) + C2H4X2(30) + type: interface-Arrhenius + rate-constant: + A: 1.586545569688791e+18 + b: -0.047836414774522495 + Ea: 144264947.1779375 +- equation: C2H2X2(338) + HOX(33) <=> C2H3X2(120) + OX(17) + type: interface-Arrhenius + rate-constant: + A: 2.78e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: C2H3X2(120) + CX(18) <=> C2H2X2(338) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 7.425803660210784e+20 + b: 0.0 + Ea: 36245323.178619735 + duplicate: true +- equation: C2H2X2(338) + HCOX(22) <=> C2H3X2(120) + COX(19) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 63058389.99004559 + duplicate: true +- equation: C2H2X2(338) + CH2X(21) <=> C2H3X2(120) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 2.78e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: C2H2X2(338) + CH2X(21) <=> C2H3X2(120) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.672e+21 + b: 0.0 + Ea: 91199581.2739764 + duplicate: true +- equation: C2H3X2(120) + CH2X(21) <=> C2H2X2(338) + CH3X(32) + type: interface-Arrhenius + rate-constant: + A: 7.425803660210784e+20 + b: 0.0 + Ea: 46104283.068993814 + duplicate: true +- equation: C2H3X2(120) + CH2X(21) <=> C2H4X2(30) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 1.39e+20 + b: 0.101 + Ea: 19000000.0 + duplicate: true +- equation: C2H3X2(120) + CH2X(21) <=> C2H4X2(30) + CHX(20) + type: interface-Arrhenius + rate-constant: + A: 8.36e+20 + b: 0.0 + Ea: 85316751.56802069 + duplicate: true +- equation: C2H2X2(338) + CH3OX(24) <=> C2H3X2(120) + HCOHX(23) + type: interface-Arrhenius + rate-constant: + A: 1.4851607320421568e+21 + b: 0.0 + Ea: 50695685.21793019 + duplicate: true +- equation: 2 C2H3X2(120) <=> C2H2X2(338) + C2H4X2(30) + type: interface-Arrhenius + rate-constant: + A: 7.425803660210784e+20 + b: 0.0 + Ea: 46708585.147022136 + duplicate: true diff --git a/test/rmgpy/test_data/yaml_writer_data/chemkin/chem0047-gas.yaml b/test/rmgpy/test_data/yaml_writer_data/chemkin/chem0047-gas.yaml new file mode 100644 index 00000000000..c1fd72df891 --- /dev/null +++ b/test/rmgpy/test_data/yaml_writer_data/chemkin/chem0047-gas.yaml @@ -0,0 +1,1117 @@ +generator: ck2yaml +input-files: [chem0047-gas.inp, chem0047-surface.inp, tran.dat] +cantera-version: 3.2.0a1 +date: Fri, 21 Feb 2025 07:38:38 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [Ar, Ne, N2, CH4(2), H2O(3), CO2(4), H2(5), CO(6), O2(7), C2H6(8), + CH3(9), CH3OH(10), C2H4(11), CH3CHO(12), C3H6O(13), C2H6O(14), CH3COOCH3(15)] + kinetics: gas + reactions: + - gas-reactions + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} +- name: site0 + thermo: ideal-surface + adjacent-phases: [gas] + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [X(1), HX(16), OX(17), CX(18), COX(19), CHX(20), CH2X(21), HCOX(22), + HCOHX(23), CH3OX(24), CH3COOX(25), CH2COX(26), CH2COX2(27), CH3COOHX(28), + C2H4X(29), C2H4X2(30), COOHX(31), CH3X(32), HOX(33), OCXOX(34), HOCXO(35), + CO2X(36), H2OX(43), 'C.[Pt](84)', C2H3X(88), CHOX2(110), C2H3X2(120), + 'CC#[Pt](307)', C2H2X2(338), 'C#C.[Pt](513)'] + site-density: 3.148e-09 + kinetics: surface + reactions: + - site0-reactions + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + transport: + model: gas + geometry: atom + well-depth: 136.501 + diameter: 3.33 + note: GRI-Mech +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, + 2.96747] + - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, + 5.87189] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: GRI-Mech +- name: CH4(2) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1084.12, 5000.0] + data: + - [4.2054162, -5.35558463e-03, 2.51123636e-05, -2.13763299e-08, 5.97525767e-12, + -1.01619433e+04, -0.921282727] + - [0.908260213, 0.0114540949, -4.57174339e-06, 8.2919286e-10, -5.66315868e-14, + -9719.97202, 13.9931256] + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: GRI-Mech +- name: H2O(3) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1130.24, 5000.0] + data: + - [4.05763622, -7.87940252e-04, 2.90878932e-06, -1.47520578e-09, 2.12849596e-13, + -3.02815867e+04, -0.31136547] + - [2.84324781, 2.75108975e-03, -7.81033883e-07, 1.07244192e-10, -5.79396739e-15, + -2.99586116e+04, 5.91043491] + transport: + model: gas + geometry: nonlinear + well-depth: 572.402 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + note: GRI-Mech +- name: CO2(4) + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 978.22, 5000.0] + data: + - [3.28084424, 2.50186e-03, 8.08190844e-06, -1.20510196e-08, 4.66541928e-12, + -4.84008303e+04, 6.00081544] + - [4.67427528, 2.60962688e-03, -9.85682082e-07, 1.95712015e-10, -1.49834714e-14, + -4.89512173e+04, -2.11078032] + transport: + model: gas + geometry: linear + well-depth: 244.001 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: GRI-Mech +- name: H2(5) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1959.08, 5000.0] + data: + - [3.43536434, 2.12708431e-04, -2.78620683e-07, 3.40263746e-10, -7.76023528e-14, + -1031.35985, -3.90841817] + - [2.78814269, 5.87671008e-04, 1.58996341e-07, -5.52710777e-11, 4.34290394e-15, + -596.130615, 0.112869836] + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: GRI-Mech +- name: CO(6) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1571.66, 5000.0] + data: + - [3.568379, -8.52116139e-04, 2.48915308e-06, -1.56328741e-09, 3.13588507e-13, + -1.42842549e+04, 3.57912548] + - [2.91309589, 1.64653676e-03, -6.88594068e-07, 1.21032927e-10, -7.83984059e-15, + -1.41808999e+04, 6.71028742] + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: GRI-Mech +- name: O2(7) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1074.56, 5000.0] + data: + - [3.5373218, -1.21570921e-03, 5.31617794e-06, -4.89443384e-09, 1.45845027e-12, + -1038.58846, 4.68368409] + - [3.15382429, 1.67803794e-03, -7.6997098e-07, 1.51274704e-10, -1.08781793e-14, + -1040.8188, 6.16753859] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: GRI-Mech +- name: C2H6(8) + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1012.41, 5000.0] + data: + - [3.72240272, 1.65072169e-03, 3.44179642e-05, -3.76863565e-08, 1.24452922e-11, + -1.15575906e+04, 4.68244489] + - [2.82844025, 0.0173041283, -6.73338349e-06, 1.23742991e-09, -8.65684403e-14, + -1.19977901e+04, 5.93835568] + transport: + model: gas + geometry: nonlinear + well-depth: 252.301 + diameter: 4.302 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: CH3(9) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 697.65, 5000.0] + data: + - [3.96043159, 5.92932552e-04, 8.78578091e-06, -9.88034326e-09, 3.63236374e-12, + 1.64218817e+04, 0.339863476] + - [3.09511244, 5.55429753e-03, -1.88158775e-06, 3.13334801e-10, -2.05194992e-14, + 1.6542619e+04, 4.20297572] + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech +- name: CH3OH(10) + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1035.74, 5000.0] + data: + - [3.84006783, 1.38235301e-03, 1.91669514e-05, -2.01571623e-08, 6.39114598e-12, + -2.5608309e+04, 5.90976096] + - [2.79181596, 0.0115828305, -4.51554511e-06, 8.21212761e-10, -5.67068242e-14, + -2.57211558e+04, 9.41076841] + transport: + model: gas + geometry: nonlinear + well-depth: 481.802 + diameter: 3.626 + rotational-relaxation: 1.0 + note: GRI-Mech +- name: C2H4(11) + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 979.36, 5000.0] + data: + - [3.97470128, -4.75826421e-03, 4.16777338e-05, -4.51383953e-08, 1.54221026e-11, + 4915.40809, 3.62436113] + - [3.55666159, 0.0110626515, -4.17013587e-06, 7.85573759e-10, -5.70050015e-14, + 4320.44172, 2.17688265] + transport: + model: gas + geometry: nonlinear + well-depth: 280.801 + diameter: 3.971 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: CH3CHO(12) + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1028.8, 5000.0] + data: + - [3.57992942, 5.18977048e-03, 2.26899736e-05, -2.73745515e-08, 9.28491703e-12, + -2.13697376e+04, 8.96969617] + - [4.08561394, 0.0139061616, -5.59372584e-06, 1.0460983e-09, -7.38743189e-14, + -2.20391238e+04, 3.76815598] + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: C3H6O(13) + composition: {C: 3, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1023.95, 5000.0] + data: + - [3.0114016, 0.0154683797, 2.15009892e-05, -3.24611554e-08, 1.17874118e-11, + -2.78712432e+04, 13.2203279] + - [5.79591807, 0.0200763349, -7.93430225e-06, 1.47305067e-09, -1.03775439e-13, + -2.92532887e+04, -4.24334634] + transport: + model: gas + geometry: nonlinear + well-depth: 385.407 + diameter: 5.33 + note: Epsilon & sigma estimated with Tc=500.53 K, Pc=48.02 bar (from + Joback method) +- name: C2H6O(14) + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 984.0, 5000.0] + data: + - [3.24025953, 0.0104859578, 2.63967696e-05, -3.69293568e-08, 1.36710598e-11, + -2.99902844e+04, 11.1433019] + - [5.68494153, 0.016131329, -5.96365742e-06, 1.08897208e-09, -7.69620903e-14, + -3.12258211e+04, -4.44489193] + transport: + model: gas + geometry: nonlinear + well-depth: 362.6 + diameter: 4.53 + rotational-relaxation: 1.5 + note: NOx2018 +- name: CH3COOCH3(15) + composition: {C: 3, H: 6, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1154.01, 5000.0] + data: + - [2.75062207, 0.0220813071, 1.21742176e-05, -2.19214056e-08, 7.33620226e-12, + -5.11793699e+04, 16.5002438] + - [5.62526438, 0.0261099804, -1.12500953e-05, 2.11765104e-09, -1.47683111e-13, + -5.27745799e+04, -1.8169542] + transport: + model: gas + geometry: nonlinear + well-depth: 385.633 + diameter: 5.473 + note: Epsilon & sigma estimated with Tc=500.82 K, Pc=44.39 bar (from + Joback method) +- name: X(1) + composition: {X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 2000.0] + data: + - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0] +- name: HX(16) + composition: {H: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [-2.0151091, 0.0127747196, -1.36892852e-05, 6.6707688e-09, -1.15946694e-12, + -5530.52906, 8.4468689] + - [-0.184968995, 6.05229805e-03, -4.83715532e-06, 1.81340221e-09, -2.61948776e-13, + -5915.33033, -0.504191778] +- name: OX(17) + composition: {O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [0.195855852, 0.0116923252, -2.02271203e-05, 1.61601691e-08, -4.90070914e-12, + -2.69189243e+04, -2.01768707] + - [2.9043837, -2.74871763e-04, 5.38558858e-07, -3.03946989e-10, 5.63969783e-14, + -2.74411389e+04, -14.894415] +- name: CX(18) + composition: {C: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [-0.573265619, 0.0144803183, -2.45704673e-05, 1.93668551e-08, -5.81642502e-12, + 1.47661073e+04, 1.2024425] + - [2.71617577, 1.99967762e-05, 3.4803163e-07, -2.47205634e-10, 5.00169813e-14, + 1.41308872e+04, -14.4477318] +- name: COX(19) + composition: {C: 1, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [3.13851368, 7.37719433e-03, -1.21673211e-05, 1.06231734e-08, -3.55085256e-12, + -3.01011015e+04, -14.0684039] + - [4.39015575, 1.21423223e-03, 2.26543548e-08, -2.74772156e-10, 6.84375847e-14, + -3.03339593e+04, -19.9186406] +- name: CHX(20) + composition: {C: 1, H: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [0.444067538, 7.15965809e-03, -6.05381899e-06, 4.41670377e-09, -1.57758787e-12, + 2484.09325, -2.97930741] + - [0.470984781, 6.44724983e-03, -3.18677769e-06, 7.11925015e-10, -5.43593812e-14, + 2479.24869, -3.03223839] +- name: CH2X(21) + composition: {C: 1, H: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [-0.719249342, 0.0165071735, -1.7499851e-05, 1.09676908e-08, -2.88981251e-12, + 1684.1105, 2.01831094] + - [0.983780574, 8.78623452e-03, -4.38766259e-06, 1.09400822e-09, -1.10409266e-13, + 1383.36061, -5.98458146] +- name: HCOX(22) + composition: {C: 1, H: 1, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [1.67902911, 0.0139424587, -1.51013698e-05, 9.67718274e-09, -2.69733533e-12, + -2.16030349e+04, -8.23427981] + - [3.03186697, 8.02892147e-03, -4.79702422e-06, 1.39761897e-09, -1.61417712e-13, + -2.18711786e+04, -14.692113] +- name: HCOHX(23) + composition: {C: 1, H: 2, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [4.61466774, 1.97736658e-03, 1.13520606e-05, -1.28686112e-08, 4.2885424e-12, + -2.08405084e+04, -18.3405542] + - [2.12897595, 0.0131031973, -8.04327296e-06, 2.48752777e-09, -3.12401921e-13, + -2.03714667e+04, -6.56664446] +- name: CH3OX(24) + composition: {C: 1, H: 3, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [1.7232417, 0.0246490814, -2.80859624e-05, 1.72678472e-08, -4.26645223e-12, + -2.48262518e+04, -8.86801544] + - [5.35800551, 9.63360342e-03, -4.83501645e-06, 1.27341188e-09, -1.42248592e-13, + -2.55298238e+04, -26.2856418] +- name: CH3COOX(25) + composition: {C: 2, H: 3, O: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 984.45, 5000.0] + data: + - [3.02828539, 0.0110970672, 3.41082297e-05, -5.16093316e-08, 1.99821439e-11, + -5.45206963e+04, -8.73048049] + - [9.44448672, 0.0106736832, -4.32452634e-06, 8.80622118e-10, -6.79718867e-14, + -5.70267527e+04, -45.8963898] +- name: CH2COX(26) + composition: {C: 2, H: 2, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 961.81, 5000.0] + data: + - [3.22979879, 0.0140344939, -3.56351755e-06, -6.07820031e-09, 3.58358908e-12, + -1.63752671e+04, -9.06405904] + - [6.75419818, 6.25332972e-03, -2.15210043e-06, 3.76495412e-10, -2.61805748e-14, + -1.73712808e+04, -27.5834188] +- name: CH2COX2(27) + composition: {C: 2, H: 2, O: 1, X: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 931.96, 5000.0] + data: + - [3.26076086, 8.7928684e-03, 2.17502605e-05, -3.77663092e-08, 1.60291613e-11, + -2.76935704e+04, -15.9429794] + - [8.93173327, 3.51833532e-03, -4.46393644e-07, 6.27459976e-11, -6.93713499e-15, + -2.95785579e+04, -47.3445934] + sites: 2.0 +- name: CH3COOHX(28) + composition: {C: 2, H: 4, O: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1048.69, 5000.0] + data: + - [2.87239041, 0.0186927828, 1.0088838e-05, -2.2522588e-08, 8.70045824e-12, + -5.86586621e+04, -3.00900633] + - [7.28794498, 0.0162041238, -6.88201857e-06, 1.31748685e-09, -9.41982125e-14, + -6.03740403e+04, -28.2845346] +- name: C2H4X(29) + composition: {C: 2, H: 4, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 976.84, 5000.0] + data: + - [3.68521618, 1.29459688e-03, 3.31761373e-05, -3.98904869e-08, 1.42375526e-11, + -4431.57003, -13.4989988] + - [4.82101323, 0.0111302021, -4.17185101e-06, 7.79847051e-10, -5.63879306e-14, + -5344.63674, -22.4897119] +- name: C2H4X2(30) + composition: {C: 2, H: 4, X: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 945.14, 5000.0] + data: + - [3.75453554, -5.06560113e-03, 6.10124816e-05, -7.41721149e-08, 2.76310662e-11, + -8730.58083, -18.7893661] + - [7.0112633, 7.95379231e-03, -2.18738926e-06, 4.10888303e-10, -3.33917238e-14, + -1.05433116e+04, -40.6504605] + sites: 2.0 +- name: COOHX(31) + composition: {C: 1, H: 2, O: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1005.04, 5000.0] + data: + - [3.53006779, 4.5594231e-03, 2.37656598e-05, -3.19406145e-08, 1.16843843e-11, + -5.57122182e+04, -7.0212104] + - [6.30081585, 8.20615627e-03, -3.57786011e-06, 7.24341931e-10, -5.45315781e-14, + -5.70102822e+04, -24.089423] +- name: CH3X(32) + composition: {C: 1, H: 3, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [-0.552219087, 0.0264420133, -3.55617257e-05, 2.60043628e-08, -7.52706787e-12, + -4433.46585, 0.692144274] + - [3.62557353, 7.39511955e-03, -2.43797398e-06, 1.86159414e-10, 3.64849549e-14, + -5187.22188, -18.9668272] +- name: HOX(33) + composition: {H: 1, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [1.58477686, 3.87867982e-03, 1.34107764e-06, -3.93949585e-09, 1.68540254e-12, + -2.90977259e+04, -7.42452379] + - [1.42377797, 5.57119676e-03, -3.3929338e-06, 1.09513419e-09, -1.46734126e-13, + -2.90972119e+04, -6.85806991] +- name: OCXOX(34) + composition: {C: 1, O: 2, X: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 924.81, 5000.0] + data: + - [2.99016038, 3.95026566e-03, 2.32709252e-05, -3.78809105e-08, 1.60937226e-11, + -7.26325759e+04, -13.5698649] + - [8.52643192, -1.29139803e-03, 1.43612907e-06, -2.72457525e-10, 1.56499624e-14, + -7.44564313e+04, -44.1708301] + sites: 2.0 +- name: HOCXO(35) + composition: {C: 1, H: 1, O: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [298.0, 1000.0, 2000.0] + data: + - [0.700750147, 0.0322756606, -4.70618414e-05, 3.45557357e-08, -1.00331658e-11, + -5.18553737e+04, -4.52637913] + - [6.47849692, 7.149868e-03, -4.22981914e-06, 1.15767979e-09, -1.19086295e-13, + -5.29808669e+04, -32.0736929] +- name: CO2X(36) + composition: {C: 1, O: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1008.22, 5000.0] + data: + - [2.99486686, 9.1859654e-03, -4.12216169e-06, -1.93581616e-09, 1.52889555e-12, + -5.52644684e+04, -8.95864383] + - [5.5544293, 3.15500565e-03, -1.28472914e-06, 2.44776789e-10, -1.77304007e-14, + -5.59901848e+04, -22.3674392] +- name: H2OX(43) + composition: {H: 2, O: 1, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 992.64, 5000.0] + data: + - [3.76908588, 6.11563654e-03, -9.97117455e-06, 9.22181366e-09, -3.06918553e-12, + -3.63110221e+04, -15.097954] + - [3.72684086, 3.24910958e-03, -1.05058226e-06, 1.4868916e-10, -7.88009793e-15, + -3.61530243e+04, -14.1408565] +- name: C.[Pt](84) + composition: {C: 1, H: 4, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1348.93, 5000.0] + data: + - [3.88778247, 2.73614901e-03, 9.4539386e-06, -8.27597758e-09, 2.02464154e-12, + -1.52760571e+04, -16.0790121] + - [2.18944665, 0.0116179596, -4.69896427e-06, 8.32126369e-10, -5.50758229e-14, + -1.51677557e+04, -8.67409218] +- name: C2H3X(88) + composition: {C: 2, H: 3, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 938.98, 5000.0] + data: + - [3.81685519, -4.95931081e-03, 5.14561017e-05, -6.31488072e-08, 2.37947355e-11, + 486.184087, -15.8827955] + - [6.91814077, 4.84563155e-03, -9.74675469e-07, 1.80928841e-10, -1.67111339e-14, + -1110.88612, -36.0524171] +- name: CHOX2(110) + composition: {C: 1, H: 1, O: 1, X: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 926.62, 5000.0] + data: + - [3.83288765, -1.66030981e-03, 2.65567139e-05, -3.48666745e-08, 1.36873378e-11, + -3.03571213e+04, -16.1403346] + - [6.41356232, 8.72293869e-04, 3.23559931e-07, -6.87494619e-11, 2.59893837e-15, + -3.14223679e+04, -31.5612771] + sites: 2.0 +- name: C2H3X2(120) + composition: {C: 2, H: 3, X: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 931.26, 5000.0] + data: + - [3.83884173, -8.20968791e-03, 6.65622816e-05, -8.22315252e-08, 3.13833554e-11, + -3285.2632, -19.4608522] + - [8.29116405, 2.7943035e-03, 3.10260044e-07, -6.34389013e-11, -1.00801055e-15, + -5420.92646, -47.6378634] + sites: 2.0 +- name: CC#[Pt](307) + composition: {C: 2, H: 3, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1264.64, 5000.0] + data: + - [3.48625379, 9.84987882e-03, -1.12672006e-06, -2.61528606e-09, 9.94677768e-13, + -1928.44075, 2.78657041] + - [4.86544012, 8.67860765e-03, -3.5223538e-06, 6.42820852e-10, -4.38235056e-14, + -2532.45047, -5.19990243] +- name: C2H2X2(338) + composition: {C: 2, H: 2, X: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 928.31, 5000.0] + data: + - [3.24504151, -2.17602793e-03, 3.97905523e-05, -5.17087642e-08, 2.01509093e-11, + 258.438338, -18.4980145] + - [6.79698348, 2.4664034e-03, 5.71681686e-08, -2.66859189e-11, -1.21979217e-15, + -1260.51216, -39.9991896] + sites: 2.0 +- name: C#C.[Pt](513) + composition: {C: 2, H: 2, X: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 946.82, 5000.0] + data: + - [3.06056828, 7.58728095e-03, 2.14479983e-06, -8.0788862e-09, 3.69953519e-12, + 1.90210409e+04, -9.52387326] + - [4.94027909, 4.78722202e-03, -1.56395445e-06, 2.67276194e-10, -1.84169549e-14, + 1.8434649e+04, -19.7065975] + +gas-reactions: +- equation: CH3(9) + CH3(9) <=> C2H6(8) # Reaction 1 + rate-constant: {A: 9.45e+14, b: -0.538, Ea: 0.135} +- equation: CO(6) + CH4(2) <=> CH3CHO(12) # Reaction 2 + rate-constant: {A: 6.56e+04, b: 2.86, Ea: 86.9} +- equation: CO(6) + C2H6(8) <=> C3H6O(13) # Reaction 3 + rate-constant: {A: 538.0, b: 3.29, Ea: 104.5} +- equation: H2O(3) + C2H4(11) <=> C2H6O(14) # Reaction 4 + rate-constant: {A: 588.0, b: 2.94, Ea: 53.1} +- equation: CO2(4) + C2H6(8) <=> CH3COOCH3(15) # Reaction 5 + rate-constant: {A: 292.0, b: 3.13, Ea: 116.33} + +site0-reactions: +- equation: X(1) + X(1) + H2(5) <=> HX(16) + HX(16) # Reaction 1 + sticking-coefficient: {A: 0.032, b: 0.0, Ea: 0.0} +- equation: X(1) + X(1) + O2(7) <=> OX(17) + OX(17) # Reaction 2 + sticking-coefficient: {A: 0.0436, b: -0.206, Ea: 0.359} +- equation: X(1) + CO(6) <=> COX(19) # Reaction 3 + sticking-coefficient: {A: 0.5, b: 0.0, Ea: 0.0} +- equation: X(1) + COX(19) <=> OX(17) + CX(18) # Reaction 4 + rate-constant: {A: 1.75e+13, b: 0.0, Ea: 27.772} +- equation: COX(19) + COX(19) <=> X(1) + CX(18) + CO2(4) # Reaction 5 + rate-constant: {A: 1.62e+14, b: 0.5, Ea: 57.768} +- equation: OX(17) + COX(19) <=> X(1) + X(1) + CO2(4) # Reaction 6 + rate-constant: {A: 2.0e+19, b: 0.0, Ea: 29.541} +- equation: HX(16) + CX(18) <=> X(1) + CHX(20) # Reaction 7 + rate-constant: {A: 1.7e+24, b: -0.5, Ea: 37.739} +- equation: HX(16) + COX(19) <=> OX(17) + CHX(20) # Reaction 8 + rate-constant: {A: 1.26e+20, b: 0.073, Ea: 45.8} +- equation: HX(16) + CHX(20) <=> X(1) + CH2X(21) # Reaction 9 + rate-constant: {A: 9.77e+24, b: -0.087, Ea: 19.359} +- equation: H2(5) + CX(18) <=> CH2X(21) # Reaction 10 + sticking-coefficient: {A: 0.04, b: 0.0, Ea: 7.098} +- equation: OX(17) + CHX(20) <=> X(1) + HCOX(22) # Reaction 11 + rate-constant: {A: 4.59e+20, b: 0.0, Ea: 26.267} +- equation: X(1) + HCOX(22) <=> HX(16) + COX(19) # Reaction 12 + rate-constant: {A: 3.71e+21, b: 0.0, Ea: 0.0} +- equation: HX(16) + CH3X(32) <=> X(1) + X(1) + CH4(2) # Reaction 13 + rate-constant: {A: 1.44e+22, b: -0.087, Ea: 15.153} +- equation: HX(16) + CH2X(21) <=> X(1) + CH3X(32) # Reaction 14 + rate-constant: {A: 3.09e+23, b: -0.087, Ea: 13.671} +- equation: X(1) + CH3(9) <=> CH3X(32) # Reaction 15 + sticking-coefficient: {A: 0.16, b: -0.099, Ea: 0.0} +- equation: HOX(33) + CX(18) <=> HX(16) + COX(19) # Reaction 16 + rate-constant: {A: 3.88e+25, b: 0.188, Ea: 14.938} +- equation: HOX(33) + CH3X(32) <=> X(1) + OX(17) + CH4(2) # Reaction 17 + rate-constant: {A: 2.98e+22, b: 0.101, Ea: 6.166} +- equation: HOX(33) + CH2X(21) <=> OX(17) + CH3X(32) # Reaction 18 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: HOX(33) + CHX(20) <=> OX(17) + CH2X(21) # Reaction 19 + rate-constant: {A: 4.4e+22, b: 0.101, Ea: 10.134} +- equation: HOX(33) + CX(18) <=> OX(17) + CHX(20) # Reaction 20 + rate-constant: {A: 2.43e+21, b: -0.312, Ea: 28.418} +- equation: HX(16) + HOX(33) <=> X(1) + X(1) + H2O(3) # Reaction 21 + rate-constant: {A: 1.85e+20, b: 0.086, Ea: 9.919} +- equation: X(1) + HOX(33) <=> OX(17) + HX(16) # Reaction 22 + rate-constant: {A: 2.25e+20, b: 0.188, Ea: 7.075} +- equation: HOX(33) + HOX(33) <=> X(1) + OX(17) + H2O(3) # Reaction 23 + rate-constant: {A: 2.34e+20, b: 0.274, Ea: 22.06} +- equation: HOX(33) + HCOX(22) <=> HX(16) + HOCXO(35) # Reaction 24 + rate-constant: {A: 2.28e+20, b: 0.263, Ea: 3.8} +- equation: X(1) + HOCXO(35) <=> HOX(33) + COX(19) # Reaction 25 + rate-constant: {A: 1.46e+24, b: -0.213, Ea: 12.978} +- equation: X(1) + HOCXO(35) <=> X(1) + HX(16) + CO2(4) # Reaction 26 + rate-constant: {A: 3.73e+20, b: 0.475, Ea: 8.031} +- equation: COX(19) + COX(19) <=> CX(18) + CO2X(36) # Reaction 27 + rate-constant: {A: 1.62e+14, b: 0.5, Ea: 57.768} +- equation: X(1) + CO2(4) <=> CO2X(36) # Reaction 28 + sticking-coefficient: {A: 5.0e-03, b: 0.0, Ea: 0.0} +- equation: OX(17) + COX(19) <=> X(1) + CO2X(36) # Reaction 29 + rate-constant: {A: 3.7e+21, b: 0.0, Ea: 28.107} +- equation: HOX(33) + COX(19) <=> HX(16) + CO2X(36) # Reaction 30 + rate-constant: {A: 1.0e+19, b: 0.0, Ea: 9.25} +- equation: X(1) + HOCXO(35) <=> HX(16) + CO2X(36) # Reaction 31 + rate-constant: {A: 4.27e+19, b: 0.549, Ea: 1.0} +- equation: HOX(33) + CO2X(36) <=> OX(17) + HOCXO(35) # Reaction 32 + rate-constant: {A: 2.15e+19, b: 0.097, Ea: 26.5} +- equation: CH2COX2(27) <=> COX(19) + CH2X(21) # Reaction 33 + rate-constant: {A: 4.22e+12, b: 0.0, Ea: 24.857} +- equation: X(1) + CH2COX(26) <=> CH2COX2(27) # Reaction 34 + rate-constant: {A: 2.0e+21, b: 0.0, Ea: 0.0} +- equation: X(1) + C2H4(11) <=> C2H4X(29) # Reaction 35 + sticking-coefficient: {A: 7.0e-06, b: 0.0, Ea: 0.0} +- equation: X(1) + X(1) + C2H4(11) <=> C2H4X2(30) # Reaction 36 + sticking-coefficient: {A: 0.69, b: 0.0, Ea: 0.0} +- equation: CH2X(21) + CH2X(21) <=> C2H4X2(30) # Reaction 37 + rate-constant: {A: 9.89e+23, b: 0.0, Ea: 36.807} +- equation: X(1) + C2H4X(29) <=> C2H4X2(30) # Reaction 38 + rate-constant: {A: 1.78e+21, b: 0.0, Ea: 2.868} +- equation: X(1) + X(1) + CO2(4) <=> OCXOX(34) # Reaction 39 + sticking-coefficient: {A: 1.66, b: 0.0, Ea: 0.0} +- equation: OCXOX(34) <=> OX(17) + COX(19) # Reaction 40 + rate-constant: {A: 4.22e+12, b: 0.0, Ea: 31.864} +- equation: X(1) + CO2X(36) <=> OCXOX(34) # Reaction 41 + rate-constant: {A: 4.0e+21, b: 0.0, Ea: 0.0} +- equation: X(1) + X(1) + C2H6(8) <=> CH3X(32) + CH3X(32) # Reaction 42 + sticking-coefficient: {A: 0.015, b: 0.0, Ea: 5.523} +- equation: X(1) + X(1) + CH3OH(10) <=> HOX(33) + CH3X(32) # Reaction 43 + sticking-coefficient: {A: 0.015, b: 0.0, Ea: 1.195} +- equation: X(1) + X(1) + CH3OH(10) <=> HX(16) + CH3OX(24) # Reaction 44 + sticking-coefficient: {A: 0.099, b: 0.0, Ea: 18.294} +- equation: X(1) + X(1) + C2H4(11) <=> CH2X(21) + CH2X(21) # Reaction 45 + sticking-coefficient: {A: 0.01, b: 0.0, Ea: 10.0} +- equation: X(1) + X(1) + CH3CHO(12) <=> HCOX(22) + CH3X(32) # Reaction 46 + sticking-coefficient: {A: 0.015, b: 0.0, Ea: 1.195} +- equation: X(1) + X(1) + C2H6O(14) <=> CH3X(32) + CH3OX(24) # Reaction 47 + sticking-coefficient: {A: 0.015, b: 0.0, Ea: 2.521} +- equation: X(1) + HCOHX(23) <=> HOX(33) + CHX(20) # Reaction 48 + rate-constant: {A: 1.46e+24, b: -0.213, Ea: 12.978} +- equation: X(1) + HCOHX(23) <=> HX(16) + HCOX(22) # Reaction 49 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 13.918} +- equation: X(1) + CH3OX(24) <=> HOX(33) + CH2X(21) # Reaction 50 + rate-constant: {A: 1.46e+24, b: -0.213, Ea: 12.978} +- equation: X(1) + CH3OX(24) <=> HX(16) + HCOHX(23) # Reaction 51 + rate-constant: {A: 7.42e+21, b: 0.0, Ea: 0.0} +- equation: X(1) + CH3COOX(25) <=> HOCXO(35) + CH2X(21) # Reaction 52 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 36.535} +- equation: X(1) + CH3COOX(25) <=> HOX(33) + CH2COX(26) # Reaction 53 + rate-constant: {A: 1.53922e+21, b: 0.131, Ea: 18.349} +- equation: X(1) + CH2COX(26) <=> COX(19) + CH2X(21) # Reaction 54 + rate-constant: {A: 3.282e+20, b: 0.0, Ea: 57.651} +- equation: X(1) + CH3COOHX(28) <=> HOCXO(35) + CH3X(32) # Reaction 55 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 34.027} +- equation: X(1) + CH3COOHX(28) <=> HX(16) + CH3COOX(25) # Reaction 56 + rate-constant: {A: 2.11635e+13, b: 2.071, Ea: 32.311} +- equation: X(1) + C2H4X(29) <=> CH2X(21) + CH2X(21) # Reaction 57 + rate-constant: {A: 3.282e+20, b: 0.0, Ea: 57.651} +- equation: X(1) + COOHX(31) <=> OX(17) + HCOHX(23) # Reaction 58 + rate-constant: {A: 1.641e+20, b: 0.0, Ea: 57.651} +- equation: X(1) + COOHX(31) <=> HOX(33) + HCOX(22) # Reaction 59 + rate-constant: {A: 1.781e+21, b: 0.0, Ea: 37.589} +- equation: HX(16) + HOCXO(35) <=> X(1) + COOHX(31) # Reaction 60 + rate-constant: {A: 2.308e+22, b: 0.0, Ea: 16.834} +- equation: X(1) + X(1) + HOCXO(35) <=> HX(16) + OCXOX(34) # Reaction 61 + rate-constant: {A: 1.856667e+29, b: 0.0, Ea: 10.994} +- equation: CH2X(21) + COOHX(31) <=> HX(16) + CH3COOX(25) # Reaction 62 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: OX(17) + HCOX(22) <=> HOX(33) + COX(19) # Reaction 63 + rate-constant: {A: 3.298e+21, b: 0.0, Ea: 0.0} +- equation: OX(17) + HCOHX(23) <=> HOX(33) + HCOX(22) # Reaction 64 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 0.0} +- equation: HOX(33) + HCOHX(23) <=> OX(17) + CH3OX(24) # Reaction 65 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: OX(17) + CH2COX2(27) <=> OCXOX(34) + CH2X(21) # Reaction 66 + rate-constant: {A: 3.298e+21, b: 0.0, Ea: 0.0} +- equation: OX(17) + CH3COOHX(28) <=> HOX(33) + CH3COOX(25) # Reaction 67 + rate-constant: {A: 4.215e+24, b: -0.101, Ea: 22.156} +- equation: OX(17) + COOHX(31) <=> HOX(33) + HOCXO(35) # Reaction 68 + rate-constant: {A: 1.405e+24, b: -0.101, Ea: 22.156} +- equation: CX(18) + CH2X(21) <=> CHX(20) + CHX(20) # Reaction 69 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 15.39} +- equation: CX(18) + HCOX(22) <=> COX(19) + CHX(20) # Reaction 70 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 8.664} +- equation: CX(18) + HCOHX(23) <=> CHX(20) + HCOX(22) # Reaction 71 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 5.749} +- equation: CX(18) + CH3OX(24) <=> CHX(20) + HCOHX(23) # Reaction 72 + rate-constant: {A: 7.425804e+21, b: 0.0, Ea: 8.913} +- equation: CX(18) + CH3COOHX(28) <=> CHX(20) + CH3COOX(25) # Reaction 73 + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: CX(18) + COOHX(31) <=> CHX(20) + HOCXO(35) # Reaction 74 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: CX(18) + CH3X(32) <=> CHX(20) + CH2X(21) # Reaction 75 + rate-constant: {A: 9.894e+21, b: 0.0, Ea: 0.0} +- equation: CHX(20) + HCOX(22) <=> COX(19) + CH2X(21) # Reaction 76 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 17.007} +- equation: CHX(20) + HOCXO(35) <=> COX(19) + HCOHX(23) # Reaction 77 + rate-constant: {A: 4.4e+22, b: 0.101, Ea: 10.134} +- equation: COX(19) + HCOHX(23) <=> HCOX(22) + HCOX(22) # Reaction 78 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 44.034} +- equation: HOCXO(35) + CH2X(21) <=> COX(19) + CH3OX(24) # Reaction 79 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: HCOX(22) + HCOHX(23) <=> COX(19) + CH3OX(24) # Reaction 80 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 14.571} +- equation: COX(19) + CH3COOX(25) <=> HOCXO(35) + CH2COX(26) # Reaction 81 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 61.626} +- equation: COX(19) + CH3COOHX(28) <=> HCOX(22) + CH3COOX(25) # Reaction 82 + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + CH2COX2(27) <=> COX(19) + C2H4X2(30) # Reaction 83 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: COX(19) + COOHX(31) <=> HCOX(22) + HOCXO(35) # Reaction 84 + duplicate: true + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: COX(19) + COOHX(31) <=> HCOX(22) + HOCXO(35) # Reaction 85 + duplicate: true + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: HCOX(22) + CH2X(21) <=> COX(19) + CH3X(32) # Reaction 86 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 13.376} +- equation: COX(19) + HOCXO(35) <=> CO2X(36) + HCOX(22) # Reaction 87 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 40.036} +- equation: CHX(20) + HCOHX(23) <=> HCOX(22) + CH2X(21) # Reaction 88 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 26.946} +- equation: CH2X(21) + HCOHX(23) <=> CHX(20) + CH3OX(24) # Reaction 89 + duplicate: true + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: CH2X(21) + HCOHX(23) <=> CHX(20) + CH3OX(24) # Reaction 90 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 21.297} +- equation: CHX(20) + CH3COOHX(28) <=> CH2X(21) + CH3COOX(25) # Reaction 91 + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: CHX(20) + COOHX(31) <=> HCOX(22) + HCOHX(23) # Reaction 92 + rate-constant: {A: 2.360665e+21, b: -0.074, Ea: 28.318} +- equation: CHX(20) + COOHX(31) <=> HOCXO(35) + CH2X(21) # Reaction 93 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + CH2X(21) <=> CHX(20) + CH3X(32) # Reaction 94 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 20.102} +- equation: CH2X(21) + HCOHX(23) <=> CHX(20) + CH3OX(24) # Reaction 95 + duplicate: true + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: CH2X(21) + HCOHX(23) <=> CHX(20) + CH3OX(24) # Reaction 96 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 21.297} +- equation: CH2X(21) + HCOHX(23) <=> HCOX(22) + CH3X(32) # Reaction 97 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 17.722} +- equation: CH2X(21) + CH3OX(24) <=> HCOHX(23) + CH3X(32) # Reaction 98 + rate-constant: {A: 7.425804e+21, b: 0.0, Ea: 11.269} +- equation: CH2X(21) + CH3COOX(25) <=> CH3OX(24) + CH2COX(26) # Reaction 99 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 54.408} +- equation: CH2X(21) + CH3COOHX(28) <=> CH3X(32) + CH3COOX(25) # Reaction 100 + duplicate: true + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + CH3COOHX(28) <=> CH3X(32) + CH3COOX(25) # Reaction 101 + duplicate: true + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + COOHX(31) <=> HCOX(22) + CH3OX(24) # Reaction 102 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + COOHX(31) <=> HOCXO(35) + CH3X(32) # Reaction 103 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: HOCXO(35) + CH2X(21) <=> CO2X(36) + CH3X(32) # Reaction 104 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 13.724} +- equation: HCOHX(23) + HCOHX(23) <=> HCOX(22) + CH3OX(24) # Reaction 105 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 20.758} +- equation: HCOX(22) + CH3COOX(25) <=> COOHX(31) + CH2COX(26) # Reaction 106 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 31.276} +- equation: COX(19) + COOHX(31) <=> HCOX(22) + HOCXO(35) # Reaction 107 + duplicate: true + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: COX(19) + COOHX(31) <=> HCOX(22) + HOCXO(35) # Reaction 108 + duplicate: true + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: HCOHX(23) + CH3COOHX(28) <=> CH3OX(24) + CH3COOX(25) # Reaction 109 + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: HCOHX(23) + COOHX(31) <=> HOCXO(35) + CH3OX(24) # Reaction 110 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: HOCXO(35) + HCOHX(23) <=> CO2X(36) + CH3OX(24) # Reaction 111 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 16.76} +- equation: HOCXO(35) + CH3COOHX(28) <=> COOHX(31) + CH3COOX(25) # Reaction 112 + rate-constant: {A: 1.254e+22, b: 0.0, Ea: 31.401} +- equation: CH2X(21) + CH3COOHX(28) <=> CH3X(32) + CH3COOX(25) # Reaction 113 + duplicate: true + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + CH3COOHX(28) <=> CH3X(32) + CH3COOX(25) # Reaction 114 + duplicate: true + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: HOCXO(35) + CH3COOX(25) <=> CO2X(36) + CH3COOHX(28) # Reaction 115 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 15.298} +- equation: HOCXO(35) + HOCXO(35) <=> CO2X(36) + COOHX(31) # Reaction 116 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 15.658} +- equation: X(1) + HOX(33) + CH4(2) <=> H2OX(43) + CH3X(32) # Reaction 117 + sticking-coefficient: {A: 1.0, b: 0.0, Ea: 2.39} +- equation: X(1) + H2O(3) <=> H2OX(43) # Reaction 118 + sticking-coefficient: {A: 0.75, b: 0.0, Ea: 0.0} +- equation: X(1) + H2OX(43) <=> HX(16) + HOX(33) # Reaction 119 + rate-constant: {A: 1.15e+19, b: 0.0, Ea: 24.235} +- equation: OX(17) + H2OX(43) <=> HOX(33) + HOX(33) # Reaction 120 + rate-constant: {A: 1.0e+20, b: 0.0, Ea: 21.63} +- equation: H2OX(43) + COX(19) <=> HX(16) + HOCXO(35) # Reaction 121 + rate-constant: {A: 4.43e+19, b: 0.492, Ea: 23.7} +- equation: H2OX(43) + CO2X(36) <=> HOX(33) + HOCXO(35) # Reaction 122 + rate-constant: {A: 3.48e+19, b: -0.031, Ea: 21.853} +- equation: H2OX(43) + CH2X(21) <=> HOX(33) + CH3X(32) # Reaction 123 + rate-constant: {A: 3.3e+19, b: 0.099, Ea: 14.1} +- equation: H2OX(43) + CHX(20) <=> HOX(33) + CH2X(21) # Reaction 124 + rate-constant: {A: 7.29e+19, b: 0.269, Ea: 34.0} +- equation: H2OX(43) + CX(18) <=> HOX(33) + CHX(20) # Reaction 125 + rate-constant: {A: 4.19e+19, b: 0.09, Ea: 15.6} +- equation: H2OX(43) + CHX(20) <=> HX(16) + HCOHX(23) # Reaction 126 + rate-constant: {A: 7.932728e+18, b: -0.048, Ea: 34.48} +- equation: H2OX(43) + CH2X(21) <=> HX(16) + CH3OX(24) # Reaction 127 + rate-constant: {A: 7.932728e+18, b: -0.048, Ea: 34.48} +- equation: HOX(33) + HCOX(22) <=> H2OX(43) + COX(19) # Reaction 128 + rate-constant: {A: 3.261e+21, b: 0.0, Ea: 6.918} +- equation: H2OX(43) + HCOHX(23) <=> HOX(33) + CH3OX(24) # Reaction 129 + rate-constant: {A: 7.932728e+18, b: -0.048, Ea: 34.48} +- equation: HOX(33) + CH3COOHX(28) <=> H2OX(43) + CH3COOX(25) # Reaction 130 + rate-constant: {A: 1.254e+22, b: 0.0, Ea: 26.173} +- equation: HOX(33) + COOHX(31) <=> H2OX(43) + HOCXO(35) # Reaction 131 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 25.676} +- equation: X(1) + CH4(2) <=> C.[Pt](84) # Reaction 132 + sticking-coefficient: {A: 8.0e-03, b: 0.0, Ea: 0.0} +- equation: X(1) + C.[Pt](84) <=> HX(16) + CH3X(32) # Reaction 133 + rate-constant: {A: 1.54e+21, b: 0.087, Ea: 13.337} +- equation: CX(18) + C.[Pt](84) <=> CHX(20) + CH3X(32) # Reaction 134 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: CHX(20) + C.[Pt](84) <=> CH2X(21) + CH3X(32) # Reaction 135 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: COX(19) + C.[Pt](84) <=> HCOX(22) + CH3X(32) # Reaction 136 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 38.269} +- equation: HCOHX(23) + C.[Pt](84) <=> CH3X(32) + CH3OX(24) # Reaction 137 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: CH3X(32) + CH3COOHX(28) <=> C.[Pt](84) + CH3COOX(25) # Reaction 138 + rate-constant: {A: 1.254e+22, b: 0.0, Ea: 19.264} +- equation: COOHX(31) + CH3X(32) <=> HOCXO(35) + C.[Pt](84) # Reaction 139 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 18.766} +- equation: CH2X(21) + C.[Pt](84) <=> CH3X(32) + CH3X(32) # Reaction 140 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: OX(17) + C.[Pt](84) <=> HOX(33) + CH3X(32) # Reaction 141 + rate-constant: {A: 5.62e+24, b: -0.101, Ea: 22.156} +- equation: HOCXO(35) + CH3X(32) <=> CO2X(36) + C.[Pt](84) # Reaction 142 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 6.877} +- equation: H2OX(43) + CH3X(32) <=> HOX(33) + C.[Pt](84) # Reaction 143 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 23.994} +- equation: CX(18) + CH3COOHX(28) <=> HOCXO(35) + CC#[Pt](307) # Reaction 144 + rate-constant: {A: 2.360665e+21, b: -0.074, Ea: 28.318} +- equation: X(1) + CC#[Pt](307) <=> CX(18) + CH3X(32) # Reaction 145 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 47.142} +- equation: CX(18) + C.[Pt](84) <=> HX(16) + CC#[Pt](307) # Reaction 146 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: C2H2X2(338) <=> CHX(20) + CHX(20) # Reaction 147 + rate-constant: {A: 7.93e+12, b: 0.0, Ea: 21.511} +- equation: X(1) + HCOX(22) <=> CHOX2(110) # Reaction 148 + rate-constant: {A: 1.0e+21, b: 0.0, Ea: 0.0} +- equation: X(1) + X(1) + HCOHX(23) <=> HX(16) + CHOX2(110) # Reaction 149 + rate-constant: {A: 1.856667e+29, b: 0.0, Ea: 10.994} +- equation: OX(17) + CHX(20) <=> CHOX2(110) # Reaction 150 + rate-constant: {A: 6.54e+21, b: 0.0, Ea: 33.939} +- equation: COX(19) + CHOX2(110) <=> OCXOX(34) + CHX(20) # Reaction 151 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: OX(17) + C2H2X2(338) <=> CHX(20) + CHOX2(110) # Reaction 152 + rate-constant: {A: 6.596e+21, b: 0.0, Ea: 0.0} +- equation: X(1) + C#C.[Pt](513) <=> C2H2X2(338) # Reaction 153 + rate-constant: {A: 1.0e+21, b: 0.0, Ea: 0.0} +- equation: X(1) + X(1) + C2H4(11) <=> HX(16) + C2H3X(88) # Reaction 154 + sticking-coefficient: {A: 0.1, b: 0.0, Ea: 11.937} +- equation: X(1) + C2H4X(29) <=> HX(16) + C2H3X(88) # Reaction 155 + rate-constant: {A: 1.047906e+14, b: 1.601, Ea: 18.989} +- equation: OX(17) + C2H4X(29) <=> HOX(33) + C2H3X(88) # Reaction 156 + rate-constant: {A: 5.62e+24, b: -0.101, Ea: 22.156} +- equation: CX(18) + C2H4X(29) <=> CHX(20) + C2H3X(88) # Reaction 157 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: COX(19) + C2H4X(29) <=> HCOX(22) + C2H3X(88) # Reaction 158 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: X(1) + C2H3X(88) <=> CHX(20) + CH2X(21) # Reaction 159 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 34.808} +- equation: CHX(20) + C2H4X(29) <=> CH2X(21) + C2H3X(88) # Reaction 160 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + C2H4X(29) <=> CH3X(32) + C2H3X(88) # Reaction 161 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: HCOHX(23) + C2H4X(29) <=> CH3OX(24) + C2H3X(88) # Reaction 162 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: CH3COOX(25) + C2H4X(29) <=> C2H3X(88) + CH3COOHX(28) # Reaction 163 + rate-constant: {A: 1.672e+22, b: 0.0, Ea: 32.383} +- equation: CH3X(32) + C2H4X(29) <=> C.[Pt](84) + C2H3X(88) # Reaction 164 + rate-constant: {A: 1.672e+22, b: 0.0, Ea: 20.744} +- equation: HOX(33) + C2H4X(29) <=> H2OX(43) + C2H3X(88) # Reaction 165 + rate-constant: {A: 1.672e+22, b: 0.0, Ea: 27.653} +- equation: HOCXO(35) + C2H4X(29) <=> COOHX(31) + C2H3X(88) # Reaction 166 + rate-constant: {A: 1.672e+22, b: 0.0, Ea: 32.881} +- equation: HOCXO(35) + C2H3X(88) <=> CO2X(36) + C2H4X(29) # Reaction 167 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 14.227} +- equation: X(1) + X(1) + C2H3X(88) <=> HX(16) + C2H2X2(338) # Reaction 168 + rate-constant: {A: 1.856667e+29, b: 0.0, Ea: 10.994} +- equation: C2H3X(88) + CH3COOX(25) <=> C#C.[Pt](513) + CH3COOHX(28) # Reaction 169 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 44.984} +- equation: C2H3X(88) + C2H3X(88) <=> C#C.[Pt](513) + C2H4X(29) # Reaction 170 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 43.914} +- equation: HOCXO(35) + C2H3X(88) <=> COOHX(31) + C#C.[Pt](513) # Reaction 171 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 45.345} +- equation: HOX(33) + C2H3X(88) <=> H2OX(43) + C#C.[Pt](513) # Reaction 172 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 41.563} +- equation: CH3X(32) + C2H3X(88) <=> C.[Pt](84) + C#C.[Pt](513) # Reaction 173 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 36.564} +- equation: X(1) + C2H4X2(30) <=> HX(16) + C2H3X2(120) # Reaction 174 + rate-constant: {A: 2.225e+21, b: 0.0, Ea: 14.101} +- equation: HOX(33) + C2H3X2(120) <=> OX(17) + C2H4X2(30) # Reaction 175 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: CX(18) + C2H4X2(30) <=> CHX(20) + C2H3X2(120) # Reaction 176 + rate-constant: {A: 1.485161e+22, b: 0.0, Ea: 9.366} +- equation: HCOX(22) + C2H3X2(120) <=> COX(19) + C2H4X2(30) # Reaction 177 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 13.665} +- equation: C2H3X2(120) <=> CHX(20) + CH2X(21) # Reaction 178 + rate-constant: {A: 2.74e+13, b: 0.0, Ea: 33.461} +- equation: CHX(20) + CH2COX2(27) <=> COX(19) + C2H3X2(120) # Reaction 179 + rate-constant: {A: 4.4e+22, b: 0.101, Ea: 10.134} +- equation: CH2X(21) + C2H3X2(120) <=> CHX(20) + C2H4X2(30) # Reaction 180 + duplicate: true + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: CH2X(21) + C2H3X2(120) <=> CHX(20) + C2H4X2(30) # Reaction 181 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 20.391} +- equation: CH2X(21) + C2H4X2(30) <=> CH3X(32) + C2H3X2(120) # Reaction 182 + rate-constant: {A: 1.485161e+22, b: 0.0, Ea: 11.722} +- equation: HCOHX(23) + C2H3X2(120) <=> HCOX(22) + C2H4X2(30) # Reaction 183 + rate-constant: {A: 4.18e+21, b: 0.0, Ea: 18.455} +- equation: CH3OX(24) + C2H3X2(120) <=> HCOHX(23) + C2H4X2(30) # Reaction 184 + rate-constant: {A: 7.425804e+21, b: 0.0, Ea: 11.414} +- equation: C2H3X2(120) + CH3COOHX(28) <=> CH3COOX(25) + C2H4X2(30) # Reaction 185 + rate-constant: {A: 1.189909e+19, b: -0.048, Ea: 34.48} +- equation: C.[Pt](84) + C2H3X2(120) <=> CH3X(32) + C2H4X2(30) # Reaction 186 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: H2OX(43) + C2H3X2(120) <=> HOX(33) + C2H4X2(30) # Reaction 187 + rate-constant: {A: 7.932728e+18, b: -0.048, Ea: 34.48} +- equation: COOHX(31) + C2H3X2(120) <=> HOCXO(35) + C2H4X2(30) # Reaction 188 + rate-constant: {A: 3.966364e+18, b: -0.048, Ea: 34.48} +- equation: X(1) + C2H3X2(120) <=> HX(16) + C2H2X2(338) # Reaction 189 + rate-constant: {A: 4.75e+21, b: 0.0, Ea: 17.208} +- equation: CX(18) + C2H3X2(120) <=> CHX(20) + C2H2X2(338) # Reaction 190 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 14.625} +- equation: CHX(20) + C2H3X2(120) <=> CH2X(21) + C2H2X2(338) # Reaction 191 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 35.822} +- equation: CH2X(21) + C2H2X2(338) <=> CHX(20) + C2H3X2(120) # Reaction 192 + duplicate: true + rate-constant: {A: 2.78e+21, b: 0.101, Ea: 4.541} +- equation: COX(19) + C2H3X2(120) <=> HCOX(22) + C2H2X2(338) # Reaction 193 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 52.909} +- equation: HCOHX(23) + C2H2X2(338) <=> HCOX(22) + C2H3X2(120) # Reaction 194 + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 22.027} +- equation: HCOHX(23) + C2H3X2(120) <=> CH3OX(24) + C2H2X2(338) # Reaction 195 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 29.634} +- equation: C2H2X2(338) + CH3COOHX(28) <=> C2H3X2(120) + CH3COOX(25) # Reaction 196 + rate-constant: {A: 2.379818e+19, b: -0.048, Ea: 34.48} +- equation: C2H2X2(338) + C2H4X(29) <=> C2H3X(88) + C2H3X2(120) # Reaction 197 + rate-constant: {A: 3.173091e+19, b: -0.048, Ea: 34.48} +- equation: C2H3X2(120) + C2H3X2(120) <=> C2H2X2(338) + C2H4X2(30) # Reaction 198 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 27.331} +- equation: COOHX(31) + C2H2X2(338) <=> HOCXO(35) + C2H3X2(120) # Reaction 199 + rate-constant: {A: 7.932728e+18, b: -0.048, Ea: 34.48} +- equation: CH2X(21) + C2H3X2(120) <=> CH3X(32) + C2H2X2(338) # Reaction 200 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 26.597} +- equation: OX(17) + C2H3X2(120) <=> HOX(33) + C2H2X2(338) # Reaction 201 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 33.697} +- equation: H2OX(43) + C2H2X2(338) <=> HOX(33) + C2H3X2(120) # Reaction 202 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: C.[Pt](84) + C2H2X2(338) <=> CH3X(32) + C2H3X2(120) # Reaction 203 + rate-constant: {A: 3.173091e+19, b: -0.048, Ea: 34.48} +- equation: CHOX2(110) + CH2X(21) <=> OX(17) + C2H3X2(120) # Reaction 204 + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: X(1) + C2H3X(88) <=> C2H3X2(120) # Reaction 205 + rate-constant: {A: 7.15e+20, b: 0.0, Ea: 0.717} +- equation: C2H3X2(120) + C2H4X(29) <=> C2H3X(88) + C2H4X2(30) # Reaction 206 + rate-constant: {A: 1.586546e+19, b: -0.048, Ea: 34.48} +- equation: HOX(33) + C2H2X2(338) <=> OX(17) + C2H3X2(120) # Reaction 207 + duplicate: true + rate-constant: {A: 2.78e+21, b: 0.101, Ea: 4.541} +- equation: CX(18) + C2H3X2(120) <=> CHX(20) + C2H2X2(338) # Reaction 208 + duplicate: true + rate-constant: {A: 7.425804e+21, b: 0.0, Ea: 8.663} +- equation: HCOX(22) + C2H2X2(338) <=> COX(19) + C2H3X2(120) # Reaction 209 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 15.071} +- equation: CH2X(21) + C2H2X2(338) <=> CHX(20) + C2H3X2(120) # Reaction 210 + duplicate: true + rate-constant: {A: 2.78e+21, b: 0.101, Ea: 4.541} +- equation: CH2X(21) + C2H2X2(338) <=> CHX(20) + C2H3X2(120) # Reaction 211 + duplicate: true + rate-constant: {A: 1.672e+22, b: 0.0, Ea: 21.797} +- equation: CH2X(21) + C2H3X2(120) <=> CH3X(32) + C2H2X2(338) # Reaction 212 + duplicate: true + rate-constant: {A: 7.425804e+21, b: 0.0, Ea: 11.019} +- equation: CH2X(21) + C2H3X2(120) <=> CHX(20) + C2H4X2(30) # Reaction 213 + duplicate: true + rate-constant: {A: 1.39e+21, b: 0.101, Ea: 4.541} +- equation: CH2X(21) + C2H3X2(120) <=> CHX(20) + C2H4X2(30) # Reaction 214 + duplicate: true + rate-constant: {A: 8.36e+21, b: 0.0, Ea: 20.391} +- equation: CH3OX(24) + C2H2X2(338) <=> HCOHX(23) + C2H3X2(120) # Reaction 215 + duplicate: true + rate-constant: {A: 1.485161e+22, b: 0.0, Ea: 12.117} +- equation: C2H3X2(120) + C2H3X2(120) <=> C2H2X2(338) + C2H4X2(30) # Reaction 216 + duplicate: true + rate-constant: {A: 7.425804e+21, b: 0.0, Ea: 11.164} diff --git a/test/rmgpy/test_data/yaml_writer_data/chemkin/chem37.yaml b/test/rmgpy/test_data/yaml_writer_data/chemkin/chem37.yaml new file mode 100644 index 00000000000..646f51379eb --- /dev/null +++ b/test/rmgpy/test_data/yaml_writer_data/chemkin/chem37.yaml @@ -0,0 +1,1220 @@ +generator: ck2yaml +input-files: [chem.inp, tran.dat] +cantera-version: 3.1.0 +date: Thu, 12 Feb 2026 17:20:54 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: + kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), + HO2(6), O2(7), H2O2(8), CH(9), CO(10), CH2(11), HCO(12), + CH2(S)(13), CH3(14), CH2O(15), CH4(16), CO2(17), CH2OH(18), + CH3O(19), CH3OH(20), C2H(21), C2H2(22), HCCO(23), C2H3(24), + CH2CO(25), C2H4(26), C2H5(27), H2O(28), C(29), HCCOH(30), + CH2CHO(31), CH3CHO(32), C3H8(33)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, + -1046.98, 2.96747] + - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, + -923.949, 5.87189] + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: GRI-Mech +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + transport: + model: gas + geometry: atom + well-depth: 136.501 + diameter: 3.33 + note: GRI-Mech +- name: He + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + transport: + model: gas + geometry: atom + well-depth: 10.2 + diameter: 2.576 + note: NOx2018 +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones + Parameters. This is the fallback method! Try improving transport + databases! +- name: ethane(1) + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [100.0, 954.51, 5000.0] + data: + - [3.78033462, -3.2426248e-03, 5.52380397e-05, -6.38580942e-08, + 2.28636966e-11, -1.16203409e+04, 5.21033695] + - [4.58983307, 0.0141507715, -4.75962003e-06, 8.60293917e-10, + -6.21716348e-14, -1.27217663e+04, -3.61740116] + transport: + model: gas + geometry: nonlinear + well-depth: 252.301 + diameter: 4.302 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: O(2) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, + 1.86626471e-22, 2.92302441e+04, 5.12616427] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, + 3.07921551e-15, 2.74791187e+04, -6.32199355] + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: GRI-Mech +- name: H2(3) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1959.07, 5000.0] + data: + - [3.43536393, 2.12711953e-04, -2.78628671e-07, 3.40270013e-10, + -7.76039045e-14, -1031.35983, -3.90841661] + - [2.78818509, 5.87615921e-04, 1.5902213e-07, -5.52762536e-11, + 4.3432812e-15, -596.155632, 0.112618494] + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: GRI-Mech +- name: H(4) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, + 1.86626471e-22, 2.54742178e+04, -0.444972899] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, + 3.07921551e-15, 2.37230923e+04, -11.8931307] + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: GRI-Mech +- name: OH(5) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1145.76, 5000.0] + data: + - [3.51456839, 2.92734292e-05, -5.32150598e-07, 1.01947521e-09, + -3.85939405e-13, 3414.25418, 2.10434756] + - [3.07193724, 6.04019839e-04, -1.3980593e-08, -2.13440813e-11, + 2.48061367e-15, 3579.38792, 4.57801469] + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: GRI-Mech +- name: HO2(6) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 932.15, 5000.0] + data: + - [4.04594488, -1.73464779e-03, 1.03766518e-05, -1.02202522e-08, + 3.34908581e-12, -986.754245, 4.63581294] + - [3.21023857, 3.67941991e-03, -1.27701572e-06, 2.18045259e-10, + -1.46337935e-14, -910.368497, 8.1829188] + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: GRI-Mech +- name: O2(7) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1074.55, 5000.0] + data: + - [3.53732243, -1.21571647e-03, 5.31620254e-06, -4.89446434e-09, + 1.45846258e-12, -1038.58849, 4.68368183] + - [3.15382081, 1.67804371e-03, -7.69974236e-07, 1.51275462e-10, + -1.08782414e-14, -1040.81728, 6.16755832] + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: GRI-Mech +- name: H2O2(8) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 908.87, 5000.0] + data: + - [3.73136061, 3.35067714e-03, 9.35045149e-06, -1.52101308e-08, + 6.41593098e-12, -1.77211709e+04, 5.4590992] + - [5.41578065, 2.61009268e-03, -4.39898683e-07, 4.91103613e-11, + -3.35202076e-15, -1.83029497e+04, -4.02244574] + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 + note: GRI-Mech +- name: CH(9) + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 926.51, 5000.0] + data: + - [4.11489227, -3.6116144e-04, -6.34699134e-06, 1.0588285e-08, + -4.57034328e-12, 7.5083855e+04, 1.61266477] + - [2.33970628, 1.75862638e-03, -8.02942959e-07, 1.40463687e-10, + -8.47548969e-15, 7.56507618e+04, 11.3255931] + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: GRI-Mech +- name: CO(10) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1571.64, 5000.0] + data: + - [3.56838006, -8.5212634e-04, 2.48917989e-06, -1.56331226e-09, + 3.13595852e-13, -1.42842549e+04, 3.57912151] + - [2.91306239, 1.64658456e-03, -6.8861821e-07, 1.21038081e-10, + -7.84023563e-15, -1.41808823e+04, 6.71048256] + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: GRI-Mech +- name: CH2(11) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1104.61, 5000.0] + data: + - [4.01192385, -1.54978476e-04, 3.26297763e-06, -2.40421771e-09, + 5.69496611e-13, 4.58676802e+04, 0.533200599] + - [3.14983376, 2.96674278e-03, -9.76055956e-07, 1.54115307e-10, + -9.50338343e-15, 4.60581391e+04, 4.77807727] + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech +- name: HCO(12) + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1565.71, 5000.0] + data: + - [4.35602505, -3.47091844e-03, 1.25665423e-05, -9.99500707e-09, + 2.2789219e-12, 3995.7703, 2.75110901] + - [4.61850071, 5.04480112e-03, -4.39252757e-06, 9.73307969e-10, + -7.07455829e-14, 2787.59278, -2.2286268] + transport: + model: gas + geometry: nonlinear + well-depth: 498.002 + diameter: 3.59 + note: GRI-Mech +- name: CH2(S)(13) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1442.37, 5000.0] + data: + - [4.10264237, -1.44067036e-03, 5.45065169e-06, -3.57998325e-09, + 7.56181002e-13, 5.04005786e+04, -0.411760728] + - [2.62650125, 3.94758901e-03, -1.49922047e-06, 2.54534597e-10, + -1.62952281e-14, 5.06917394e+04, 6.78363319] + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech +- name: CH3(14) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1337.63, 5000.0] + data: + - [3.91546761, 1.84154318e-03, 3.48741774e-06, -3.32747622e-09, + 8.49956934e-13, 1.62856394e+04, 0.351741472] + - [3.54145742, 4.76786844e-03, -1.82148431e-06, 3.28876598e-10, + -2.22545603e-14, 1.62239579e+04, 1.66035007] + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech +- name: CH2O(15) + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1402.28, 5000.0] + data: + - [4.3228972, -5.06328473e-03, 2.15155951e-05, -1.76521807e-08, + 4.31816316e-12, -1.42789565e+04, 2.39242073] + - [3.17992692, 9.55602674e-03, -6.27303581e-06, 1.33554981e-09, + -9.68413887e-14, -1.50752145e+04, 4.310906] + transport: + model: gas + geometry: nonlinear + well-depth: 498.002 + diameter: 3.59 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: CH4(16) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1084.12, 5000.0] + data: + - [4.20541633, -5.3555862e-03, 2.51123688e-05, -2.13763364e-08, + 5.97526027e-12, -1.01619434e+04, -0.921283218] + - [0.90825943, 0.0114540962, -4.57174412e-06, 8.29193029e-10, + -5.66316007e-14, -9719.97168, 13.9931301] + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: GRI-Mech +- name: CO2(17) + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 988.88, 5000.0] + data: + - [3.27861947, 2.74142452e-03, 7.16108738e-06, -1.08031902e-08, + 4.14301837e-12, -4.84703148e+04, 5.97933601] + - [4.54606397, 2.91918722e-03, -1.15486863e-06, 2.27661099e-10, + -1.70916113e-14, -4.89803462e+04, -1.43256811] + transport: + model: gas + geometry: linear + well-depth: 244.001 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: GRI-Mech +- name: CH2OH(18) + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 895.02, 5000.0] + data: + - [3.71173158, 1.9312552e-03, 2.1233439e-05, -3.03146919e-08, + 1.24872943e-11, -4007.45885, 7.29205125] + - [6.05634101, 3.02166398e-03, 1.72535781e-08, -6.96379836e-11, + 5.18305721e-15, -4890.52242, -6.34789026] + transport: + model: gas + geometry: nonlinear + well-depth: 417.002 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: CH3O(19) + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 916.88, 5000.0] + data: + - [4.0013584, -4.15684652e-03, 3.26354722e-05, -3.7111866e-08, + 1.35709435e-11, -6.1526064, 6.81371105] + - [4.01622143, 6.2681363e-03, -1.58068297e-06, 2.44607167e-10, + -1.70337706e-14, -449.804491, 4.33880987] + transport: + model: gas + geometry: nonlinear + well-depth: 417.002 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: CH3OH(20) + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 952.14, 5000.0] + data: + - [3.89496186, -7.71353177e-04, 2.64755154e-05, -2.9179362e-08, + 1.00834696e-11, -2.63358548e+04, 6.36475927] + - [3.13807836, 0.0103542063, -3.56957315e-06, 6.22286689e-10, + -4.27805556e-14, -2.65518956e+04, 8.0877776] + transport: + model: gas + geometry: nonlinear + well-depth: 481.802 + diameter: 3.626 + rotational-relaxation: 1.0 + note: GRI-Mech +- name: C2H(21) + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1076.57, 5000.0] + data: + - [3.03852588, 0.011544974, -2.13265852e-05, 1.81935082e-08, + -5.41599321e-12, 6.63980142e+04, 5.96677301] + - [4.00849089, 2.06810906e-03, 6.05272976e-08, -1.17714516e-10, + 1.29286839e-14, 6.65295062e+04, 2.7963513] + transport: + model: gas + geometry: linear + well-depth: 209.001 + diameter: 4.1 + rotational-relaxation: 2.5 + note: GRI-Mech +- name: C2H2(22) + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 888.63, 5000.0] + data: + - [3.03573895, 7.71249669e-03, 2.53452132e-06, -1.08127265e-08, + 5.50729325e-12, 2.58526447e+04, 4.54464265] + - [5.76206627, 2.37155039e-03, -1.49560503e-07, -2.19208164e-11, + 2.21824257e-15, 2.50944416e+04, -9.82620311] + transport: + model: gas + geometry: linear + well-depth: 209.001 + diameter: 4.1 + rotational-relaxation: 2.5 + note: GRI-Mech +- name: HCCO(23) + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 936.06, 5000.0] + data: + - [3.4564742, 0.0105728459, -7.35988754e-06, 7.97360102e-10, + 8.64536182e-13, 2.2595688e+04, 7.09495919] + - [5.99810075, 3.14480497e-03, -9.57807088e-07, 1.55622583e-10, + -1.04309541e-14, 2.19694663e+04, -5.8023368] + transport: + model: gas + geometry: nonlinear + well-depth: 150.001 + diameter: 2.5 + rotational-relaxation: 1.0 + note: GRI-Mech +- name: C2H3(24) + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 931.96, 5000.0] + data: + - [3.90670476, -4.06240187e-03, 3.86779713e-05, -4.62975954e-08, + 1.7290018e-11, 3.47971783e+04, 6.09789219] + - [5.44796766, 4.98355762e-03, -1.08820555e-06, 1.79836782e-10, + -1.45095844e-14, 3.38297738e+04, -4.87809437] + transport: + model: gas + geometry: nonlinear + well-depth: 209.001 + diameter: 4.1 + rotational-relaxation: 1.0 + note: GRI-Mech +- name: CH2CO(25) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.67, 5000.0] + data: + - [3.52748487, 7.08343168e-03, 9.17809986e-06, -1.64267601e-08, + 6.71175543e-12, -7123.94257, 5.74371829] + - [5.764874, 5.96572389e-03, -1.98494177e-06, 3.52762911e-10, + -2.51634772e-14, -7928.96904, -6.92134249] + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: C2H4(26) + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 940.45, 5000.0] + data: + - [3.97973264, -7.57545379e-03, 5.5296787e-05, -6.36214316e-08, + 2.31763871e-11, 5077.46136, 4.04626943] + - [5.20303125, 7.82435984e-03, -2.12679614e-06, 3.79681495e-10, + -2.94663143e-14, 3936.266, -6.62431874] + transport: + model: gas + geometry: nonlinear + well-depth: 280.801 + diameter: 3.971 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: C2H5(27) + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 900.31, 5000.0] + data: + - [3.82184856, -3.43376314e-03, 5.0926334e-05, -6.20220235e-08, + 2.37077381e-11, 1.30660124e+04, 7.61638915] + - [5.1561757, 9.4312837e-03, -1.81949426e-06, 2.21204013e-10, + -1.43488224e-14, 1.20640959e+04, -2.91080147] + transport: + model: gas + geometry: nonlinear + well-depth: 252.301 + diameter: 4.302 + rotational-relaxation: 1.5 + note: GRI-Mech +- name: H2O(28) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1130.23, 5000.0] + data: + - [4.05763524, -7.87929225e-04, 2.90875322e-06, -1.47516271e-09, + 2.12832915e-13, -3.02815866e+04, -0.311361934] + - [2.84325454, 2.75107882e-03, -7.81027793e-07, 1.07242789e-10, + -5.79385325e-15, -2.99586146e+04, 5.91039666] + transport: + model: gas + geometry: nonlinear + well-depth: 572.402 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + note: GRI-Mech +- name: C(29) + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, + 1.86626471e-22, 8.54745247e+04, 3.6597842] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, + 3.07921551e-15, 8.37233992e+04, -7.78837361] + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: GRI-Mech +- name: HCCOH(30) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1009.86, 5000.0] + data: + - [3.30409429, 0.0125024096, -3.79492701e-06, -4.46346789e-09, + 2.66329645e-12, 8782.03529, 7.19715805] + - [6.71244211, 5.14835255e-03, -2.00079613e-06, 3.78822062e-10, + -2.74093715e-14, 7780.24104, -10.8313032] + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: CH2CHO(31) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 914.22, 5000.0] + data: + - [3.34713045, 1.28810356e-03, 5.39955564e-05, -7.84100011e-08, + 3.24065242e-11, -2992.84324, 8.97316722] + - [11.7262067, -1.47378307e-03, 2.90753818e-06, -5.97029178e-10, + 3.70308341e-14, -5941.56, -38.447418] + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: CH3CHO(32) + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 984.2, 5000.0] + data: + - [3.70078172, 3.87924337e-04, 3.86925504e-05, -4.52442593e-08, + 1.58857257e-11, -2.1380908e+04, 9.135651] + - [4.58892312, 0.012889323, -4.9149908e-06, 9.26501375e-10, + -6.71005518e-14, -2.23360269e+04, 0.900912176] + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech +- name: C3H8(33) + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 986.58, 5000.0] + data: + - [3.05255379, 0.0125100867, 3.79381018e-05, -5.12015148e-08, + 1.87061921e-11, -1.44541763e+04, 10.0672893] + - [5.91321092, 0.0218761736, -8.17656139e-06, 1.4985343e-09, + -1.05990444e-13, -1.60388983e+04, -8.8658229] + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + +reactions: +- equation: O(2) + H2(3) <=> H(4) + OH(5) # Reaction 1 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6.26} +- equation: O(2) + HO2(6) <=> O2(7) + OH(5) # Reaction 2 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + H2O2(8) <=> OH(5) + HO2(6) # Reaction 3 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4.0} +- equation: O(2) + CH(9) <=> H(4) + CO(10) # Reaction 4 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH2(11) <=> H(4) + HCO(12) # Reaction 5 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH2(S)(13) <=> H2(3) + CO(10) # Reaction 6 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH2(S)(13) <=> H(4) + HCO(12) # Reaction 7 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH3(14) <=> H(4) + CH2O(15) # Reaction 8 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH4(16) <=> OH(5) + CH3(14) # Reaction 9 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8.6} +- equation: O(2) + HCO(12) <=> OH(5) + CO(10) # Reaction 10 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + HCO(12) <=> H(4) + CO2(17) # Reaction 11 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH2O(15) <=> OH(5) + HCO(12) # Reaction 12 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.54} +- equation: O(2) + CH2OH(18) <=> OH(5) + CH2O(15) # Reaction 13 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH3O(19) <=> OH(5) + CH2O(15) # Reaction 14 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH3OH(20) <=> OH(5) + CH2OH(18) # Reaction 15 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3.1} +- equation: O(2) + CH3OH(20) <=> OH(5) + CH3O(19) # Reaction 16 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5.0} +- equation: O(2) + C2H(21) <=> CO(10) + CH(9) # Reaction 17 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + C2H2(22) <=> H(4) + HCCO(23) # Reaction 18 + rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1.9} +- equation: O(2) + C2H2(22) <=> OH(5) + C2H(21) # Reaction 19 + rate-constant: {A: 4.6e+19, b: -1.41, Ea: 28.95} +- equation: O(2) + C2H2(22) <=> CO(10) + CH2(11) # Reaction 20 + rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1.9} +- equation: O(2) + C2H3(24) <=> H(4) + CH2CO(25) # Reaction 21 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + C2H4(26) <=> HCO(12) + CH3(14) # Reaction 22 + rate-constant: {A: 1.25e+07, b: 1.83, Ea: 0.22} +- equation: O(2) + C2H5(27) <=> CH2O(15) + CH3(14) # Reaction 23 + rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + ethane(1) <=> OH(5) + C2H5(27) # Reaction 24 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5.69} +- equation: O(2) + HCCO(23) <=> H(4) + CO(10) + CO(10) # Reaction 25 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: O(2) + CH2CO(25) <=> OH(5) + HCCO(23) # Reaction 26 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8.0} +- equation: O(2) + CH2CO(25) <=> CO2(17) + CH2(11) # Reaction 27 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1.35} +- equation: O2(7) + CO(10) <=> O(2) + CO2(17) # Reaction 28 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 47.8} +- equation: O2(7) + CH2O(15) <=> HO2(6) + HCO(12) # Reaction 29 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 40.0} +- equation: O2(7) + O2(7) + H(4) <=> O2(7) + HO2(6) # Reaction 30 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} +- equation: O2(7) + H(4) + H2O(28) <=> HO2(6) + H2O(28) # Reaction 31 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} +- equation: O2(7) + H(4) <=> O(2) + OH(5) # Reaction 32 + rate-constant: {A: 2.65e+16, b: -0.671, Ea: 17.041} +- equation: H(4) + H(4) + H2(3) <=> H2(3) + H2(3) # Reaction 33 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} +- equation: H(4) + H(4) + H2O(28) <=> H2(3) + H2O(28) # Reaction 34 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} +- equation: H(4) + H(4) + CO2(17) <=> H2(3) + CO2(17) # Reaction 35 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} +- equation: H(4) + HO2(6) <=> O(2) + H2O(28) # Reaction 36 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 0.671} +- equation: H(4) + HO2(6) <=> O2(7) + H2(3) # Reaction 37 + rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1.068} +- equation: H(4) + HO2(6) <=> OH(5) + OH(5) # Reaction 38 + rate-constant: {A: 8.4e+13, b: 0.0, Ea: 0.635} +- equation: H(4) + H2O2(8) <=> HO2(6) + H2(3) # Reaction 39 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5.2} +- equation: H(4) + H2O2(8) <=> OH(5) + H2O(28) # Reaction 40 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3.6} +- equation: H(4) + CH(9) <=> H2(3) + C(29) # Reaction 41 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2(S)(13) <=> H2(3) + CH(9) # Reaction 42 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + CH4(16) <=> H2(3) + CH3(14) # Reaction 43 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 10.84} +- equation: H(4) + HCO(12) <=> H2(3) + CO(10) # Reaction 44 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2O(15) <=> H2(3) + HCO(12) # Reaction 45 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2.742} +- equation: H(4) + CH2OH(18) <=> H2(3) + CH2O(15) # Reaction 46 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2OH(18) <=> OH(5) + CH3(14) # Reaction 47 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -0.284} +- equation: H(4) + CH2OH(18) <=> H2O(28) + CH2(S)(13) # Reaction 48 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 0.61} +- equation: H(4) + CH3O(19) <=> H(4) + CH2OH(18) # Reaction 49 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1.924} +- equation: H(4) + CH3O(19) <=> H2(3) + CH2O(15) # Reaction 50 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + CH3O(19) <=> OH(5) + CH3(14) # Reaction 51 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -0.11} +- equation: H(4) + CH3O(19) <=> H2O(28) + CH2(S)(13) # Reaction 52 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1.07} +- equation: H(4) + CH3OH(20) <=> H2(3) + CH2OH(18) # Reaction 53 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4.87} +- equation: H(4) + CH3OH(20) <=> H2(3) + CH3O(19) # Reaction 54 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4.87} +- equation: H(4) + C2H3(24) <=> H2(3) + C2H2(22) # Reaction 55 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + C2H4(26) <=> H2(3) + C2H3(24) # Reaction 56 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 12.24} +- equation: H(4) + C2H5(27) <=> H2(3) + C2H4(26) # Reaction 57 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: H(4) + ethane(1) <=> H2(3) + C2H5(27) # Reaction 58 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7.53} +- equation: H(4) + HCCO(23) <=> CO(10) + CH2(S)(13) # Reaction 59 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2CO(25) <=> H2(3) + HCCO(23) # Reaction 60 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8.0} +- equation: H(4) + CH2CO(25) <=> CO(10) + CH3(14) # Reaction 61 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.428} +- equation: H(4) + HCCOH(30) <=> H(4) + CH2CO(25) # Reaction 62 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + H2(3) <=> H(4) + H2O(28) # Reaction 63 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3.43} +- equation: OH(5) + OH(5) <=> O(2) + H2O(28) # Reaction 64 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2.11} +- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28) # Reaction 65 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -0.5} +- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28) # Reaction 66 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 17.33} +- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28) # Reaction 67 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.427} +- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28) # Reaction 68 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 29.41} +- equation: OH(5) + C(29) <=> H(4) + CO(10) # Reaction 69 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH(9) <=> H(4) + HCO(12) # Reaction 70 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH2(11) <=> H(4) + CH2O(15) # Reaction 71 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH2(11) <=> H2O(28) + CH(9) # Reaction 72 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3.0} +- equation: OH(5) + CH2(S)(13) <=> H(4) + CH2O(15) # Reaction 73 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(11) # Reaction 74 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5.42} +- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(S)(13) # Reaction 75 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1.417} +- equation: OH(5) + CH4(16) <=> H2O(28) + CH3(14) # Reaction 76 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3.12} +- equation: OH(5) + CO(10) <=> H(4) + CO2(17) # Reaction 77 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 0.07} +- equation: OH(5) + HCO(12) <=> H2O(28) + CO(10) # Reaction 78 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH2O(15) <=> H2O(28) + HCO(12) # Reaction 79 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -0.447} +- equation: OH(5) + CH2OH(18) <=> H2O(28) + CH2O(15) # Reaction 80 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH3O(19) <=> H2O(28) + CH2O(15) # Reaction 81 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH2OH(18) # Reaction 82 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -0.84} +- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH3O(19) # Reaction 83 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1.5} +- equation: OH(5) + C2H(21) <=> H(4) + HCCO(23) # Reaction 84 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + C2H2(22) <=> H(4) + CH2CO(25) # Reaction 85 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1.0} +- equation: OH(5) + C2H2(22) <=> H(4) + HCCOH(30) # Reaction 86 + rate-constant: {A: 5.04e+05, b: 2.3, Ea: 13.5} +- equation: OH(5) + C2H2(22) <=> H2O(28) + C2H(21) # Reaction 87 + rate-constant: {A: 3.37e+07, b: 2.0, Ea: 14.0} +- equation: OH(5) + C2H2(22) <=> CO(10) + CH3(14) # Reaction 88 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2.0} +- equation: OH(5) + C2H3(24) <=> H2O(28) + C2H2(22) # Reaction 89 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} +- equation: OH(5) + C2H4(26) <=> H2O(28) + C2H3(24) # Reaction 90 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2.5} +- equation: OH(5) + ethane(1) <=> H2O(28) + C2H5(27) # Reaction 91 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 0.87} +- equation: OH(5) + CH2CO(25) <=> H2O(28) + HCCO(23) # Reaction 92 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2.0} +- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8) # Reaction 93 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1.63} +- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8) # Reaction 94 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 12.0} +- equation: HO2(6) + CH2(11) <=> OH(5) + CH2O(15) # Reaction 95 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: HO2(6) + CH3(14) <=> O2(7) + CH4(16) # Reaction 96 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} +- equation: HO2(6) + CH3(14) <=> OH(5) + CH3O(19) # Reaction 97 + rate-constant: {A: 3.78e+13, b: 0.0, Ea: 0.0} +- equation: HO2(6) + CO(10) <=> OH(5) + CO2(17) # Reaction 98 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 23.6} +- equation: HO2(6) + CH2O(15) <=> H2O2(8) + HCO(12) # Reaction 99 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 12.0} +- equation: O2(7) + C(29) <=> O(2) + CO(10) # Reaction 100 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 0.576} +- equation: C(29) + CH2(11) <=> H(4) + C2H(21) # Reaction 101 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: C(29) + CH3(14) <=> H(4) + C2H2(22) # Reaction 102 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: O2(7) + CH(9) <=> O(2) + HCO(12) # Reaction 103 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} +- equation: H2(3) + CH(9) <=> H(4) + CH2(11) # Reaction 104 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3.11} +- equation: H2O(28) + CH(9) <=> H(4) + CH2O(15) # Reaction 105 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -0.755} +- equation: CH(9) + CH2(11) <=> H(4) + C2H2(22) # Reaction 106 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH(9) + CH3(14) <=> H(4) + C2H3(24) # Reaction 107 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH(9) + CH4(16) <=> H(4) + C2H4(26) # Reaction 108 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CO2(17) + CH(9) <=> CO(10) + HCO(12) # Reaction 109 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 15.792} +- equation: CH(9) + CH2O(15) <=> H(4) + CH2CO(25) # Reaction 110 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -0.515} +- equation: CH(9) + HCCO(23) <=> CO(10) + C2H2(22) # Reaction 111 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: O2(7) + CH2(11) => H(4) + OH(5) + CO(10) # Reaction 112 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5} +- equation: H2(3) + CH2(11) <=> H(4) + CH3(14) # Reaction 113 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7.23} +- equation: CH2(11) + CH2(11) <=> H2(3) + C2H2(22) # Reaction 114 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 11.944} +- equation: CH2(11) + CH3(14) <=> H(4) + C2H4(26) # Reaction 115 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(11) + CH4(16) <=> CH3(14) + CH3(14) # Reaction 116 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8.27} +- equation: CH2(11) + HCCO(23) <=> CO(10) + C2H3(24) # Reaction 117 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: O2(7) + CH2(S)(13) <=> H(4) + OH(5) + CO(10) # Reaction 118 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} +- equation: O2(7) + CH2(S)(13) <=> H2O(28) + CO(10) # Reaction 119 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: H2(3) + CH2(S)(13) <=> H(4) + CH3(14) # Reaction 120 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} +- equation: H2O(28) + CH2(S)(13) <=> H2O(28) + CH2(11) # Reaction 121 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + CH3(14) <=> H(4) + C2H4(26) # Reaction 122 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -0.57} +- equation: CH2(S)(13) + CH4(16) <=> CH3(14) + CH3(14) # Reaction 123 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -0.57} +- equation: CO(10) + CH2(S)(13) <=> CO(10) + CH2(11) # Reaction 124 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: CO2(17) + CH2(S)(13) <=> CO2(17) + CH2(11) # Reaction 125 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} +- equation: CO2(17) + CH2(S)(13) <=> CO(10) + CH2O(15) # Reaction 126 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2(S)(13) + ethane(1) <=> CH3(14) + C2H5(27) # Reaction 127 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -0.55} +- equation: O2(7) + CH3(14) <=> O(2) + CH3O(19) # Reaction 128 + rate-constant: {A: 3.56e+13, b: 0.0, Ea: 30.48} +- equation: O2(7) + CH3(14) <=> OH(5) + CH2O(15) # Reaction 129 + rate-constant: {A: 2.31e+12, b: 0.0, Ea: 20.315} +- equation: H2O2(8) + CH3(14) <=> HO2(6) + CH4(16) # Reaction 130 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5.18} +- equation: CH3(14) + CH3(14) <=> H(4) + C2H5(27) # Reaction 131 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 10.6} +- equation: HCO(12) + CH3(14) <=> CO(10) + CH4(16) # Reaction 132 + rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} +- equation: CH2O(15) + CH3(14) <=> HCO(12) + CH4(16) # Reaction 133 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5.86} +- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16) # Reaction 134 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9.94} +- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16) # Reaction 135 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9.94} +- equation: CH3(14) + C2H4(26) <=> CH4(16) + C2H3(24) # Reaction 136 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9.2} +- equation: CH3(14) + ethane(1) <=> CH4(16) + C2H5(27) # Reaction 137 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 10.45} +- equation: H2O(28) + HCO(12) <=> H(4) + H2O(28) + CO(10) # Reaction 138 + rate-constant: {A: 1.5e+18, b: -1.0, Ea: 17.0} +- equation: O2(7) + HCO(12) <=> HO2(6) + CO(10) # Reaction 139 + rate-constant: {A: 1.345e+13, b: 0.0, Ea: 0.4} +- equation: O2(7) + CH2OH(18) <=> HO2(6) + CH2O(15) # Reaction 140 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.9} +- equation: O2(7) + CH3O(19) <=> HO2(6) + CH2O(15) # Reaction 141 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3.53} +- equation: O2(7) + C2H(21) <=> CO(10) + HCO(12) # Reaction 142 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -0.755} +- equation: H2(3) + C2H(21) <=> H(4) + C2H2(22) # Reaction 143 + rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1.993} +- equation: O2(7) + C2H3(24) <=> HCO(12) + CH2O(15) # Reaction 144 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1.015} +- equation: O2(7) + C2H5(27) <=> HO2(6) + C2H4(26) # Reaction 145 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3.875} +- equation: O2(7) + HCCO(23) <=> OH(5) + CO(10) + CO(10) # Reaction 146 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.854} +- equation: HCCO(23) + HCCO(23) <=> CO(10) + CO(10) + C2H2(22) # Reaction 147 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + CH3(14) => H(4) + H2(3) + CO(10) # Reaction 148 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + C2H4(26) <=> H(4) + CH2CHO(31) # Reaction 149 + rate-constant: {A: 6.7e+06, b: 1.83, Ea: 0.22} +- equation: O(2) + C2H5(27) <=> H(4) + CH3CHO(32) # Reaction 150 + rate-constant: {A: 1.096e+14, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH3(14) => H2(3) + CH2O(15) # Reaction 151 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1.755} +- equation: O2(7) + CH2(11) => H(4) + H(4) + CO2(17) # Reaction 152 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1.5} +- equation: O2(7) + CH2(11) <=> O(2) + CH2O(15) # Reaction 153 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.5} +- equation: CH2(11) + CH2(11) => H(4) + H(4) + C2H2(22) # Reaction 154 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 10.989} +- equation: H2O(28) + CH2(S)(13) => H2(3) + CH2O(15) # Reaction 155 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -0.935} +- equation: O2(7) + C2H3(24) <=> O(2) + CH2CHO(31) # Reaction 156 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 0.011} +- equation: O2(7) + C2H3(24) <=> HO2(6) + C2H2(22) # Reaction 157 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -0.384} +- equation: O(2) + CH3CHO(32) <=> OH(5) + CH2CHO(31) # Reaction 158 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808} +- equation: O(2) + CH3CHO(32) => OH(5) + CO(10) + CH3(14) # Reaction 159 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808} +- equation: O2(7) + CH3CHO(32) => HO2(6) + CO(10) + CH3(14) # Reaction 160 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 39.15} +- equation: H(4) + CH3CHO(32) <=> H2(3) + CH2CHO(31) # Reaction 161 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405} +- equation: H(4) + CH3CHO(32) => H2(3) + CO(10) + CH3(14) # Reaction 162 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405} +- equation: OH(5) + CH3CHO(32) => H2O(28) + CO(10) + CH3(14) # Reaction 163 + rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1.113} +- equation: HO2(6) + CH3CHO(32) => H2O2(8) + CO(10) + CH3(14) # Reaction 164 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 11.923} +- equation: CH3(14) + CH3CHO(32) => CO(10) + CH3(14) + CH4(16) # Reaction 165 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5.92} +- equation: O(2) + CH2CHO(31) => H(4) + CO2(17) + CH2(11) # Reaction 166 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} +- equation: O2(7) + CH2CHO(31) => OH(5) + CO(10) + CH2O(15) # Reaction 167 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} +- equation: O2(7) + CH2CHO(31) => OH(5) + HCO(12) + HCO(12) # Reaction 168 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2CHO(31) <=> HCO(12) + CH3(14) # Reaction 169 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2CHO(31) <=> H2(3) + CH2CO(25) # Reaction 170 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH2CHO(31) <=> H2O(28) + CH2CO(25) # Reaction 171 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: OH(5) + CH2CHO(31) <=> HCO(12) + CH2OH(18) # Reaction 172 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} +- equation: O(2) + O(2) + M <=> O2(7) + M # Reaction 173 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {CH4(16): 2.0, H2(3): 2.4, CO2(17): 3.6, H2O(28): 15.4, + ethane(1): 3.0, Ar: 0.83} +- equation: O(2) + H(4) + M <=> OH(5) + M # Reaction 174 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {CH4(16): 2.0, H2(3): 2.0, CO2(17): 2.0, H2O(28): 6.0, + ethane(1): 3.0, Ar: 0.7} +- equation: O2(7) + H(4) + M <=> HO2(6) + M # Reaction 175 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {CO2(17): 1.5, N2: 0.0, ethane(1): 1.5, O2(7): 0.0, + H2O(28): 0.0, Ar: 0.0} +- equation: H(4) + H(4) + M <=> H2(3) + M # Reaction 176 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {CH4(16): 2.0, H2(3): 0.0, CO2(17): 0.0, H2O(28): 0.0, + ethane(1): 3.0, Ar: 0.63} +- equation: H(4) + OH(5) + M <=> H2O(28) + M # Reaction 177 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {H2O(28): 3.65, Ar: 0.38, ethane(1): 3.0, CH4(16): 2.0, + H2(3): 0.73} +- equation: HCO(12) + M <=> H(4) + CO(10) + M # Reaction 178 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 17.0} + efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): + 0.0, H2(3): 2.0} +- equation: O(2) + CO(10) (+M) <=> CO2(17) (+M) # Reaction 179 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3.0} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2.385} + efficiencies: {CH4(16): 2.0, H2(3): 2.0, CO2(17): 3.5, H2O(28): 6.0, + ethane(1): 3.0, O2(7): 6.0, Ar: 0.5} +- equation: H(4) + CH2(11) (+M) <=> CH3(14) (+M) # Reaction 180 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1.6} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5840.0, T2: 8550.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + CH3(14) (+M) <=> CH4(16) (+M) # Reaction 181 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2.44} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 0.536} + Troe: {A: 0.783, T3: 74.0, T1: 2940.0, T2: 6960.0} + efficiencies: {CO2(17): 2.0, CH4(16): 3.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + HCO(12) (+M) <=> CH2O(15) (+M) # Reaction 182 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 0.425} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -0.26} + Troe: {A: 0.7824, T3: 271.0, T1: 2760.0, T2: 6570.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + CH2O(15) (+M) <=> CH2OH(18) (+M) # Reaction 183 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6.53} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3.6} + Troe: {A: 0.7187, T3: 103.0, T1: 1290.0, T2: 4160.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0} +- equation: H(4) + CH2O(15) (+M) <=> CH3O(19) (+M) # Reaction 184 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5.56} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2.6} + Troe: {A: 0.758, T3: 94.0, T1: 1560.0, T2: 4200.0} + efficiencies: {H2(3): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): + 6.0, CH4(16): 2.0} +- equation: H(4) + CH2OH(18) (+M) <=> CH3OH(20) (+M) # Reaction 185 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5.08} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 0.086} + Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0} +- equation: H(4) + CH3O(19) (+M) <=> CH3OH(20) (+M) # Reaction 186 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 14.08} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 0.05} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0} +- equation: H(4) + C2H(21) (+M) <=> C2H2(22) (+M) # Reaction 187 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1.9} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1320.0, T2: 5570.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + C2H2(22) (+M) <=> C2H3(24) (+M) # Reaction 188 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7.22} + high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2.4} + Troe: {A: 0.7507, T3: 98.5, T1: 1300.0, T2: 4170.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2O(28): + 6.0, H2(3): 2.0, Ar: 0.7} +- equation: H(4) + C2H3(24) (+M) <=> C2H4(26) (+M) # Reaction 189 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3.32} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 0.28} + Troe: {A: 0.782, T3: 208.0, T1: 2660.0, T2: 6100.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + C2H4(26) (+M) <=> C2H5(27) (+M) # Reaction 190 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6.97} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1.82} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4370.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + C2H5(27) (+M) <=> ethane(1) (+M) # Reaction 191 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6.685} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1.58} + Troe: {A: 0.8422, T3: 125.0, T1: 2220.0, T2: 6880.0} + efficiencies: {Ar: 0.7, CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, + H2(3): 2.0, H2O(28): 6.0} +- equation: H2(3) + CO(10) (+M) <=> CH2O(15) (+M) # Reaction 192 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84.35} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79.6} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: OH(5) + OH(5) (+M) <=> H2O2(8) (+M) # Reaction 193 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1.7} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1760.0, T2: 5180.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: OH(5) + CH3(14) (+M) <=> CH3OH(20) (+M) # Reaction 194 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3.14} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1.33} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6390.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0} +- equation: CO(10) + CH(9) (+M) <=> HCCO(23) (+M) # Reaction 195 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1.936} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1650.0, T2: 5070.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2O(28): + 6.0, H2(3): 2.0, Ar: 0.7} +- equation: CO(10) + CH2(11) (+M) <=> CH2CO(25) (+M) # Reaction 196 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7.095} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4.51} + Troe: {A: 0.5907, T3: 275.0, T1: 1230.0, T2: 5180.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H2O(28) + CH2(S)(13) (+M) <=> CH3OH(20) (+M) # Reaction 197 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5.04} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1.145} + Troe: {A: 0.6027, T3: 208.0, T1: 3920.0, T2: 1.02e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0} +- equation: CH3(14) + CH3(14) (+M) <=> ethane(1) (+M) # Reaction 198 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2.762} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 0.654} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 1.0e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, Ar: 0.7, H2O(28): 6.0} +- equation: C2H4(26) (+M) <=> H2(3) + C2H2(22) (+M) # Reaction 199 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 97.8} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 86.77} + Troe: {A: 0.7345, T3: 180.0, T1: 1040.0, T2: 5420.0} + efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): + 6.0, H2(3): 2.0, Ar: 0.7} +- equation: H2(3) + CH(9) (+M) <=> CH3(14) (+M) # Reaction 200 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 0.59} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -0.37} + Troe: {A: 0.578, T3: 122.0, T1: 2540.0, T2: 9360.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: H(4) + CH2CO(25) (+M) <=> CH2CHO(31) (+M) # Reaction 201 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3.854} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1.755} + Troe: {A: 0.465, T3: 201.0, T1: 1770.0, T2: 5330.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): + 2.0, H2O(28): 6.0, Ar: 0.7} +- equation: CH3(14) + C2H5(27) (+M) <=> C3H8(33) (+M) # Reaction 202 + type: falloff + low-P-rate-constant: {A: 2.71e+74, b: -16.82, Ea: 13.065} + high-P-rate-constant: {A: 9.43e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.1527, T3: 291.0, T1: 2740.0, T2: 7750.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2O(28): + 6.0, H2(3): 2.0, Ar: 0.7} +- equation: H(4) + HO2(6) <=> H2O2(8) # Reaction 203 + rate-constant: {A: 5.25069e+09, b: 1.273, Ea: 0.0} +- equation: H(4) + CH(9) <=> CH2(S)(13) # Reaction 204 + rate-constant: {A: 5.37e+13, b: 0.154, Ea: 0.0} +- equation: H(4) + HCCO(23) <=> CH2CO(25) # Reaction 205 + rate-constant: {A: 1.1386e+13, b: 0.309, Ea: 0.0} +- equation: OH(5) + C2H(21) <=> HCCOH(30) # Reaction 206 + rate-constant: {A: 7.7e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + HCCO(23) <=> HCCOH(30) # Reaction 207 + rate-constant: {A: 2.80515e+12, b: 0.315, Ea: 0.0} +- equation: HCO(12) + CH3(14) <=> CH3CHO(32) # Reaction 208 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} +- equation: H(4) + CH2CHO(31) <=> CH3CHO(32) # Reaction 209 + rate-constant: {A: 7.82867e+13, b: 0.063, Ea: 0.0} +- equation: CH(9) + CH(9) <=> C2H2(22) # Reaction 210 + rate-constant: {A: 9.9813e+10, b: 0.611, Ea: 0.0} diff --git a/test/rmgpy/test_data/yaml_writer_data/chemkin/chem37_annotated.yaml b/test/rmgpy/test_data/yaml_writer_data/chemkin/chem37_annotated.yaml new file mode 100644 index 00000000000..ab0f6d37335 --- /dev/null +++ b/test/rmgpy/test_data/yaml_writer_data/chemkin/chem37_annotated.yaml @@ -0,0 +1,2148 @@ +generator: ck2yaml +input-files: [chem_annotated.inp, tran.dat] +cantera-version: 2.6.0 +date: Fri, 06 Feb 2026 13:36:15 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: kcal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [H, D, T, C, Ci, O, Oi, N, Ne, Ar, He, Si, S, F, Cl, Br, I, + X] + species: [N2, Ar, He, Ne, ethane(1), O(2), H2(3), H(4), OH(5), HO2(6), + O2(7), H2O2(8), CH(9), CO(10), CH2(11), HCO(12), CH2(S)(13), CH3(14), + CH2O(15), CH4(16), CO2(17), CH2OH(18), CH3O(19), CH3OH(20), C2H(21), + C2H2(22), HCCO(23), C2H3(24), CH2CO(25), C2H4(26), C2H5(27), H2O(28), + C(29), HCCOH(30), CH2CHO(31), CH3CHO(32), C3H8(33)] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +elements: +- symbol: Ci + atomic-weight: 13.003 +- symbol: D + atomic-weight: 2.014 +- symbol: Oi + atomic-weight: 17.999 +- symbol: T + atomic-weight: 3.016 +- symbol: X + atomic-weight: 195.083 + +species: +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53101, -1.23661e-04, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, + 2.96747] + - [2.95258, 1.3969e-03, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, + 5.87189] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: GRI-Mech + note: N2 +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 136.501 + diameter: 3.33 + note: GRI-Mech + note: Ar +- name: He + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 10.2 + diameter: 2.576 + note: NOx2018 + note: He +- name: Ne + composition: {Ne: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 148.6 + diameter: 3.758 + note: Epsilon & sigma estimated with fixed Lennard Jones Parameters. + This is the fallback method! Try improving transport databases! + note: Ne +- name: ethane(1) + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [100.0, 954.51, 5000.0] + data: + - [3.78033462, -3.2426248e-03, 5.52380397e-05, -6.38580942e-08, 2.28636966e-11, + -1.16203409e+04, 5.21033695] + - [4.58983307, 0.0141507715, -4.75962003e-06, 8.60293917e-10, -6.21716348e-14, + -1.27217663e+04, -3.61740116] + note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)' + transport: + model: gas + geometry: nonlinear + well-depth: 252.301 + diameter: 4.302 + rotational-relaxation: 1.5 + note: GRI-Mech + note: ethane(1) +- name: O(2) + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.92302441e+04, 5.12616427] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.74791187e+04, -6.32199355] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 80.0 + diameter: 2.75 + note: GRI-Mech + note: O(2) +- name: H2(3) + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1959.07, 5000.0] + data: + - [3.43536393, 2.12711953e-04, -2.78628671e-07, 3.40270013e-10, -7.76039045e-14, + -1031.35983, -3.90841661] + - [2.78818509, 5.87615921e-04, 1.5902213e-07, -5.52762536e-11, 4.3432812e-15, + -596.155632, 0.112618494] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 38.0 + diameter: 2.92 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: GRI-Mech + note: H2(3) +- name: H(4) + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 2.54742178e+04, -0.444972899] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 2.37230923e+04, -11.8931307] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 145.0 + diameter: 2.05 + note: GRI-Mech + note: H(4) +- name: OH(5) + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1145.76, 5000.0] + data: + - [3.51456839, 2.92734292e-05, -5.32150598e-07, 1.01947521e-09, -3.85939405e-13, + 3414.25418, 2.10434756] + - [3.07193724, 6.04019839e-04, -1.3980593e-08, -2.13440813e-11, 2.48061367e-15, + 3579.38792, 4.57801469] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: GRI-Mech + note: OH(5) +- name: HO2(6) + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 932.15, 5000.0] + data: + - [4.04594488, -1.73464779e-03, 1.03766518e-05, -1.02202522e-08, 3.34908581e-12, + -986.754245, 4.63581294] + - [3.21023857, 3.67941991e-03, -1.27701572e-06, 2.18045259e-10, -1.46337935e-14, + -910.368497, 8.1829188] + note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + + radical(HOOJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 1.0 + note: GRI-Mech + note: HO2(6) +- name: O2(7) + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1074.55, 5000.0] + data: + - [3.53732243, -1.21571647e-03, 5.31620254e-06, -4.89446434e-09, 1.45846258e-12, + -1038.58849, 4.68368183] + - [3.15382081, 1.67804371e-03, -7.69974236e-07, 1.51275462e-10, -1.08782414e-14, + -1040.81728, 6.16755832] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: GRI-Mech + note: O2(7) +- name: H2O2(8) + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 908.87, 5000.0] + data: + - [3.73136061, 3.35067714e-03, 9.35045149e-06, -1.52101308e-08, 6.41593098e-12, + -1.77211709e+04, 5.4590992] + - [5.41578065, 2.61009268e-03, -4.39898683e-07, 4.91103613e-11, -3.35202076e-15, + -1.83029497e+04, -4.02244574] + note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)' + transport: + model: gas + geometry: nonlinear + well-depth: 107.4 + diameter: 3.458 + rotational-relaxation: 3.8 + note: GRI-Mech + note: H2O2(8) +- name: CH(9) + composition: {C: 1, H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 926.51, 5000.0] + data: + - [4.11489227, -3.6116144e-04, -6.34699134e-06, 1.0588285e-08, -4.57034328e-12, + 7.5083855e+04, 1.61266477] + - [2.33970628, 1.75862638e-03, -8.02942959e-07, 1.40463687e-10, -8.47548969e-15, + 7.56507618e+04, 11.3255931] + note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)' + transport: + model: gas + geometry: linear + well-depth: 80.0 + diameter: 2.75 + note: GRI-Mech + note: CH(9) +- name: CO(10) + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1571.64, 5000.0] + data: + - [3.56838006, -8.5212634e-04, 2.48917989e-06, -1.56331226e-09, 3.13595852e-13, + -1.42842549e+04, 3.57912151] + - [2.91306239, 1.64658456e-03, -6.8861821e-07, 1.21038081e-10, -7.84023563e-15, + -1.41808823e+04, 6.71048256] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: linear + well-depth: 98.1 + diameter: 3.65 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: GRI-Mech + note: CO(10) +- name: CH2(11) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1104.61, 5000.0] + data: + - [4.01192385, -1.54978476e-04, 3.26297763e-06, -2.40421771e-09, 5.69496611e-13, + 4.58676802e+04, 0.533200599] + - [3.14983376, 2.96674278e-03, -9.76055956e-07, 1.54115307e-10, -9.50338343e-15, + 4.60581391e+04, 4.77807727] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech + note: CH2(11) +- name: HCO(12) + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1565.71, 5000.0] + data: + - [4.35602505, -3.47091844e-03, 1.25665423e-05, -9.99500707e-09, 2.2789219e-12, + 3995.7703, 2.75110901] + - [4.61850071, 5.04480112e-03, -4.39252757e-06, 9.73307969e-10, -7.07455829e-14, + 2787.59278, -2.2286268] + note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)' + transport: + model: gas + geometry: nonlinear + well-depth: 498.002 + diameter: 3.59 + note: GRI-Mech + note: HCO(12) +- name: CH2(S)(13) + composition: {C: 1, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1442.37, 5000.0] + data: + - [4.10264237, -1.44067036e-03, 5.45065169e-06, -3.57998325e-09, 7.56181002e-13, + 5.04005786e+04, -0.411760728] + - [2.62650125, 3.94758901e-03, -1.49922047e-06, 2.54534597e-10, -1.62952281e-14, + 5.06917394e+04, 6.78363319] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech + note: CH2(S)(13) +- name: CH3(14) + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1337.63, 5000.0] + data: + - [3.91546761, 1.84154318e-03, 3.48741774e-06, -3.32747622e-09, 8.49956934e-13, + 1.62856394e+04, 0.351741472] + - [3.54145742, 4.76786844e-03, -1.82148431e-06, 3.28876598e-10, -2.22545603e-14, + 1.62239579e+04, 1.66035007] + note: 'Thermo library: primaryThermoLibrary + radical(CH3)' + transport: + model: gas + geometry: nonlinear + well-depth: 144.001 + diameter: 3.8 + note: GRI-Mech + note: CH3(14) +- name: CH2O(15) + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1402.28, 5000.0] + data: + - [4.3228972, -5.06328473e-03, 2.15155951e-05, -1.76521807e-08, 4.31816316e-12, + -1.42789565e+04, 2.39242073] + - [3.17992692, 9.55602674e-03, -6.27303581e-06, 1.33554981e-09, -9.68413887e-14, + -1.50752145e+04, 4.310906] + note: 'Thermo group additivity estimation: group(Cds-OdHH)' + transport: + model: gas + geometry: nonlinear + well-depth: 498.002 + diameter: 3.59 + rotational-relaxation: 2.0 + note: GRI-Mech + note: CH2O(15) +- name: CH4(16) + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1084.12, 5000.0] + data: + - [4.20541633, -5.3555862e-03, 2.51123688e-05, -2.13763364e-08, 5.97526027e-12, + -1.01619434e+04, -0.921283218] + - [0.90825943, 0.0114540962, -4.57174412e-06, 8.29193029e-10, -5.66316007e-14, + -9719.97168, 13.9931301] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: GRI-Mech + note: CH4(16) +- name: CO2(17) + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 988.88, 5000.0] + data: + - [3.27861947, 2.74142452e-03, 7.16108738e-06, -1.08031902e-08, 4.14301837e-12, + -4.84703148e+04, 5.97933601] + - [4.54606397, 2.91918722e-03, -1.15486863e-06, 2.27661099e-10, -1.70916113e-14, + -4.89803462e+04, -1.43256811] + note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd) + + group(Cdd-OdOd)' + transport: + model: gas + geometry: linear + well-depth: 244.001 + diameter: 3.763 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: GRI-Mech + note: CO2(17) +- name: CH2OH(18) + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 895.02, 5000.0] + data: + - [3.71173158, 1.9312552e-03, 2.1233439e-05, -3.03146919e-08, 1.24872943e-11, + -4007.45885, 7.29205125] + - [6.05634101, 3.02166398e-03, 1.72535781e-08, -6.96379836e-11, 5.18305721e-15, + -4890.52242, -6.34789026] + note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) + + radical(CsJOH)' + transport: + model: gas + geometry: nonlinear + well-depth: 417.002 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: GRI-Mech + note: CH2OH(18) +- name: CH3O(19) + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 916.88, 5000.0] + data: + - [4.0013584, -4.15684652e-03, 3.26354722e-05, -3.7111866e-08, 1.35709435e-11, + -6.1526064, 6.81371105] + - [4.01622143, 6.2681363e-03, -1.58068297e-06, 2.44607167e-10, -1.70337706e-14, + -449.804491, 4.33880987] + note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) + + radical(H3COJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 417.002 + diameter: 3.69 + dipole: 1.7 + rotational-relaxation: 2.0 + note: GRI-Mech + note: CH3O(19) +- name: CH3OH(20) + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 952.14, 5000.0] + data: + - [3.89496186, -7.71353177e-04, 2.64755154e-05, -2.9179362e-08, 1.00834696e-11, + -2.63358548e+04, 6.36475927] + - [3.13807836, 0.0103542063, -3.56957315e-06, 6.22286689e-10, -4.27805556e-14, + -2.65518956e+04, 8.0877776] + note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)' + transport: + model: gas + geometry: nonlinear + well-depth: 481.802 + diameter: 3.626 + rotational-relaxation: 1.0 + note: GRI-Mech + note: CH3OH(20) +- name: C2H(21) + composition: {C: 2, H: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1076.57, 5000.0] + data: + - [3.03852588, 0.011544974, -2.13265852e-05, 1.81935082e-08, -5.41599321e-12, + 6.63980142e+04, 5.96677301] + - [4.00849089, 2.06810906e-03, 6.05272976e-08, -1.17714516e-10, 1.29286839e-14, + 6.65295062e+04, 2.7963513] + note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + + radical(Acetyl)' + transport: + model: gas + geometry: linear + well-depth: 209.001 + diameter: 4.1 + rotational-relaxation: 2.5 + note: GRI-Mech + note: C2H(21) +- name: C2H2(22) + composition: {C: 2, H: 2} + thermo: + model: NASA7 + temperature-ranges: [100.0, 888.63, 5000.0] + data: + - [3.03573895, 7.71249669e-03, 2.53452132e-06, -1.08127265e-08, 5.50729325e-12, + 2.58526447e+04, 4.54464265] + - [5.76206627, 2.37155039e-03, -1.49560503e-07, -2.19208164e-11, 2.21824257e-15, + 2.50944416e+04, -9.82620311] + note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)' + transport: + model: gas + geometry: linear + well-depth: 209.001 + diameter: 4.1 + rotational-relaxation: 2.5 + note: GRI-Mech + note: C2H2(22) +- name: HCCO(23) + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 936.06, 5000.0] + data: + - [3.4564742, 0.0105728459, -7.35988754e-06, 7.97360102e-10, 8.64536182e-13, + 2.2595688e+04, 7.09495919] + - [5.99810075, 3.14480497e-03, -9.57807088e-07, 1.55622583e-10, -1.04309541e-14, + 2.19694663e+04, -5.8023368] + note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH) + + missing(Cdd-CdO2d) + radical(Cds_P)' + transport: + model: gas + geometry: nonlinear + well-depth: 150.001 + diameter: 2.5 + rotational-relaxation: 1.0 + note: GRI-Mech + note: HCCO(23) +- name: C2H3(24) + composition: {C: 2, H: 3} + thermo: + model: NASA7 + temperature-ranges: [100.0, 931.96, 5000.0] + data: + - [3.90670476, -4.06240187e-03, 3.86779713e-05, -4.62975954e-08, 1.7290018e-11, + 3.47971783e+04, 6.09789219] + - [5.44796766, 4.98355762e-03, -1.08820555e-06, 1.79836782e-10, -1.45095844e-14, + 3.38297738e+04, -4.87809437] + note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + + radical(Cds_P)' + transport: + model: gas + geometry: nonlinear + well-depth: 209.001 + diameter: 4.1 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C2H3(24) +- name: CH2CO(25) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 956.67, 5000.0] + data: + - [3.52748487, 7.08343168e-03, 9.17809986e-06, -1.64267601e-08, 6.71175543e-12, + -7123.94257, 5.74371829] + - [5.764874, 5.96572389e-03, -1.98494177e-06, 3.52762911e-10, -2.51634772e-14, + -7928.96904, -6.92134249] + note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH) + + missing(Cdd-CdO2d)' + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech + note: CH2CO(25) +- name: C2H4(26) + composition: {C: 2, H: 4} + thermo: + model: NASA7 + temperature-ranges: [100.0, 940.45, 5000.0] + data: + - [3.97973264, -7.57545379e-03, 5.5296787e-05, -6.36214316e-08, 2.31763871e-11, + 5077.46136, 4.04626943] + - [5.20303125, 7.82435984e-03, -2.12679614e-06, 3.79681495e-10, -2.94663143e-14, + 3936.266, -6.62431874] + note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)' + transport: + model: gas + geometry: nonlinear + well-depth: 280.801 + diameter: 3.971 + rotational-relaxation: 1.5 + note: GRI-Mech + note: C2H4(26) +- name: C2H5(27) + composition: {C: 2, H: 5} + thermo: + model: NASA7 + temperature-ranges: [100.0, 900.31, 5000.0] + data: + - [3.82184856, -3.43376314e-03, 5.0926334e-05, -6.20220235e-08, 2.37077381e-11, + 1.30660124e+04, 7.61638915] + - [5.1561757, 9.4312837e-03, -1.81949426e-06, 2.21204013e-10, -1.43488224e-14, + 1.20640959e+04, -2.91080147] + note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + + radical(CCJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 252.301 + diameter: 4.302 + rotational-relaxation: 1.5 + note: GRI-Mech + note: C2H5(27) +- name: H2O(28) + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1130.23, 5000.0] + data: + - [4.05763524, -7.87929225e-04, 2.90875322e-06, -1.47516271e-09, 2.12832915e-13, + -3.02815866e+04, -0.311361934] + - [2.84325454, 2.75107882e-03, -7.81027793e-07, 1.07242789e-10, -5.79385325e-15, + -2.99586146e+04, 5.91039666] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: nonlinear + well-depth: 572.402 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 + note: GRI-Mech + note: H2O(28) +- name: C(29) + composition: {C: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 4879.8, 5000.0] + data: + - [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 8.54745247e+04, 3.6597842] + - [4.28461071, -1.45494649e-03, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 8.37233992e+04, -7.78837361] + note: 'Thermo library: primaryThermoLibrary' + transport: + model: gas + geometry: atom + well-depth: 71.4 + diameter: 3.298 + note: GRI-Mech + note: C(29) +- name: HCCOH(30) + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 1009.86, 5000.0] + data: + - [3.30409429, 0.0125024096, -3.79492701e-06, -4.46346789e-09, 2.66329645e-12, + 8782.03529, 7.19715805] + - [6.71244211, 5.14835255e-03, -2.00079613e-06, 3.78822062e-10, -2.74093715e-14, + 7780.24104, -10.8313032] + note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + + group(Ct-CtH)' + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech + note: HCCOH(30) +- name: CH2CHO(31) + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 914.22, 5000.0] + data: + - [3.34713045, 1.28810356e-03, 5.39955564e-05, -7.84100011e-08, 3.24065242e-11, + -2992.84324, 8.97316722] + - [11.7262067, -1.47378307e-03, 2.90753818e-06, -5.97029178e-10, 3.70308341e-14, + -5941.56, -38.447418] + note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + + group(Cds-CdsHH) + radical(C=COJ)' + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech + note: CH2CHO(31) +- name: CH3CHO(32) + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [100.0, 984.2, 5000.0] + data: + - [3.70078172, 3.87924337e-04, 3.86925504e-05, -4.52442593e-08, 1.58857257e-11, + -2.1380908e+04, 9.135651] + - [4.58892312, 0.012889323, -4.9149908e-06, 9.26501375e-10, -6.71005518e-14, + -2.23360269e+04, 0.900912176] + note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + + group(Cds-OdCsH)' + transport: + model: gas + geometry: nonlinear + well-depth: 436.001 + diameter: 3.97 + rotational-relaxation: 2.0 + note: GRI-Mech + note: CH3CHO(32) +- name: C3H8(33) + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [100.0, 986.58, 5000.0] + data: + - [3.05255379, 0.0125100867, 3.79381018e-05, -5.12015148e-08, 1.87061921e-11, + -1.44541763e+04, 10.0672893] + - [5.91321092, 0.0218761736, -8.17656139e-06, 1.4985343e-09, -1.05990444e-13, + -1.60388983e+04, -8.8658229] + note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + + group(Cs-CsHHH)' + transport: + model: gas + geometry: nonlinear + well-depth: 266.801 + diameter: 4.982 + rotational-relaxation: 1.0 + note: GRI-Mech + note: C3H8(33) + +reactions: +- equation: O(2) + H2(3) <=> H(4) + OH(5) # Reaction 1 + rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6.26} + note: |- + Reaction index: Chemkin #1; RMG #1 + Library reaction: GRI-Mech3.0 + Flux pairs: O(2), OH(5); H2(3), H(4); +- equation: O(2) + HO2(6) <=> O2(7) + OH(5) # Reaction 2 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #2; RMG #2 + Library reaction: GRI-Mech3.0 + Flux pairs: HO2(6), O2(7); O(2), OH(5); +- equation: O(2) + H2O2(8) <=> OH(5) + HO2(6) # Reaction 3 + rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4.0} + note: |- + Reaction index: Chemkin #3; RMG #3 + Library reaction: GRI-Mech3.0 + Flux pairs: H2O2(8), HO2(6); O(2), OH(5); +- equation: O(2) + CH(9) <=> H(4) + CO(10) # Reaction 4 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #4; RMG #4 + Library reaction: GRI-Mech3.0 + Flux pairs: CH(9), CO(10); O(2), H(4); +- equation: O(2) + CH2(11) <=> H(4) + HCO(12) # Reaction 5 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #5; RMG #5 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), HCO(12); O(2), H(4); +- equation: O(2) + CH2(S)(13) <=> H2(3) + CO(10) # Reaction 6 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #6; RMG #6 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CO(10); O(2), H2(3); +- equation: O(2) + CH2(S)(13) <=> H(4) + HCO(12) # Reaction 7 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #7; RMG #7 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), HCO(12); O(2), H(4); +- equation: O(2) + CH3(14) <=> H(4) + CH2O(15) # Reaction 8 + rate-constant: {A: 5.06e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #8; RMG #8 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH2O(15); O(2), H(4); +- equation: O(2) + CH4(16) <=> OH(5) + CH3(14) # Reaction 9 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8.6} + note: |- + Reaction index: Chemkin #9; RMG #9 + Library reaction: GRI-Mech3.0 + Flux pairs: CH4(16), CH3(14); O(2), OH(5); +- equation: O(2) + HCO(12) <=> OH(5) + CO(10) # Reaction 10 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #10; RMG #10 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO(10); O(2), OH(5); +- equation: O(2) + HCO(12) <=> H(4) + CO2(17) # Reaction 11 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #11; RMG #11 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO2(17); O(2), H(4); +- equation: O(2) + CH2O(15) <=> OH(5) + HCO(12) # Reaction 12 + rate-constant: {A: 3.9e+13, b: 0.0, Ea: 3.54} + note: |- + Reaction index: Chemkin #12; RMG #12 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), HCO(12); O(2), OH(5); +- equation: O(2) + CH2OH(18) <=> OH(5) + CH2O(15) # Reaction 13 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #13; RMG #13 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2OH(18), CH2O(15); O(2), OH(5); +- equation: O(2) + CH3O(19) <=> OH(5) + CH2O(15) # Reaction 14 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #14; RMG #14 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH2O(15); O(2), OH(5); +- equation: O(2) + CH3OH(20) <=> OH(5) + CH2OH(18) # Reaction 15 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3.1} + note: |- + Reaction index: Chemkin #15; RMG #15 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH2OH(18); O(2), OH(5); +- equation: O(2) + CH3OH(20) <=> OH(5) + CH3O(19) # Reaction 16 + rate-constant: {A: 1.3e+05, b: 2.5, Ea: 5.0} + note: |- + Reaction index: Chemkin #16; RMG #16 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH3O(19); O(2), OH(5); +- equation: O(2) + C2H(21) <=> CO(10) + CH(9) # Reaction 17 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #17; RMG #17 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H(21), CO(10); O(2), CH(9); +- equation: O(2) + C2H2(22) <=> H(4) + HCCO(23) # Reaction 18 + rate-constant: {A: 1.35e+07, b: 2.0, Ea: 1.9} + note: |- + Reaction index: Chemkin #18; RMG #18 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), HCCO(23); O(2), H(4); +- equation: O(2) + C2H2(22) <=> OH(5) + C2H(21) # Reaction 19 + rate-constant: {A: 4.6e+19, b: -1.41, Ea: 28.95} + note: |- + Reaction index: Chemkin #19; RMG #19 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), C2H(21); O(2), OH(5); +- equation: O(2) + C2H2(22) <=> CO(10) + CH2(11) # Reaction 20 + rate-constant: {A: 6.94e+06, b: 2.0, Ea: 1.9} + note: |- + Reaction index: Chemkin #20; RMG #20 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), CO(10); O(2), CH2(11); +- equation: O(2) + C2H3(24) <=> H(4) + CH2CO(25) # Reaction 21 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #21; RMG #21 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H3(24), CH2CO(25); O(2), H(4); +- equation: O(2) + C2H4(26) <=> HCO(12) + CH3(14) # Reaction 22 + rate-constant: {A: 1.25e+07, b: 1.83, Ea: 0.22} + note: |- + Reaction index: Chemkin #22; RMG #22 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H4(26), HCO(12); O(2), CH3(14); +- equation: O(2) + C2H5(27) <=> CH2O(15) + CH3(14) # Reaction 23 + rate-constant: {A: 2.24e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #23; RMG #23 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H5(27), CH2O(15); O(2), CH3(14); +- equation: O(2) + ethane(1) <=> OH(5) + C2H5(27) # Reaction 24 + rate-constant: {A: 8.98e+07, b: 1.92, Ea: 5.69} + note: |- + Reaction index: Chemkin #24; RMG #24 + Library reaction: GRI-Mech3.0 + Flux pairs: ethane(1), C2H5(27); O(2), OH(5); +- equation: O(2) + HCCO(23) <=> H(4) + CO(10) + CO(10) # Reaction 25 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #25; RMG #25 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCO(23), CO(10); O(2), H(4); O(2), CO(10); +- equation: O(2) + CH2CO(25) <=> OH(5) + HCCO(23) # Reaction 26 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8.0} + note: |- + Reaction index: Chemkin #26; RMG #26 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CO(25), HCCO(23); O(2), OH(5); +- equation: O(2) + CH2CO(25) <=> CO2(17) + CH2(11) # Reaction 27 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1.35} + note: |- + Reaction index: Chemkin #27; RMG #27 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CO(25), CO2(17); O(2), CH2(11); +- equation: O2(7) + CO(10) <=> O(2) + CO2(17) # Reaction 28 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 47.8} + note: |- + Reaction index: Chemkin #28; RMG #28 + Library reaction: GRI-Mech3.0 + Flux pairs: CO(10), CO2(17); O2(7), O(2); +- equation: O2(7) + CH2O(15) <=> HO2(6) + HCO(12) # Reaction 29 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 40.0} + note: |- + Reaction index: Chemkin #29; RMG #29 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), HCO(12); O2(7), HO2(6); +- equation: O2(7) + O2(7) + H(4) <=> O2(7) + HO2(6) # Reaction 30 + rate-constant: {A: 2.08e+19, b: -1.24, Ea: 0.0} + note: |- + Reaction index: Chemkin #30; RMG #30 + Library reaction: GRI-Mech3.0 + Flux pairs: O2(7), HO2(6); H(4), O2(7); O2(7), O2(7); +- equation: O2(7) + H(4) + H2O(28) <=> HO2(6) + H2O(28) # Reaction 31 + rate-constant: {A: 1.126e+19, b: -0.76, Ea: 0.0} + note: |- + Reaction index: Chemkin #31; RMG #31 + Library reaction: GRI-Mech3.0 + Flux pairs: O2(7), HO2(6); H(4), H2O(28); H2O(28), H2O(28); +- equation: O2(7) + H(4) <=> O(2) + OH(5) # Reaction 32 + rate-constant: {A: 2.65e+16, b: -0.671, Ea: 17.041} + note: |- + Reaction index: Chemkin #32; RMG #32 + Library reaction: GRI-Mech3.0 + Flux pairs: O2(7), OH(5); H(4), O(2); +- equation: H(4) + H(4) + H2(3) <=> H2(3) + H2(3) # Reaction 33 + rate-constant: {A: 9.0e+16, b: -0.6, Ea: 0.0} + note: |- + Reaction index: Chemkin #33; RMG #33 + Library reaction: GRI-Mech3.0 + Flux pairs: H2(3), H2(3); H(4), H2(3); H(4), H2(3); +- equation: H(4) + H(4) + H2O(28) <=> H2(3) + H2O(28) # Reaction 34 + rate-constant: {A: 6.0e+19, b: -1.25, Ea: 0.0} + note: |- + Reaction index: Chemkin #34; RMG #34 + Library reaction: GRI-Mech3.0 + Flux pairs: H2O(28), H2O(28); H(4), H2(3); H(4), H2(3); +- equation: H(4) + H(4) + CO2(17) <=> H2(3) + CO2(17) # Reaction 35 + rate-constant: {A: 5.5e+20, b: -2.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #35; RMG #35 + Library reaction: GRI-Mech3.0 + Flux pairs: CO2(17), CO2(17); H(4), H2(3); H(4), H2(3); +- equation: H(4) + HO2(6) <=> O(2) + H2O(28) # Reaction 36 + rate-constant: {A: 3.97e+12, b: 0.0, Ea: 0.671} + note: |- + Reaction index: Chemkin #36; RMG #36 + Library reaction: GRI-Mech3.0 + Flux pairs: HO2(6), H2O(28); H(4), O(2); +- equation: H(4) + HO2(6) <=> O2(7) + H2(3) # Reaction 37 + rate-constant: {A: 4.48e+13, b: 0.0, Ea: 1.068} + note: |- + Reaction index: Chemkin #37; RMG #37 + Library reaction: GRI-Mech3.0 + Flux pairs: HO2(6), O2(7); H(4), H2(3); +- equation: H(4) + HO2(6) <=> OH(5) + OH(5) # Reaction 38 + rate-constant: {A: 8.4e+13, b: 0.0, Ea: 0.635} + note: |- + Reaction index: Chemkin #38; RMG #38 + Library reaction: GRI-Mech3.0 + Flux pairs: HO2(6), OH(5); H(4), OH(5); +- equation: H(4) + H2O2(8) <=> HO2(6) + H2(3) # Reaction 39 + rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5.2} + note: |- + Reaction index: Chemkin #39; RMG #39 + Library reaction: GRI-Mech3.0 + Flux pairs: H2O2(8), HO2(6); H(4), H2(3); +- equation: H(4) + H2O2(8) <=> OH(5) + H2O(28) # Reaction 40 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3.6} + note: |- + Reaction index: Chemkin #40; RMG #40 + Library reaction: GRI-Mech3.0 + Flux pairs: H2O2(8), H2O(28); H(4), OH(5); +- equation: H(4) + CH(9) <=> H2(3) + C(29) # Reaction 41 + rate-constant: {A: 1.65e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #41; RMG #41 + Library reaction: GRI-Mech3.0 + Flux pairs: CH(9), C(29); H(4), H2(3); +- equation: H(4) + CH2(S)(13) <=> H2(3) + CH(9) # Reaction 42 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #42; RMG #42 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CH(9); H(4), H2(3); +- equation: H(4) + CH4(16) <=> H2(3) + CH3(14) # Reaction 43 + rate-constant: {A: 6.6e+08, b: 1.62, Ea: 10.84} + note: |- + Reaction index: Chemkin #43; RMG #43 + Library reaction: GRI-Mech3.0 + Flux pairs: CH4(16), CH3(14); H(4), H2(3); +- equation: H(4) + HCO(12) <=> H2(3) + CO(10) # Reaction 44 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #44; RMG #44 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO(10); H(4), H2(3); +- equation: H(4) + CH2O(15) <=> H2(3) + HCO(12) # Reaction 45 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2.742} + note: |- + Reaction index: Chemkin #45; RMG #45 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), HCO(12); H(4), H2(3); +- equation: H(4) + CH2OH(18) <=> H2(3) + CH2O(15) # Reaction 46 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #46; RMG #46 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2OH(18), CH2O(15); H(4), H2(3); +- equation: H(4) + CH2OH(18) <=> OH(5) + CH3(14) # Reaction 47 + rate-constant: {A: 1.65e+11, b: 0.65, Ea: -0.284} + note: |- + Reaction index: Chemkin #47; RMG #47 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2OH(18), CH3(14); H(4), OH(5); +- equation: H(4) + CH2OH(18) <=> H2O(28) + CH2(S)(13) # Reaction 48 + rate-constant: {A: 3.28e+13, b: -0.09, Ea: 0.61} + note: |- + Reaction index: Chemkin #48; RMG #48 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2OH(18), CH2(S)(13); H(4), H2O(28); +- equation: H(4) + CH3O(19) <=> H(4) + CH2OH(18) # Reaction 49 + rate-constant: {A: 4.15e+07, b: 1.63, Ea: 1.924} + note: |- + Reaction index: Chemkin #49; RMG #49 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH2OH(18); H(4), H(4); +- equation: H(4) + CH3O(19) <=> H2(3) + CH2O(15) # Reaction 50 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #50; RMG #50 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH2O(15); H(4), H2(3); +- equation: H(4) + CH3O(19) <=> OH(5) + CH3(14) # Reaction 51 + rate-constant: {A: 1.5e+12, b: 0.5, Ea: -0.11} + note: |- + Reaction index: Chemkin #51; RMG #51 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH3(14); H(4), OH(5); +- equation: H(4) + CH3O(19) <=> H2O(28) + CH2(S)(13) # Reaction 52 + rate-constant: {A: 2.62e+14, b: -0.23, Ea: 1.07} + note: |- + Reaction index: Chemkin #52; RMG #52 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH2(S)(13); H(4), H2O(28); +- equation: H(4) + CH3OH(20) <=> H2(3) + CH2OH(18) # Reaction 53 + rate-constant: {A: 1.7e+07, b: 2.1, Ea: 4.87} + note: |- + Reaction index: Chemkin #53; RMG #53 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH2OH(18); H(4), H2(3); +- equation: H(4) + CH3OH(20) <=> H2(3) + CH3O(19) # Reaction 54 + rate-constant: {A: 4.2e+06, b: 2.1, Ea: 4.87} + note: |- + Reaction index: Chemkin #54; RMG #54 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH3O(19); H(4), H2(3); +- equation: H(4) + C2H3(24) <=> H2(3) + C2H2(22) # Reaction 55 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #55; RMG #55 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H3(24), C2H2(22); H(4), H2(3); +- equation: H(4) + C2H4(26) <=> H2(3) + C2H3(24) # Reaction 56 + rate-constant: {A: 1.325e+06, b: 2.53, Ea: 12.24} + note: |- + Reaction index: Chemkin #56; RMG #56 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H4(26), C2H3(24); H(4), H2(3); +- equation: H(4) + C2H5(27) <=> H2(3) + C2H4(26) # Reaction 57 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #57; RMG #57 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H5(27), C2H4(26); H(4), H2(3); +- equation: H(4) + ethane(1) <=> H2(3) + C2H5(27) # Reaction 58 + rate-constant: {A: 1.15e+08, b: 1.9, Ea: 7.53} + note: |- + Reaction index: Chemkin #58; RMG #58 + Library reaction: GRI-Mech3.0 + Flux pairs: ethane(1), C2H5(27); H(4), H2(3); +- equation: H(4) + HCCO(23) <=> CO(10) + CH2(S)(13) # Reaction 59 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #59; RMG #59 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCO(23), CO(10); H(4), CH2(S)(13); +- equation: H(4) + CH2CO(25) <=> H2(3) + HCCO(23) # Reaction 60 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 8.0} + note: |- + Reaction index: Chemkin #60; RMG #60 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CO(25), HCCO(23); H(4), H2(3); +- equation: H(4) + CH2CO(25) <=> CO(10) + CH3(14) # Reaction 61 + rate-constant: {A: 1.13e+13, b: 0.0, Ea: 3.428} + note: |- + Reaction index: Chemkin #61; RMG #61 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CO(25), CO(10); H(4), CH3(14); +- equation: H(4) + HCCOH(30) <=> H(4) + CH2CO(25) # Reaction 62 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #62; RMG #62 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCOH(30), CH2CO(25); H(4), H(4); +- equation: OH(5) + H2(3) <=> H(4) + H2O(28) # Reaction 63 + rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3.43} + note: |- + Reaction index: Chemkin #63; RMG #63 + Library reaction: GRI-Mech3.0 + Flux pairs: OH(5), H2O(28); H2(3), H(4); +- equation: OH(5) + OH(5) <=> O(2) + H2O(28) # Reaction 64 + rate-constant: {A: 3.57e+04, b: 2.4, Ea: -2.11} + note: |- + Reaction index: Chemkin #64; RMG #64 + Library reaction: GRI-Mech3.0 + Flux pairs: OH(5), H2O(28); OH(5), O(2); +- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28) # Reaction 65 + duplicate: true + rate-constant: {A: 1.45e+13, b: 0.0, Ea: -0.5} + note: |- + Reaction index: Chemkin #65; RMG #65 + Library reaction: GRI-Mech3.0 +- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28) # Reaction 66 + duplicate: true + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 17.33} + note: |- + Reaction index: Chemkin #66; RMG #65 + Library reaction: GRI-Mech3.0 +- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28) # Reaction 67 + duplicate: true + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.427} + note: |- + Reaction index: Chemkin #67; RMG #66 + Library reaction: GRI-Mech3.0 +- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28) # Reaction 68 + duplicate: true + rate-constant: {A: 1.7e+18, b: 0.0, Ea: 29.41} + note: |- + Reaction index: Chemkin #68; RMG #66 + Library reaction: GRI-Mech3.0 +- equation: OH(5) + C(29) <=> H(4) + CO(10) # Reaction 69 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #69; RMG #67 + Library reaction: GRI-Mech3.0 + Flux pairs: C(29), CO(10); OH(5), H(4); +- equation: OH(5) + CH(9) <=> H(4) + HCO(12) # Reaction 70 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #70; RMG #68 + Library reaction: GRI-Mech3.0 + Flux pairs: CH(9), HCO(12); OH(5), H(4); +- equation: OH(5) + CH2(11) <=> H(4) + CH2O(15) # Reaction 71 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #71; RMG #69 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CH2O(15); OH(5), H(4); +- equation: OH(5) + CH2(11) <=> H2O(28) + CH(9) # Reaction 72 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3.0} + note: |- + Reaction index: Chemkin #72; RMG #70 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CH(9); OH(5), H2O(28); +- equation: OH(5) + CH2(S)(13) <=> H(4) + CH2O(15) # Reaction 73 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #73; RMG #71 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CH2O(15); OH(5), H(4); +- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(11) # Reaction 74 + rate-constant: {A: 5.6e+07, b: 1.6, Ea: 5.42} + note: |- + Reaction index: Chemkin #74; RMG #72 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH2(11); OH(5), H2O(28); +- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(S)(13) # Reaction 75 + rate-constant: {A: 6.44e+17, b: -1.34, Ea: 1.417} + note: |- + Reaction index: Chemkin #75; RMG #73 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH2(S)(13); OH(5), H2O(28); +- equation: OH(5) + CH4(16) <=> H2O(28) + CH3(14) # Reaction 76 + rate-constant: {A: 1.0e+08, b: 1.6, Ea: 3.12} + note: |- + Reaction index: Chemkin #76; RMG #74 + Library reaction: GRI-Mech3.0 + Flux pairs: CH4(16), CH3(14); OH(5), H2O(28); +- equation: OH(5) + CO(10) <=> H(4) + CO2(17) # Reaction 77 + rate-constant: {A: 4.76e+07, b: 1.228, Ea: 0.07} + note: |- + Reaction index: Chemkin #77; RMG #75 + Library reaction: GRI-Mech3.0 + Flux pairs: CO(10), CO2(17); OH(5), H(4); +- equation: OH(5) + HCO(12) <=> H2O(28) + CO(10) # Reaction 78 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #78; RMG #76 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO(10); OH(5), H2O(28); +- equation: OH(5) + CH2O(15) <=> H2O(28) + HCO(12) # Reaction 79 + rate-constant: {A: 3.43e+09, b: 1.18, Ea: -0.447} + note: |- + Reaction index: Chemkin #79; RMG #77 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), HCO(12); OH(5), H2O(28); +- equation: OH(5) + CH2OH(18) <=> H2O(28) + CH2O(15) # Reaction 80 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #80; RMG #78 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2OH(18), CH2O(15); OH(5), H2O(28); +- equation: OH(5) + CH3O(19) <=> H2O(28) + CH2O(15) # Reaction 81 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #81; RMG #79 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH2O(15); OH(5), H2O(28); +- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH2OH(18) # Reaction 82 + rate-constant: {A: 1.44e+06, b: 2.0, Ea: -0.84} + note: |- + Reaction index: Chemkin #82; RMG #80 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH2OH(18); OH(5), H2O(28); +- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH3O(19) # Reaction 83 + rate-constant: {A: 6.3e+06, b: 2.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #83; RMG #81 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH3O(19); OH(5), H2O(28); +- equation: OH(5) + C2H(21) <=> H(4) + HCCO(23) # Reaction 84 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #84; RMG #82 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H(21), HCCO(23); OH(5), H(4); +- equation: OH(5) + C2H2(22) <=> H(4) + CH2CO(25) # Reaction 85 + rate-constant: {A: 2.18e-04, b: 4.5, Ea: -1.0} + note: |- + Reaction index: Chemkin #85; RMG #83 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), CH2CO(25); OH(5), H(4); +- equation: OH(5) + C2H2(22) <=> H(4) + HCCOH(30) # Reaction 86 + rate-constant: {A: 5.04e+05, b: 2.3, Ea: 13.5} + note: |- + Reaction index: Chemkin #86; RMG #84 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), HCCOH(30); OH(5), H(4); +- equation: OH(5) + C2H2(22) <=> H2O(28) + C2H(21) # Reaction 87 + rate-constant: {A: 3.37e+07, b: 2.0, Ea: 14.0} + note: |- + Reaction index: Chemkin #87; RMG #85 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), C2H(21); OH(5), H2O(28); +- equation: OH(5) + C2H2(22) <=> CO(10) + CH3(14) # Reaction 88 + rate-constant: {A: 4.83e-04, b: 4.0, Ea: -2.0} + note: |- + Reaction index: Chemkin #88; RMG #86 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H2(22), CO(10); OH(5), CH3(14); +- equation: OH(5) + C2H3(24) <=> H2O(28) + C2H2(22) # Reaction 89 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #89; RMG #87 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H3(24), C2H2(22); OH(5), H2O(28); +- equation: OH(5) + C2H4(26) <=> H2O(28) + C2H3(24) # Reaction 90 + rate-constant: {A: 3.6e+06, b: 2.0, Ea: 2.5} + note: |- + Reaction index: Chemkin #90; RMG #88 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H4(26), C2H3(24); OH(5), H2O(28); +- equation: OH(5) + ethane(1) <=> H2O(28) + C2H5(27) # Reaction 91 + rate-constant: {A: 3.54e+06, b: 2.12, Ea: 0.87} + note: |- + Reaction index: Chemkin #91; RMG #89 + Library reaction: GRI-Mech3.0 + Flux pairs: ethane(1), C2H5(27); OH(5), H2O(28); +- equation: OH(5) + CH2CO(25) <=> H2O(28) + HCCO(23) # Reaction 92 + rate-constant: {A: 7.5e+12, b: 0.0, Ea: 2.0} + note: |- + Reaction index: Chemkin #92; RMG #90 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CO(25), HCCO(23); OH(5), H2O(28); +- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8) # Reaction 93 + duplicate: true + rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1.63} + note: |- + Reaction index: Chemkin #93; RMG #91 + Library reaction: GRI-Mech3.0 +- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8) # Reaction 94 + duplicate: true + rate-constant: {A: 4.2e+14, b: 0.0, Ea: 12.0} + note: |- + Reaction index: Chemkin #94; RMG #91 + Library reaction: GRI-Mech3.0 +- equation: HO2(6) + CH2(11) <=> OH(5) + CH2O(15) # Reaction 95 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #95; RMG #92 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CH2O(15); HO2(6), OH(5); +- equation: HO2(6) + CH3(14) <=> O2(7) + CH4(16) # Reaction 96 + rate-constant: {A: 1.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #96; RMG #93 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH4(16); HO2(6), O2(7); +- equation: HO2(6) + CH3(14) <=> OH(5) + CH3O(19) # Reaction 97 + rate-constant: {A: 3.78e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #97; RMG #94 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH3O(19); HO2(6), OH(5); +- equation: HO2(6) + CO(10) <=> OH(5) + CO2(17) # Reaction 98 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 23.6} + note: |- + Reaction index: Chemkin #98; RMG #95 + Library reaction: GRI-Mech3.0 + Flux pairs: CO(10), CO2(17); HO2(6), OH(5); +- equation: HO2(6) + CH2O(15) <=> H2O2(8) + HCO(12) # Reaction 99 + rate-constant: {A: 5.6e+06, b: 2.0, Ea: 12.0} + note: |- + Reaction index: Chemkin #99; RMG #96 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), HCO(12); HO2(6), H2O2(8); +- equation: O2(7) + C(29) <=> O(2) + CO(10) # Reaction 100 + rate-constant: {A: 5.8e+13, b: 0.0, Ea: 0.576} + note: |- + Reaction index: Chemkin #100; RMG #97 + Library reaction: GRI-Mech3.0 + Flux pairs: C(29), CO(10); O2(7), O(2); +- equation: C(29) + CH2(11) <=> H(4) + C2H(21) # Reaction 101 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #101; RMG #98 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), C2H(21); C(29), H(4); +- equation: C(29) + CH3(14) <=> H(4) + C2H2(22) # Reaction 102 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #102; RMG #99 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), C2H2(22); C(29), H(4); +- equation: O2(7) + CH(9) <=> O(2) + HCO(12) # Reaction 103 + rate-constant: {A: 6.71e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #103; RMG #100 + Library reaction: GRI-Mech3.0 + Flux pairs: CH(9), HCO(12); O2(7), O(2); +- equation: H2(3) + CH(9) <=> H(4) + CH2(11) # Reaction 104 + rate-constant: {A: 1.08e+14, b: 0.0, Ea: 3.11} + note: |- + Reaction index: Chemkin #104; RMG #101 + Library reaction: GRI-Mech3.0 + Flux pairs: CH(9), CH2(11); H2(3), H(4); +- equation: H2O(28) + CH(9) <=> H(4) + CH2O(15) # Reaction 105 + rate-constant: {A: 5.71e+12, b: 0.0, Ea: -0.755} + note: |- + Reaction index: Chemkin #105; RMG #102 + Library reaction: GRI-Mech3.0 + Flux pairs: CH(9), CH2O(15); H2O(28), H(4); +- equation: CH(9) + CH2(11) <=> H(4) + C2H2(22) # Reaction 106 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #106; RMG #103 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), C2H2(22); CH(9), H(4); +- equation: CH(9) + CH3(14) <=> H(4) + C2H3(24) # Reaction 107 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #107; RMG #104 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), C2H3(24); CH(9), H(4); +- equation: CH(9) + CH4(16) <=> H(4) + C2H4(26) # Reaction 108 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #108; RMG #105 + Library reaction: GRI-Mech3.0 + Flux pairs: CH4(16), C2H4(26); CH(9), H(4); +- equation: CO2(17) + CH(9) <=> CO(10) + HCO(12) # Reaction 109 + rate-constant: {A: 1.9e+14, b: 0.0, Ea: 15.792} + note: |- + Reaction index: Chemkin #109; RMG #106 + Library reaction: GRI-Mech3.0 + Flux pairs: CO2(17), HCO(12); CH(9), CO(10); +- equation: CH(9) + CH2O(15) <=> H(4) + CH2CO(25) # Reaction 110 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -0.515} + note: |- + Reaction index: Chemkin #110; RMG #107 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), CH2CO(25); CH(9), H(4); +- equation: CH(9) + HCCO(23) <=> CO(10) + C2H2(22) # Reaction 111 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #111; RMG #108 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCO(23), C2H2(22); CH(9), CO(10); +- equation: O2(7) + CH2(11) => H(4) + OH(5) + CO(10) # Reaction 112 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #112; RMG #109 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CO(10); O2(7), H(4); O2(7), OH(5); +- equation: H2(3) + CH2(11) <=> H(4) + CH3(14) # Reaction 113 + rate-constant: {A: 5.0e+05, b: 2.0, Ea: 7.23} + note: |- + Reaction index: Chemkin #113; RMG #110 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CH3(14); H2(3), H(4); +- equation: CH2(11) + CH2(11) <=> H2(3) + C2H2(22) # Reaction 114 + rate-constant: {A: 1.6e+15, b: 0.0, Ea: 11.944} + note: |- + Reaction index: Chemkin #114; RMG #111 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), C2H2(22); CH2(11), H2(3); +- equation: CH2(11) + CH3(14) <=> H(4) + C2H4(26) # Reaction 115 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #115; RMG #112 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), C2H4(26); CH2(11), H(4); +- equation: CH2(11) + CH4(16) <=> CH3(14) + CH3(14) # Reaction 116 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8.27} + note: |- + Reaction index: Chemkin #116; RMG #113 + Library reaction: GRI-Mech3.0 + Flux pairs: CH4(16), CH3(14); CH2(11), CH3(14); +- equation: CH2(11) + HCCO(23) <=> CO(10) + C2H3(24) # Reaction 117 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #117; RMG #114 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCO(23), C2H3(24); CH2(11), CO(10); +- equation: O2(7) + CH2(S)(13) <=> H(4) + OH(5) + CO(10) # Reaction 118 + rate-constant: {A: 2.8e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #118; RMG #115 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CO(10); O2(7), H(4); O2(7), OH(5); +- equation: O2(7) + CH2(S)(13) <=> H2O(28) + CO(10) # Reaction 119 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #119; RMG #116 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CO(10); O2(7), H2O(28); +- equation: H2(3) + CH2(S)(13) <=> H(4) + CH3(14) # Reaction 120 + rate-constant: {A: 7.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #120; RMG #117 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CH3(14); H2(3), H(4); +- equation: H2O(28) + CH2(S)(13) <=> H2O(28) + CH2(11) # Reaction 121 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #121; RMG #118 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CH2(11); H2O(28), H2O(28); +- equation: CH2(S)(13) + CH3(14) <=> H(4) + C2H4(26) # Reaction 122 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: -0.57} + note: |- + Reaction index: Chemkin #122; RMG #119 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), C2H4(26); CH2(S)(13), H(4); +- equation: CH2(S)(13) + CH4(16) <=> CH3(14) + CH3(14) # Reaction 123 + rate-constant: {A: 1.6e+13, b: 0.0, Ea: -0.57} + note: |- + Reaction index: Chemkin #123; RMG #120 + Library reaction: GRI-Mech3.0 + Flux pairs: CH4(16), CH3(14); CH2(S)(13), CH3(14); +- equation: CO(10) + CH2(S)(13) <=> CO(10) + CH2(11) # Reaction 124 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #124; RMG #121 + Library reaction: GRI-Mech3.0 + Flux pairs: CO(10), CO(10); CH2(S)(13), CH2(11); +- equation: CO2(17) + CH2(S)(13) <=> CO2(17) + CH2(11) # Reaction 125 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #125; RMG #122 + Library reaction: GRI-Mech3.0 + Flux pairs: CO2(17), CO2(17); CH2(S)(13), CH2(11); +- equation: CO2(17) + CH2(S)(13) <=> CO(10) + CH2O(15) # Reaction 126 + rate-constant: {A: 1.4e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #126; RMG #123 + Library reaction: GRI-Mech3.0 + Flux pairs: CO2(17), CH2O(15); CH2(S)(13), CO(10); +- equation: CH2(S)(13) + ethane(1) <=> CH3(14) + C2H5(27) # Reaction 127 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: -0.55} + note: |- + Reaction index: Chemkin #127; RMG #124 + Library reaction: GRI-Mech3.0 + Flux pairs: ethane(1), C2H5(27); CH2(S)(13), CH3(14); +- equation: O2(7) + CH3(14) <=> O(2) + CH3O(19) # Reaction 128 + rate-constant: {A: 3.56e+13, b: 0.0, Ea: 30.48} + note: |- + Reaction index: Chemkin #128; RMG #125 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH3O(19); O2(7), O(2); +- equation: O2(7) + CH3(14) <=> OH(5) + CH2O(15) # Reaction 129 + rate-constant: {A: 2.31e+12, b: 0.0, Ea: 20.315} + note: |- + Reaction index: Chemkin #129; RMG #126 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH2O(15); O2(7), OH(5); +- equation: H2O2(8) + CH3(14) <=> HO2(6) + CH4(16) # Reaction 130 + rate-constant: {A: 2.45e+04, b: 2.47, Ea: 5.18} + note: |- + Reaction index: Chemkin #130; RMG #127 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH4(16); H2O2(8), HO2(6); +- equation: CH3(14) + CH3(14) <=> H(4) + C2H5(27) # Reaction 131 + rate-constant: {A: 6.84e+12, b: 0.1, Ea: 10.6} + note: |- + Reaction index: Chemkin #131; RMG #128 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), C2H5(27); CH3(14), H(4); +- equation: HCO(12) + CH3(14) <=> CO(10) + CH4(16) # Reaction 132 + rate-constant: {A: 2.648e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #132; RMG #129 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO(10); CH3(14), CH4(16); +- equation: CH2O(15) + CH3(14) <=> HCO(12) + CH4(16) # Reaction 133 + rate-constant: {A: 3320.0, b: 2.81, Ea: 5.86} + note: |- + Reaction index: Chemkin #133; RMG #130 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2O(15), HCO(12); CH3(14), CH4(16); +- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16) # Reaction 134 + rate-constant: {A: 3.0e+07, b: 1.5, Ea: 9.94} + note: |- + Reaction index: Chemkin #134; RMG #131 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH2OH(18); CH3(14), CH4(16); +- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16) # Reaction 135 + rate-constant: {A: 1.0e+07, b: 1.5, Ea: 9.94} + note: |- + Reaction index: Chemkin #135; RMG #132 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3OH(20), CH3O(19); CH3(14), CH4(16); +- equation: CH3(14) + C2H4(26) <=> CH4(16) + C2H3(24) # Reaction 136 + rate-constant: {A: 2.27e+05, b: 2.0, Ea: 9.2} + note: |- + Reaction index: Chemkin #136; RMG #133 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H4(26), C2H3(24); CH3(14), CH4(16); +- equation: CH3(14) + ethane(1) <=> CH4(16) + C2H5(27) # Reaction 137 + rate-constant: {A: 6.14e+06, b: 1.74, Ea: 10.45} + note: |- + Reaction index: Chemkin #137; RMG #134 + Library reaction: GRI-Mech3.0 + Flux pairs: ethane(1), C2H5(27); CH3(14), CH4(16); +- equation: H2O(28) + HCO(12) <=> H(4) + H2O(28) + CO(10) # Reaction 138 + rate-constant: {A: 1.5e+18, b: -1.0, Ea: 17.0} + note: |- + Reaction index: Chemkin #138; RMG #135 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO(10); H2O(28), H(4); H2O(28), H2O(28); +- equation: O2(7) + HCO(12) <=> HO2(6) + CO(10) # Reaction 139 + rate-constant: {A: 1.345e+13, b: 0.0, Ea: 0.4} + note: |- + Reaction index: Chemkin #139; RMG #136 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), CO(10); O2(7), HO2(6); +- equation: O2(7) + CH2OH(18) <=> HO2(6) + CH2O(15) # Reaction 140 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.9} + note: |- + Reaction index: Chemkin #140; RMG #137 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2OH(18), CH2O(15); O2(7), HO2(6); +- equation: O2(7) + CH3O(19) <=> HO2(6) + CH2O(15) # Reaction 141 + rate-constant: {A: 4.28e-13, b: 7.6, Ea: -3.53} + note: |- + Reaction index: Chemkin #141; RMG #138 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3O(19), CH2O(15); O2(7), HO2(6); +- equation: O2(7) + C2H(21) <=> CO(10) + HCO(12) # Reaction 142 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: -0.755} + note: |- + Reaction index: Chemkin #142; RMG #139 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H(21), HCO(12); O2(7), CO(10); +- equation: H2(3) + C2H(21) <=> H(4) + C2H2(22) # Reaction 143 + rate-constant: {A: 5.68e+10, b: 0.9, Ea: 1.993} + note: |- + Reaction index: Chemkin #143; RMG #140 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H(21), C2H2(22); H2(3), H(4); +- equation: O2(7) + C2H3(24) <=> HCO(12) + CH2O(15) # Reaction 144 + rate-constant: {A: 4.58e+16, b: -1.39, Ea: 1.015} + note: |- + Reaction index: Chemkin #144; RMG #141 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H3(24), CH2O(15); O2(7), HCO(12); +- equation: O2(7) + C2H5(27) <=> HO2(6) + C2H4(26) # Reaction 145 + rate-constant: {A: 8.4e+11, b: 0.0, Ea: 3.875} + note: |- + Reaction index: Chemkin #145; RMG #142 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H5(27), C2H4(26); O2(7), HO2(6); +- equation: O2(7) + HCCO(23) <=> OH(5) + CO(10) + CO(10) # Reaction 146 + rate-constant: {A: 3.2e+12, b: 0.0, Ea: 0.854} + note: |- + Reaction index: Chemkin #146; RMG #143 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCO(23), CO(10); O2(7), OH(5); O2(7), CO(10); +- equation: HCCO(23) + HCCO(23) <=> CO(10) + CO(10) + C2H2(22) # Reaction 147 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #147; RMG #144 + Library reaction: GRI-Mech3.0 + Flux pairs: HCCO(23), C2H2(22); HCCO(23), CO(10); HCCO(23), CO(10); +- equation: O(2) + CH3(14) => H(4) + H2(3) + CO(10) # Reaction 148 + rate-constant: {A: 3.37e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #148; RMG #145 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CO(10); O(2), H(4); O(2), H2(3); +- equation: O(2) + C2H4(26) <=> H(4) + CH2CHO(31) # Reaction 149 + rate-constant: {A: 6.7e+06, b: 1.83, Ea: 0.22} + note: |- + Reaction index: Chemkin #149; RMG #146 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H4(26), CH2CHO(31); O(2), H(4); +- equation: O(2) + C2H5(27) <=> H(4) + CH3CHO(32) # Reaction 150 + rate-constant: {A: 1.096e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #150; RMG #147 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H5(27), CH3CHO(32); O(2), H(4); +- equation: OH(5) + CH3(14) => H2(3) + CH2O(15) # Reaction 151 + rate-constant: {A: 8.0e+09, b: 0.5, Ea: -1.755} + note: |- + Reaction index: Chemkin #151; RMG #148 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), CH2O(15); OH(5), H2(3); +- equation: O2(7) + CH2(11) => H(4) + H(4) + CO2(17) # Reaction 152 + rate-constant: {A: 5.8e+12, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #152; RMG #149 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CO2(17); O2(7), H(4); O2(7), H(4); +- equation: O2(7) + CH2(11) <=> O(2) + CH2O(15) # Reaction 153 + rate-constant: {A: 2.4e+12, b: 0.0, Ea: 1.5} + note: |- + Reaction index: Chemkin #153; RMG #150 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), CH2O(15); O2(7), O(2); +- equation: CH2(11) + CH2(11) => H(4) + H(4) + C2H2(22) # Reaction 154 + rate-constant: {A: 2.0e+14, b: 0.0, Ea: 10.989} + note: |- + Reaction index: Chemkin #154; RMG #151 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(11), C2H2(22); CH2(11), H(4); CH2(11), H(4); +- equation: H2O(28) + CH2(S)(13) => H2(3) + CH2O(15) # Reaction 155 + rate-constant: {A: 6.82e+10, b: 0.25, Ea: -0.935} + note: |- + Reaction index: Chemkin #155; RMG #152 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2(S)(13), CH2O(15); H2O(28), H2(3); +- equation: O2(7) + C2H3(24) <=> O(2) + CH2CHO(31) # Reaction 156 + rate-constant: {A: 3.03e+11, b: 0.29, Ea: 0.011} + note: |- + Reaction index: Chemkin #156; RMG #153 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H3(24), CH2CHO(31); O2(7), O(2); +- equation: O2(7) + C2H3(24) <=> HO2(6) + C2H2(22) # Reaction 157 + rate-constant: {A: 1.337e+06, b: 1.61, Ea: -0.384} + note: |- + Reaction index: Chemkin #157; RMG #154 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H3(24), C2H2(22); O2(7), HO2(6); +- equation: O(2) + CH3CHO(32) <=> OH(5) + CH2CHO(31) # Reaction 158 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808} + note: |- + Reaction index: Chemkin #158; RMG #155 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CH2CHO(31); O(2), OH(5); +- equation: O(2) + CH3CHO(32) => OH(5) + CO(10) + CH3(14) # Reaction 159 + rate-constant: {A: 2.92e+12, b: 0.0, Ea: 1.808} + note: |- + Reaction index: Chemkin #159; RMG #156 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CO(10); O(2), OH(5); O(2), CH3(14); +- equation: O2(7) + CH3CHO(32) => HO2(6) + CO(10) + CH3(14) # Reaction 160 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 39.15} + note: |- + Reaction index: Chemkin #160; RMG #157 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CO(10); O2(7), HO2(6); O2(7), CH3(14); +- equation: H(4) + CH3CHO(32) <=> H2(3) + CH2CHO(31) # Reaction 161 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405} + note: |- + Reaction index: Chemkin #161; RMG #158 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CH2CHO(31); H(4), H2(3); +- equation: H(4) + CH3CHO(32) => H2(3) + CO(10) + CH3(14) # Reaction 162 + rate-constant: {A: 2.05e+09, b: 1.16, Ea: 2.405} + note: |- + Reaction index: Chemkin #162; RMG #159 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CO(10); H(4), H2(3); H(4), CH3(14); +- equation: OH(5) + CH3CHO(32) => H2O(28) + CO(10) + CH3(14) # Reaction 163 + rate-constant: {A: 2.343e+10, b: 0.73, Ea: -1.113} + note: |- + Reaction index: Chemkin #163; RMG #160 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CO(10); OH(5), H2O(28); OH(5), CH3(14); +- equation: HO2(6) + CH3CHO(32) => H2O2(8) + CO(10) + CH3(14) # Reaction 164 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 11.923} + note: |- + Reaction index: Chemkin #164; RMG #161 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CO(10); HO2(6), H2O2(8); HO2(6), CH3(14); +- equation: CH3(14) + CH3CHO(32) => CO(10) + CH3(14) + CH4(16) # Reaction 165 + rate-constant: {A: 2.72e+06, b: 1.77, Ea: 5.92} + note: |- + Reaction index: Chemkin #165; RMG #162 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3CHO(32), CO(10); CH3(14), CH3(14); CH3(14), CH4(16); +- equation: O(2) + CH2CHO(31) => H(4) + CO2(17) + CH2(11) # Reaction 166 + rate-constant: {A: 1.5e+14, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #166; RMG #163 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), CO2(17); O(2), H(4); O(2), CH2(11); +- equation: O2(7) + CH2CHO(31) => OH(5) + CO(10) + CH2O(15) # Reaction 167 + rate-constant: {A: 1.81e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #167; RMG #164 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), CH2O(15); O2(7), OH(5); O2(7), CO(10); +- equation: O2(7) + CH2CHO(31) => OH(5) + HCO(12) + HCO(12) # Reaction 168 + rate-constant: {A: 2.35e+10, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #168; RMG #165 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), HCO(12); O2(7), OH(5); O2(7), HCO(12); +- equation: H(4) + CH2CHO(31) <=> HCO(12) + CH3(14) # Reaction 169 + rate-constant: {A: 2.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #169; RMG #166 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), HCO(12); H(4), CH3(14); +- equation: H(4) + CH2CHO(31) <=> H2(3) + CH2CO(25) # Reaction 170 + rate-constant: {A: 1.1e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #170; RMG #167 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), CH2CO(25); H(4), H2(3); +- equation: OH(5) + CH2CHO(31) <=> H2O(28) + CH2CO(25) # Reaction 171 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #171; RMG #168 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), CH2CO(25); OH(5), H2O(28); +- equation: OH(5) + CH2CHO(31) <=> HCO(12) + CH2OH(18) # Reaction 172 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #172; RMG #169 + Library reaction: GRI-Mech3.0 + Flux pairs: CH2CHO(31), CH2OH(18); OH(5), HCO(12); +- equation: O(2) + O(2) + M <=> O2(7) + M # Reaction 173 + type: three-body + rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0} + efficiencies: {CH4(16): 2.0, H2(3): 2.4, CO2(17): 3.6, H2O(28): 15.4, + ethane(1): 3.0, Ar: 0.83} + note: |- + Reaction index: Chemkin #173; RMG #170 + Library reaction: GRI-Mech3.0 + Flux pairs: O(2), O2(7); O(2), O2(7); +- equation: O(2) + H(4) + M <=> OH(5) + M # Reaction 174 + type: three-body + rate-constant: {A: 5.0e+17, b: -1.0, Ea: 0.0} + efficiencies: {CH4(16): 2.0, H2(3): 2.0, CO2(17): 2.0, H2O(28): 6.0, ethane(1): 3.0, + Ar: 0.7} + note: |- + Reaction index: Chemkin #174; RMG #171 + Library reaction: GRI-Mech3.0 + Flux pairs: O(2), OH(5); H(4), OH(5); +- equation: O2(7) + H(4) + M <=> HO2(6) + M # Reaction 175 + type: three-body + rate-constant: {A: 2.8e+18, b: -0.86, Ea: 0.0} + efficiencies: {H2O(28): 0.0, O2(7): 0.0, N2: 0.0, Ar: 0.0, CO2(17): 1.5, + ethane(1): 1.5} + note: |- + Reaction index: Chemkin #175; RMG #172 + Library reaction: GRI-Mech3.0 + Flux pairs: O2(7), HO2(6); H(4), HO2(6); +- equation: H(4) + H(4) + M <=> H2(3) + M # Reaction 176 + type: three-body + rate-constant: {A: 1.0e+18, b: -1.0, Ea: 0.0} + efficiencies: {CH4(16): 2.0, H2(3): 0.0, CO2(17): 0.0, H2O(28): 0.0, ethane(1): 3.0, + Ar: 0.63} + note: |- + Reaction index: Chemkin #176; RMG #173 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), H2(3); H(4), H2(3); +- equation: H(4) + OH(5) + M <=> H2O(28) + M # Reaction 177 + type: three-body + rate-constant: {A: 2.2e+22, b: -2.0, Ea: 0.0} + efficiencies: {ethane(1): 3.0, Ar: 0.38, CH4(16): 2.0, H2O(28): 3.65, + H2(3): 0.73} + note: |- + Reaction index: Chemkin #177; RMG #174 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), H2O(28); OH(5), H2O(28); +- equation: HCO(12) + M <=> H(4) + CO(10) + M # Reaction 178 + type: three-body + rate-constant: {A: 1.87e+17, b: -1.0, Ea: 17.0} + efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 0.0, + H2(3): 2.0} + note: |- + Reaction index: Chemkin #178; RMG #175 + Library reaction: GRI-Mech3.0 + Flux pairs: HCO(12), H(4); HCO(12), CO(10); +- equation: O(2) + CO(10) (+M) <=> CO2(17) (+M) # Reaction 179 + type: falloff + low-P-rate-constant: {A: 6.02e+14, b: 0.0, Ea: 3.0} + high-P-rate-constant: {A: 1.8e+10, b: 0.0, Ea: 2.385} + efficiencies: {CH4(16): 2.0, H2(3): 2.0, CO2(17): 3.5, H2O(28): 6.0, ethane(1): 3.0, + O2(7): 6.0, Ar: 0.5} + note: |- + Reaction index: Chemkin #179; RMG #176 + Library reaction: GRI-Mech3.0 + Flux pairs: O(2), CO2(17); CO(10), CO2(17); +- equation: H(4) + CH2(11) (+M) <=> CH3(14) (+M) # Reaction 180 + type: falloff + low-P-rate-constant: {A: 1.04e+26, b: -2.76, Ea: 1.6} + high-P-rate-constant: {A: 6.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.562, T3: 91.0, T1: 5840.0, T2: 8550.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #180; RMG #177 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH3(14); CH2(11), CH3(14); +- equation: H(4) + CH3(14) (+M) <=> CH4(16) (+M) # Reaction 181 + type: falloff + low-P-rate-constant: {A: 2.62e+33, b: -4.76, Ea: 2.44} + high-P-rate-constant: {A: 1.39e+16, b: -0.534, Ea: 0.536} + Troe: {A: 0.783, T3: 74.0, T1: 2940.0, T2: 6960.0} + efficiencies: {CO2(17): 2.0, CH4(16): 3.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #181; RMG #178 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH4(16); CH3(14), CH4(16); +- equation: H(4) + HCO(12) (+M) <=> CH2O(15) (+M) # Reaction 182 + type: falloff + low-P-rate-constant: {A: 2.47e+24, b: -2.57, Ea: 0.425} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -0.26} + Troe: {A: 0.7824, T3: 271.0, T1: 2760.0, T2: 6570.0} + efficiencies: {H2O(28): 6.0, H2(3): 2.0, Ar: 0.7, CO2(17): 2.0, ethane(1): 3.0, + CH4(16): 2.0} + note: |- + Reaction index: Chemkin #182; RMG #179 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH2O(15); HCO(12), CH2O(15); +- equation: H(4) + CH2O(15) (+M) <=> CH2OH(18) (+M) # Reaction 183 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6.53} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3.6} + Troe: {A: 0.7187, T3: 103.0, T1: 1290.0, T2: 4160.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #183; RMG #180 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH2OH(18); CH2O(15), CH2OH(18); +- equation: H(4) + CH2O(15) (+M) <=> CH3O(19) (+M) # Reaction 184 + type: falloff + low-P-rate-constant: {A: 2.2e+30, b: -4.8, Ea: 5.56} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 2.6} + Troe: {A: 0.758, T3: 94.0, T1: 1560.0, T2: 4200.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #184; RMG #181 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH3O(19); CH2O(15), CH3O(19); +- equation: H(4) + CH2OH(18) (+M) <=> CH3OH(20) (+M) # Reaction 185 + type: falloff + low-P-rate-constant: {A: 4.36e+31, b: -4.65, Ea: 5.08} + high-P-rate-constant: {A: 1.055e+12, b: 0.5, Ea: 0.086} + Troe: {A: 0.6, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #185; RMG #182 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH3OH(20); CH2OH(18), CH3OH(20); +- equation: H(4) + CH3O(19) (+M) <=> CH3OH(20) (+M) # Reaction 186 + type: falloff + low-P-rate-constant: {A: 4.66e+41, b: -7.44, Ea: 14.08} + high-P-rate-constant: {A: 2.43e+12, b: 0.515, Ea: 0.05} + Troe: {A: 0.7, T3: 100.0, T1: 9.0e+04, T2: 1.0e+04} + efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #186; RMG #183 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH3OH(20); CH3O(19), CH3OH(20); +- equation: H(4) + C2H(21) (+M) <=> C2H2(22) (+M) # Reaction 187 + type: falloff + low-P-rate-constant: {A: 3.75e+33, b: -4.8, Ea: 1.9} + high-P-rate-constant: {A: 1.0e+17, b: -1.0, Ea: 0.0} + Troe: {A: 0.6464, T3: 132.0, T1: 1320.0, T2: 5570.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #187; RMG #184 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), C2H2(22); C2H(21), C2H2(22); +- equation: H(4) + C2H2(22) (+M) <=> C2H3(24) (+M) # Reaction 188 + type: falloff + low-P-rate-constant: {A: 3.8e+40, b: -7.27, Ea: 7.22} + high-P-rate-constant: {A: 5.6e+12, b: 0.0, Ea: 2.4} + Troe: {A: 0.7507, T3: 98.5, T1: 1300.0, T2: 4170.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #188; RMG #185 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), C2H3(24); C2H2(22), C2H3(24); +- equation: H(4) + C2H3(24) (+M) <=> C2H4(26) (+M) # Reaction 189 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3.32} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 0.28} + Troe: {A: 0.782, T3: 208.0, T1: 2660.0, T2: 6100.0} + efficiencies: {Ar: 0.7, CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #189; RMG #186 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), C2H4(26); C2H3(24), C2H4(26); +- equation: H(4) + C2H4(26) (+M) <=> C2H5(27) (+M) # Reaction 190 + type: falloff + low-P-rate-constant: {A: 6.0e+41, b: -7.62, Ea: 6.97} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 1.82} + Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4370.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #190; RMG #187 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), C2H5(27); C2H4(26), C2H5(27); +- equation: H(4) + C2H5(27) (+M) <=> ethane(1) (+M) # Reaction 191 + type: falloff + low-P-rate-constant: {A: 1.99e+41, b: -7.08, Ea: 6.685} + high-P-rate-constant: {A: 5.21e+17, b: -0.99, Ea: 1.58} + Troe: {A: 0.8422, T3: 125.0, T1: 2220.0, T2: 6880.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #191; RMG #188 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), ethane(1); C2H5(27), ethane(1); +- equation: H2(3) + CO(10) (+M) <=> CH2O(15) (+M) # Reaction 192 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 84.35} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 79.6} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #192; RMG #189 + Library reaction: GRI-Mech3.0 + Flux pairs: H2(3), CH2O(15); CO(10), CH2O(15); +- equation: OH(5) + OH(5) (+M) <=> H2O2(8) (+M) # Reaction 193 + type: falloff + low-P-rate-constant: {A: 2.3e+18, b: -0.9, Ea: -1.7} + high-P-rate-constant: {A: 7.4e+13, b: -0.37, Ea: 0.0} + Troe: {A: 0.7346, T3: 94.0, T1: 1760.0, T2: 5180.0} + efficiencies: {CO2(17): 2.0, ethane(1): 3.0, H2(3): 2.0, H2O(28): 6.0, + Ar: 0.7, CH4(16): 2.0} + note: |- + Reaction index: Chemkin #193; RMG #190 + Library reaction: GRI-Mech3.0 + Flux pairs: OH(5), H2O2(8); OH(5), H2O2(8); +- equation: OH(5) + CH3(14) (+M) <=> CH3OH(20) (+M) # Reaction 194 + type: falloff + low-P-rate-constant: {A: 4.0e+36, b: -5.92, Ea: 3.14} + high-P-rate-constant: {A: 2.79e+18, b: -1.43, Ea: 1.33} + Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6390.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #194; RMG #191 + Library reaction: GRI-Mech3.0 + Flux pairs: OH(5), CH3OH(20); CH3(14), CH3OH(20); +- equation: CO(10) + CH(9) (+M) <=> HCCO(23) (+M) # Reaction 195 + type: falloff + low-P-rate-constant: {A: 2.69e+28, b: -3.74, Ea: 1.936} + high-P-rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5757, T3: 237.0, T1: 1650.0, T2: 5070.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #195; RMG #192 + Library reaction: GRI-Mech3.0 + Flux pairs: CO(10), HCCO(23); CH(9), HCCO(23); +- equation: CO(10) + CH2(11) (+M) <=> CH2CO(25) (+M) # Reaction 196 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7.095} + high-P-rate-constant: {A: 8.1e+11, b: 0.5, Ea: 4.51} + Troe: {A: 0.5907, T3: 275.0, T1: 1230.0, T2: 5180.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #196; RMG #193 + Library reaction: GRI-Mech3.0 + Flux pairs: CO(10), CH2CO(25); CH2(11), CH2CO(25); +- equation: H2O(28) + CH2(S)(13) (+M) <=> CH3OH(20) (+M) # Reaction 197 + type: falloff + low-P-rate-constant: {A: 1.88e+38, b: -6.36, Ea: 5.04} + high-P-rate-constant: {A: 4.82e+17, b: -1.16, Ea: 1.145} + Troe: {A: 0.6027, T3: 208.0, T1: 3920.0, T2: 1.02e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0} + note: |- + Reaction index: Chemkin #197; RMG #194 + Library reaction: GRI-Mech3.0 + Flux pairs: H2O(28), CH3OH(20); CH2(S)(13), CH3OH(20); +- equation: CH3(14) + CH3(14) (+M) <=> ethane(1) (+M) # Reaction 198 + type: falloff + low-P-rate-constant: {A: 3.4e+41, b: -7.03, Ea: 2.762} + high-P-rate-constant: {A: 6.77e+16, b: -1.18, Ea: 0.654} + Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 1.0e+04} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #198; RMG #195 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), ethane(1); CH3(14), ethane(1); +- equation: C2H4(26) (+M) <=> H2(3) + C2H2(22) (+M) # Reaction 199 + type: falloff + low-P-rate-constant: {A: 1.58e+51, b: -9.3, Ea: 97.8} + high-P-rate-constant: {A: 8.0e+12, b: 0.44, Ea: 86.77} + Troe: {A: 0.7345, T3: 180.0, T1: 1040.0, T2: 5420.0} + efficiencies: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): 6.0, + H2(3): 2.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #199; RMG #196 + Library reaction: GRI-Mech3.0 + Flux pairs: C2H4(26), H2(3); C2H4(26), C2H2(22); +- equation: H2(3) + CH(9) (+M) <=> CH3(14) (+M) # Reaction 200 + type: falloff + low-P-rate-constant: {A: 4.82e+25, b: -2.8, Ea: 0.59} + high-P-rate-constant: {A: 1.97e+12, b: 0.43, Ea: -0.37} + Troe: {A: 0.578, T3: 122.0, T1: 2540.0, T2: 9360.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, H2O(28): 6.0, ethane(1): 3.0, + H2(3): 2.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #200; RMG #197 + Library reaction: GRI-Mech3.0 + Flux pairs: H2(3), CH3(14); CH(9), CH3(14); +- equation: H(4) + CH2CO(25) (+M) <=> CH2CHO(31) (+M) # Reaction 201 + type: falloff + low-P-rate-constant: {A: 1.012e+42, b: -7.63, Ea: 3.854} + high-P-rate-constant: {A: 4.865e+11, b: 0.422, Ea: -1.755} + Troe: {A: 0.465, T3: 201.0, T1: 1770.0, T2: 5330.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #201; RMG #198 + Library reaction: GRI-Mech3.0 + Flux pairs: H(4), CH2CHO(31); CH2CO(25), CH2CHO(31); +- equation: CH3(14) + C2H5(27) (+M) <=> C3H8(33) (+M) # Reaction 202 + type: falloff + low-P-rate-constant: {A: 2.71e+74, b: -16.82, Ea: 13.065} + high-P-rate-constant: {A: 9.43e+12, b: 0.0, Ea: 0.0} + Troe: {A: 0.1527, T3: 291.0, T1: 2740.0, T2: 7750.0} + efficiencies: {CO2(17): 2.0, CH4(16): 2.0, ethane(1): 3.0, H2(3): 2.0, + H2O(28): 6.0, Ar: 0.7} + note: |- + Reaction index: Chemkin #202; RMG #199 + Library reaction: GRI-Mech3.0 + Flux pairs: CH3(14), C3H8(33); C2H5(27), C3H8(33); +- equation: H(4) + HO2(6) <=> H2O2(8) # Reaction 203 + rate-constant: {A: 5.25069e+09, b: 1.273, Ea: 0.0} + note: |- + Reaction index: Chemkin #203; RMG #200 + Template reaction: R_Recombination + Flux pairs: HO2(6), H2O2(8); H(4), H2O2(8); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O in family R_Recombination. +- equation: H(4) + CH(9) <=> CH2(S)(13) # Reaction 204 + rate-constant: {A: 5.37e+13, b: 0.154, Ea: 0.0} + note: |- + Reaction index: Chemkin #204; RMG #201 + Template reaction: R_Recombination + Flux pairs: CH(9), CH2(S)(13); H(4), CH2(S)(13); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O in family R_Recombination. +- equation: H(4) + HCCO(23) <=> CH2CO(25) # Reaction 205 + rate-constant: {A: 1.1386e+13, b: 0.309, Ea: 0.0} + note: |- + Reaction index: Chemkin #205; RMG #207 + Template reaction: R_Recombination + Flux pairs: HCCO(23), CH2CO(25); H(4), CH2CO(25); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R in family R_Recombination. +- equation: OH(5) + C2H(21) <=> HCCOH(30) # Reaction 206 + rate-constant: {A: 7.7e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #206; RMG #209 + Template reaction: R_Recombination + Flux pairs: OH(5), HCCOH(30); C2H(21), HCCOH(30); + Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R in family R_Recombination. +- equation: H(4) + HCCO(23) <=> HCCOH(30) # Reaction 207 + rate-constant: {A: 2.80515e+12, b: 0.315, Ea: 0.0} + note: |- + Reaction index: Chemkin #207; RMG #210 + Template reaction: R_Recombination + Flux pairs: H(4), HCCOH(30); HCCO(23), HCCOH(30); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O in family R_Recombination. +- equation: HCO(12) + CH3(14) <=> CH3CHO(32) # Reaction 208 + rate-constant: {A: 1.81e+13, b: 0.0, Ea: 0.0} + note: |- + Reaction index: Chemkin #208; RMG #214 + Template reaction: R_Recombination + Flux pairs: HCO(12), CH3CHO(32); CH3(14), CH3CHO(32); + Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training + This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O] + family: R_Recombination +- equation: H(4) + CH2CHO(31) <=> CH3CHO(32) # Reaction 209 + rate-constant: {A: 7.82867e+13, b: 0.063, Ea: 0.0} + note: |- + Reaction index: Chemkin #209; RMG #215 + Template reaction: R_Recombination + Flux pairs: CH2CHO(31), CH3CHO(32); H(4), CH3CHO(32); + Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN in family R_Recombination. +- equation: CH(9) + CH(9) <=> C2H2(22) # Reaction 210 + rate-constant: {A: 9.9813e+10, b: 0.611, Ea: 0.0} + note: |- + Reaction index: Chemkin #210; RMG #258 + Template reaction: R_Recombination + Flux pairs: CH(9), C2H2(22); CH(9), C2H2(22); + Estimated from node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing in family R_Recombination. diff --git a/test/rmgpy/yaml_cantera1Test.py b/test/rmgpy/yaml_cantera1Test.py new file mode 100644 index 00000000000..401da7a2a7b --- /dev/null +++ b/test/rmgpy/yaml_cantera1Test.py @@ -0,0 +1,246 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2026 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +Tests for rmgpy.yaml_cantera1 module. +""" + +import copy +import os +import pytest +import yaml + +from rmgpy.yaml_cantera1 import ( + CanteraWriter1, +) + + +class TestCanteraWriter1: + """Tests for the CanteraWriter1 class.""" + + def test_can_instantiate(self): + """Test that CanteraWriter1 can be instantiated.""" + writer = CanteraWriter1() + assert writer is not None + +class CanteraYamlFileComparer: + """ + For comparing two Cantera YAML files. + This class provides methods to compare species and reactions between the two files. + + Args: + yaml_path_1: Path to the first YAML file, converted from Chemkin by ck2yaml. + yaml_path_2: Path to the second YAML file, written directly by RMG. + """ + yaml_path_1 = None + yaml_path_2 = None + + @pytest.fixture(autouse=True, scope="class") # loaded once per Class + def load_yaml_files(self, request): + """Load the two YAML files to be compared.""" + with open(request.cls.yaml_path_1, 'r') as file: + request.cls.yaml1 = yaml.safe_load(file) + with open(request.cls.yaml_path_2, 'r') as file: + request.cls.yaml2 = yaml.safe_load(file) + + @pytest.fixture(autouse=True) # runs before each test method + def copy_yaml_dicts(self): + """Make deep copies so tests can modify without affecting other tests.""" + self.yaml1 = copy.deepcopy(self.__class__.yaml1) + self.yaml2 = copy.deepcopy(self.__class__.yaml2) + + def testGeneratorsAsExpected(self): + "Check the two yaml files were generated by the expected tools (ck2yaml vs RMG)." + assert self.yaml1['generator'] == 'ck2yaml', "First YAML file should be generated by ck2yaml." + assert self.yaml2['generator'] == 'RMG', "Second YAML file should be generated by RMG." + + def testKeysMatch(self): + """Test that the top-level keys in both YAML files match, except those expected not to.""" + # Remove keys from ck2yaml output that are not present in RMG output + self.yaml1.pop('input-files', None) + self.yaml1.pop('cantera-version', None) + for model in [self.yaml1, self.yaml2]: + for phase in model['phases']: + for reactions_block in phase.get('reactions', []): # for multi-phase mechanisms, reactions are under each phase + assert reactions_block in model, f"Expected reactions block '{reactions_block}' not found in YAML file." + model.pop(reactions_block, None) # Remove reactions block to allow keys to match + assert self.yaml1.keys() == self.yaml2.keys(), "YAML files have different top-level keys." + + def testPhasesMatch(self): + """Test that the phase definitions in both YAML files match.""" + assert len(self.yaml1['phases']) == len(self.yaml2['phases']), "YAML files have different numbers of phases" + + for phase1, phase2 in zip(self.yaml1['phases'], self.yaml2['phases']): + assert phase1['name'] == phase2['name'], f"Phase names do not match: {phase1['name']} vs {phase2['name']}." + assert phase1['thermo'] == phase2['thermo'], f"Thermo definitions for phase {phase1['name']} do not match." + assert phase1.get('transport', '') == phase2.get('transport', ''), f"Transport definitions for phase {phase1['name']} do not match." + assert phase1.get('adjacent-phases', []) == phase2.get('adjacent-phases', []), f"Adjacent phases for phase {phase1['name']} do not match." + assert phase1.get('species', []) == phase2.get('species', []), f"Species lists for phase {phase1['name']} do not match." + assert phase1.get('reactions', []) == phase2.get('reactions', []), f"Reactions blocks for phase {phase1['name']} do not match." + # the ck2yaml has all elements in Titlecase, while RMG lets some isotopes be CI and OI (not Ci and Oi). + assert sorted(phase1.get('elements', [])) == sorted(e.title() for e in phase2.get('elements', [])), f"Element lists for phase {phase1['name']} do not match." + assert phase1.get('state', {}) == phase2.get('state', {}), f"State definitions for phase {phase1['name']} do not match." + + def testElementsMatch(self): + """Test that the element definitions in both YAML files match.""" + ck2yaml_elements = sorted(self.yaml1['elements'], key=lambda e: e['symbol']) + # Put symbol into Titlecase to match ck2yaml's formatting + rmg_elements = [{'symbol': e['symbol'].title(), 'atomic-weight': e['atomic-weight']} for e in self.yaml2['elements']] + # Sort by the 'symbol' key. + rmg_elements = sorted(rmg_elements, key=lambda e: e['symbol']) + # Compare symbols exactly, and atomic weights approximately + assert [e['symbol'] for e in ck2yaml_elements] == [e['symbol'] for e in rmg_elements], \ + "YAML files have different element symbols." + assert [e['atomic-weight'] for e in ck2yaml_elements] == pytest.approx( + [e['atomic-weight'] for e in rmg_elements], abs=1e-3 + ), "YAML files have different element atomic weights." + + def testSpeciesMatch(self): + """Test that species definitions match between the two YAML files.""" + species1 = {s['name']: s for s in self.yaml1['species']} + species2 = {s['name']: s for s in self.yaml2['species']} + assert species1.keys() == species2.keys(), "Species names do not match." + + for name in species1: + s1 = species1[name] + s2 = species2[name] + + # Composition: ck2yaml uses int values, RMG uses float + assert {k: int(v) for k, v in s2['composition'].items()} == s1['composition'], \ + f"Composition mismatch for {name}." + + # Thermo model + assert s1['thermo']['model'] == s2['thermo']['model'], \ + f"Thermo model mismatch for {name}." + + # Temperature ranges and polynomial data + # ck2yaml may collapse single-polynomial NASA7 (e.g. Ar) into one range + # while RMG always writes two polynomials with a midpoint temperature. + t_ranges1 = s1['thermo'].get('temperature-ranges', []) + t_ranges2 = s2['thermo'].get('temperature-ranges', []) + data1 = s1['thermo'].get('data', []) + data2 = s2['thermo'].get('data', []) + + if len(t_ranges1) == 2 and len(t_ranges2) == 3: + # ck2yaml collapsed to single polynomial; RMG has two identical ones + assert t_ranges1[0] == pytest.approx(t_ranges2[0], rel=1e-4), \ + f"Temperature range lower bound mismatch for {name}." + assert t_ranges1[1] == pytest.approx(t_ranges2[2], rel=1e-4), \ + f"Temperature range upper bound mismatch for {name}." + assert len(data1) == 1 and len(data2) == 2, \ + f"Expected 1 vs 2 polynomials for collapsed species {name}." + assert data1[0] == pytest.approx(data2[0], rel=1e-4), \ + f"Thermo polynomial mismatch for {name} (low range)." + assert data1[0] == pytest.approx(data2[1], rel=1e-4), \ + f"Thermo polynomial mismatch for {name} (high range should match low)." + else: + assert t_ranges1 == pytest.approx(t_ranges2, rel=1e-4), \ + f"Temperature ranges mismatch for {name}." + assert len(data1) == len(data2), \ + f"Number of thermo polynomial ranges differs for {name}." + for i, (poly1, poly2) in enumerate(zip(data1, data2)): + assert poly1 == pytest.approx(poly2, rel=1e-4), \ + f"Thermo polynomial {i} mismatch for {name}." + # Ideally thermo data would have notes. + + # RMG includes reference-pressure but ck2yaml does not (when it's non-default) + # (no assertion needed, just noting the known difference) + + # Transport data + assert ('transport' in s1) == ('transport' in s2), f"Transport data presence mismatch for {name}." + if 'transport' in s1 and 'transport' in s2: + t1 = s1['transport'] + t2 = s2['transport'] + assert t1['model'] == t2['model'], f"Transport model mismatch for {name}." + assert t1['geometry'] == t2['geometry'], f"Transport geometry mismatch for {name}." + assert t1.get('well-depth', 0) == pytest.approx( + t2.get('well-depth', 0), rel=1e-3 + ), f"Transport well-depth mismatch for {name}." + assert t1.get('diameter', 0) == pytest.approx( + t2.get('diameter', 0), rel=1e-3 + ), f"Transport diameter mismatch for {name}." + assert t1.get('polarizability', 0) == pytest.approx( + t2.get('polarizability', 0), rel=1e-3 + ), f"Transport polarizability mismatch for {name}." + assert t1.get('dipole', 0) == pytest.approx( + t2.get('dipole', 0), rel=1e-3 + ), f"Transport dipole mismatch for {name}." + assert t1.get('rotational-relaxation', 0) == pytest.approx( + t2.get('rotational-relaxation', 0), rel=1e-3 + ), f"Transport rotational-relaxation mismatch for {name}." + assert t1.get('note', '') == t2.get('note', ''), \ + f"Transport note mismatch for {name}." + + +class TestPreviouslyWrittenCanteraYamlGasOnly(CanteraYamlFileComparer): + """Tests for comparing previously written Cantera YAML files, gas-only mechanism. + + These are stored in the testing data directory. + """ + test_data_folder='test/rmgpy/test_data/yaml_writer_data/' + # generated on the fly in recent functional test + yaml_path_1 = os.path.join(test_data_folder, 'chemkin/chem37.yaml') + yaml_path_2 = os.path.join(test_data_folder, 'cantera1/chem37.yaml') + +class TestRecentlyGeneratedCanteraYamlGasOnly(CanteraYamlFileComparer): + """Tests for comparing recently generated Cantera YAML files, gas-only mechanism. + + These are generated on the fly in the mainTest.py functional test and stored in the testing data directory. + """ + test_data_folder='test/rmgpy/test_data/yaml_writer_data/' + + @pytest.fixture(autouse=True, scope="class") + def find_recent_files(self, request): + """Find the YAML files generated by mainTest.""" + cantera_dir = os.path.join(self.test_data_folder, 'cantera1') + chemkin_dir = os.path.join(self.test_data_folder, 'chemkin') + + if not os.path.exists(cantera_dir) or not os.path.exists(chemkin_dir): + pytest.skip("YAML test data directories not found. Run mainTest first.") + + # Look for specifically named files from mainTest + cantera_file = os.path.join(cantera_dir, 'from_main_test.yaml') + chemkin_file = os.path.join(chemkin_dir, 'from_main_test.yaml') + + if not os.path.exists(cantera_file) or not os.path.exists(chemkin_file): + pytest.skip("from_main_test.yaml files not found. Run mainTest first.") + + request.cls.yaml_path_1 = chemkin_file + request.cls.yaml_path_2 = cantera_file + +@pytest.mark.skip(reason="These files are out of date.") +class TestPreviouslyWrittenCanteraYamlWithSurface(CanteraYamlFileComparer): + """Tests for comparing previously written Cantera YAML files, with surface mechanism. + + These are stored in the testing data directory. + """ + test_data_folder='test/rmgpy/test_data/yaml_writer_data/' + # saved by Prosper in earlier commit + yaml_path_1 = os.path.join(test_data_folder, 'chemkin/chem0047-gas.yaml') + yaml_path_2 = os.path.join(test_data_folder, 'cantera1/chem47.yaml') diff --git a/test/rmgpy/yaml_cantera2Test.py b/test/rmgpy/yaml_cantera2Test.py new file mode 100644 index 00000000000..747ca33578b --- /dev/null +++ b/test/rmgpy/yaml_cantera2Test.py @@ -0,0 +1,404 @@ +#!/usr/bin/env python3 + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + + +import cantera as ct +import os +import shutil +import numpy as np +import pytest + +from rmgpy.species import Species +from rmgpy.reaction import Reaction +from rmgpy.kinetics import ( + Arrhenius, + PDepArrhenius, + MultiArrhenius, + Chebyshev, + Troe, + Lindemann, + ThirdBody, +) +from rmgpy.thermo import NASA, NASAPolynomial +from rmgpy.transport import TransportData +from rmgpy.yaml_cantera2 import ( + CanteraWriter2, + save_cantera_files, + species_to_dict, + reaction_to_dict_list, + generate_cantera_data +) + + +class TestCanteraWriter2: + + def setup_method(self): + """ + Create a temporary directory for file I/O tests. + """ + base_dir = os.path.dirname(os.path.abspath(__file__)) + self.tmp_dir = os.path.join(base_dir, 'tmp') + + # Ensure a clean start: delete if exists, then create + if os.path.exists(self.tmp_dir): + shutil.rmtree(self.tmp_dir) + os.makedirs(self.tmp_dir) + + def teardown_method(self): + """ + Clean up the temporary directory after tests. + """ + shutil.rmtree(self.tmp_dir) + + + def _create_dummy_species(self, label, formula, index=-1): + """Helper to create a functional RMG Species object with thermo/transport""" + sp = Species(label=label).from_smiles(formula) + sp.index = index + coeffs = [1.0, 0.0, 0.0, 0.0, 0.0, -100.0, 1.0] + poly_low = NASAPolynomial(coeffs=coeffs, Tmin=(200, 'K'), Tmax=(1000, 'K')) + poly_high = NASAPolynomial(coeffs=coeffs, Tmin=(1000, 'K'), Tmax=(6000, 'K')) + sp.thermo = NASA(polynomials=[poly_low, poly_high], Tmin=(200, 'K'), Tmax=(6000, 'K')) + num_atoms = len(sp.molecule[0].atoms) + if num_atoms == 1: + shape_idx = 0 + elif num_atoms == 2: + shape_idx = 1 + else: + shape_idx = 2 + sp.transport_data = TransportData( + shapeIndex=shape_idx, + sigma=(3.0, 'angstrom'), + epsilon=(100.0, 'K'), + dipoleMoment=(1.7, 'De'), + polarizability=(0.0, 'angstrom^3'), + rotrelaxcollnum=1.0 + ) + return sp + + def test_species_to_dict_standard(self): + """Test conversion of a standard gas species.""" + sp = self._create_dummy_species("H2", "[H][H]", index=1) + d = species_to_dict(sp, [sp]) + + assert d['name'] == "H2(1)" + assert 'composition' in d + assert d['thermo']['model'] == 'NASA7' + assert len(d['thermo']['data']) == 2 + + # Verify Transport + assert 'transport' in d + assert d['transport']['model'] == 'gas' + assert d['transport']['geometry'] == 'linear' + # Diameter should be in angstroms ( https://cantera.org/dev/yaml/species.html#gas-transport ) + assert np.isclose(d['transport']['diameter'], 3.0) # Angstroms + assert np.isclose(d['transport']['dipole'], 1.7) # Debye + assert np.isclose(d['transport']['well-depth'], 100.0) # Kelvin + assert np.isclose(d['transport']['rotational-relaxation'], 1.0) + + def test_reaction_to_dict_arrhenius(self): + """Test standard Arrhenius kinetics.""" + r = self._create_dummy_species("R", "[CH2]O", index=1) + p = self._create_dummy_species("P", "C[O]", index=2) + rxn = Reaction( + reactants=[r], products=[p], + kinetics=Arrhenius(A=(1e10, "s^-1"), n=0.5, Ea=(10, "kJ/mol"), T0=(1, "K")) + ) + + entries = reaction_to_dict_list(rxn, species_list=[r, p]) + assert len(entries) == 1 + data = entries[0] + + assert data['equation'] == "R(1) <=> P(2)" + assert 'rate-constant' in data + assert np.isclose(data['rate-constant']['A'], 1e10) + assert np.isclose(data['rate-constant']['b'], 0.5) + assert np.isclose(data['rate-constant']['Ea'], 10000.0) + + def test_reaction_to_dict_duplicates(self): + """Test that MultiKinetics objects result in multiple YAML entries.""" + r = self._create_dummy_species("R", "[H]", index=1) + k1 = Arrhenius(A=(1e10, "s^-1"), n=0, Ea=(0, "J/mol"), T0=(1, "K")) + k2 = Arrhenius(A=(2e10, "s^-1"), n=0, Ea=(0, "J/mol"), T0=(1, "K")) + + rxn = Reaction( + reactants=[r], products=[r], + kinetics=MultiArrhenius(arrhenius=[k1, k2]), + duplicate=True + ) + + entries = reaction_to_dict_list(rxn, species_list=[r]) + assert len(entries) == 2 + assert entries[0]['rate-constant']['A'] == 1e10 + assert entries[1]['rate-constant']['A'] == 2e10 + assert entries[0].get('duplicate') is True + + def test_reaction_to_dict_troe(self): + """Test Falloff/Troe serialization.""" + r = self._create_dummy_species("R", "[H]", index=1) + M = self._create_dummy_species("M", "[Ar]", index=-1) + + # Troe + k_high = Arrhenius(A=(1e14, "s^-1"), n=0, Ea=(10, "kJ/mol"), T0=(1, "K")) + k_low = Arrhenius(A=(1e20, "cm^3/(mol*s)"), n=0, Ea=(10, "kJ/mol"), T0=(1, "K")) + + troe = Troe( + arrheniusHigh=k_high, arrheniusLow=k_low, + alpha=0.5, T3=(100, "K"), T1=(200, "K"), T2=(300, "K"), + efficiencies={M.molecule[0]: 2.0} + ) + + rxn = Reaction(reactants=[r], products=[r], kinetics=troe) + entries = reaction_to_dict_list(rxn, species_list=[r, M]) + data = entries[0] + + assert data['type'] == 'falloff' + assert 'Troe' in data + assert data['Troe']['A'] == 0.5 + assert data['Troe']['T2'] == 300.0 + # Efficiencies should map label -> val + assert data['efficiencies'] == {"M": 2.0} + + def test_generate_cantera_data_detects_plasma(self): + """Test that the writer detects 'e' and sets thermo: plasma.""" + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + + # Case 1: No Electron + data = generate_cantera_data([h2], [], is_plasma=False) + phase = data['phases'][0] + assert phase['thermo'] == 'ideal-gas' + assert phase['transport'] == 'mixture-averaged' + + def test_full_integration_plasma_model(self): + """ + Create a comprehensive RMG model, write it to disk, and load it in Cantera + to ensure all fields are valid and parsed correctly. + """ + + # 1. Create Model Components + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + h = self._create_dummy_species("H", "[H]", index=2) + ch4 = self._create_dummy_species("CH4", "C", index=3) + oh = self._create_dummy_species("OH", "[OH]", index=4) + ar = self._create_dummy_species("Ar", "[Ar]", index=-1) + + species = [h2, h, ch4, oh, ar] + + r1 = Reaction( + reactants=[h2], products=[h, h], + kinetics=Arrhenius(A=(1e13, "s^-1"), n=0, Ea=(400, "kJ/mol"), T0=(1, "K")) + ) + + r2 = Reaction( + reactants=[h, h], products=[h2], + kinetics=ThirdBody( + arrheniusLow=Arrhenius(A=(1e18, "cm^6/(mol^2*s)"), n=-1, Ea=(0, "J/mol"), T0=(1, "K")), + efficiencies={ar.molecule[0]: 0.7} + ) + ) + + reactions = [r1, r2] + + # 2. Mock RMG Object Structure + # The writer expects: rmg.output_directory and rmg.reaction_model.core + class MockCore: + def __init__(self): + self.species = species + self.reactions = reactions + + class MockModel: + def __init__(self): + self.core = MockCore() + self.edge = MockCore() # Empty for now + + class MockRMG: + def __init__(self, out_dir): + self.output_directory = out_dir + self.reaction_model = MockModel() + self.save_edge_species = False + + mock_rmg = MockRMG(self.tmp_dir) + save_cantera_files(mock_rmg) + + yaml_file = os.path.join(self.tmp_dir, "cantera2", "chem.yaml") + versioned_file = os.path.join(self.tmp_dir, "cantera2", "chem0005.yaml") + assert os.path.exists(yaml_file) + assert os.path.exists(versioned_file) + + try: + sol = ct.Solution(yaml_file) + except Exception as e: + pytest.fail(f"Cantera failed to load the generated YAML: {e}") + + assert sol.n_species == 5 + + assert sol.n_reactions == 2 + + ct_r2 = sol.reaction(1) + assert "three-body" in ct_r2.reaction_type or "ThreeBody" in ct_r2.reaction_type + assert np.isclose(ct_r2.third_body.efficiencies["Ar"], 0.7) + + def test_reaction_to_dict_pdep_arrhenius(self): + """Test Pressure-Dependent Arrhenius (PLOG) structure.""" + r = self._create_dummy_species("R", "[CH2]O", index=1) + p = self._create_dummy_species("P", "C[O]", index=2) + + k_low = Arrhenius(A=(1e10, "s^-1"), n=0, Ea=(10, "kJ/mol"), T0=(1, "K")) + k_high = Arrhenius(A=(1e12, "s^-1"), n=0, Ea=(15, "kJ/mol"), T0=(1, "K")) + + pdep = PDepArrhenius( + pressures=([0.1, 1.0], "atm"), + arrhenius=[k_low, k_high], + ) + + rxn = Reaction(reactants=[r], products=[p], kinetics=pdep) + + entries = reaction_to_dict_list(rxn, species_list=[r, p]) + data = entries[0] + + assert data['type'] == 'pressure-dependent-Arrhenius' + rates = data['rate-constants'] + assert len(rates) == 2 + + assert np.isclose(rates[0]['P'], 0.1 * 101325.0) + assert np.isclose(rates[0]['A'], 1e10) + assert np.isclose(rates[0]['Ea'], 10000.0) + + assert np.isclose(rates[1]['P'], 1.0 * 101325.0) + assert np.isclose(rates[1]['A'], 1e12) + assert np.isclose(rates[1]['Ea'], 15000.0) + + def test_reaction_to_dict_chebyshev(self): + """Test Chebyshev kinetics structure.""" + r = self._create_dummy_species("R", "[H]", index=1) + + # 2x2 Coefficients matrix + coeffs = np.array([[1.0, 2.0], [3.0, 4.0]]) + cheb = Chebyshev( + Tmin=(300, "K"), Tmax=(2000, "K"), + Pmin=(0.01, "atm"), Pmax=(100, "atm"), + coeffs=coeffs, + kunits="s^-1" + ) + + rxn = Reaction(reactants=[r], products=[r], kinetics=cheb) + + entries = reaction_to_dict_list(rxn, species_list=[r]) + data = entries[0] + + assert data['type'] == 'Chebyshev' + + assert np.allclose(data['temperature-range'], [300.0, 2000.0]) + assert np.allclose(data['pressure-range'], [0.01 * 101325.0, 100 * 101325.0]) + assert np.allclose(data['data'], coeffs) + + def test_reaction_to_dict_lindemann(self): + """Test Lindemann (Falloff without Troe parameters).""" + r = self._create_dummy_species("R", "[H]", index=1) + M = self._create_dummy_species("M", "[Ar]", index=-1) + + k_high = Arrhenius(A=(1e14, "s^-1"), n=0, Ea=(10, "kJ/mol"), T0=(1, "K")) + k_low = Arrhenius(A=(1e21, "cm^3/(mol*s)"), n=0, Ea=(10, "kJ/mol"), T0=(1, "K")) + lind = Lindemann( + arrheniusHigh=k_high, + arrheniusLow=k_low, + efficiencies={M.molecule[0]: 5.0}, + ) + rxn = Reaction(reactants=[r], products=[r], kinetics=lind) + entries = reaction_to_dict_list(rxn, species_list=[r, M]) + data = entries[0] + + assert data['type'] == 'falloff' + assert 'high-P-rate-constant' in data + assert 'low-P-rate-constant' in data + assert np.isclose(data['high-P-rate-constant']['A'], 1e14) + assert np.isclose(data['low-P-rate-constant']['A'], 1e15) + assert data['efficiencies'] == {"M": 5.0} + assert 'Troe' not in data + + def test_cantera_writer_class_listener(self): + """ + Test the CanteraWriter2 class directly to ensure it correctly initializes + subdirectories and triggers the save on update(). + """ + writer = CanteraWriter2(self.tmp_dir) + cantera_dir = os.path.join(self.tmp_dir, 'cantera2') + assert os.path.exists(cantera_dir) + assert os.path.isdir(cantera_dir) + + mock_rmg = self._create_dummy_model() + writer.update(mock_rmg) + + versioned_file = os.path.join(cantera_dir, 'chem0002.yaml') + latest_file = os.path.join(cantera_dir, 'chem.yaml') + + assert os.path.exists(versioned_file) + assert os.path.exists(latest_file) + + with open(latest_file, 'r') as f: + content = f.read() + assert "generator: RMG-Py CanteraWriter2" in content + assert "phases:" in content + assert "species:" in content + + def _create_dummy_model(self): + """Creates a mock object structure resembling RMG.reaction_model""" + + # 1. Species + sp_H2 = self._create_dummy_species("H2", "[H][H]", index=1) + sp_H = self._create_dummy_species("H", "[H]", index=2) + species_list = [sp_H2, sp_H] + + # 2. Reactions + rxn_arr = Reaction( + reactants=[sp_H2], products=[sp_H, sp_H], + kinetics=Arrhenius(A=(1e13, "s^-1"), n=0.0, Ea=(200, "kJ/mol"), T0=(1, "K")) + ) + reaction_list = [rxn_arr] + + # Mock Object Structure + class MockCore: + def __init__(self, s, r): + self.species = s + self.reactions = r + + class MockModel: + def __init__(self, core): + self.core = core + self.edge = MockCore([], []) + self.output_species_list = [] + self.output_reaction_list = [] + + class MockRMG: + def __init__(self, out_dir, model): + self.output_directory = out_dir + self.reaction_model = model + self.save_edge_species = False + + return MockRMG(self.tmp_dir, MockModel(MockCore(species_list, reaction_list))) diff --git a/test/rmgpy/yaml_writer/compare_yaml_outputs.py b/test/rmgpy/yaml_writer/compare_yaml_outputs.py new file mode 100644 index 00000000000..b5634792250 --- /dev/null +++ b/test/rmgpy/yaml_writer/compare_yaml_outputs.py @@ -0,0 +1,228 @@ +import os +import yaml +import pandas as pd +import re +from collections import Counter + +class YamlAnalyst: + def __init__(self, path_to_yaml_file): + self.path_to_yaml_file = path_to_yaml_file + + def get_absolute_path(self): + # If path is already absolute, use it; otherwise join with cwd + if os.path.isabs(self.path_to_yaml_file): + return self.path_to_yaml_file + return os.path.join(os.getcwd(), self.path_to_yaml_file) + + def load_yaml_file(self): + with open(self.get_absolute_path(), 'r') as file: + return yaml.safe_load(file) + + def get_species(self): + return self.load_yaml_file()['species'] + + def get_species_count(self): + return len(self.get_species()) + + def get_species_names(self): + return [specie['name'] for specie in self.get_species()] + + def get_species_count_per_phase(self): + return {f"specie_count_{phase['name']}": len(phase['species']) for phase in self.load_yaml_file()['phases']} + + def get_reactions_dict(self): + reactions_dict = {} + data = self.load_yaml_file() + for key, values in data.items(): + if key in [f"{phase['name']}-reactions" for phase in data['phases']]: + reactions_dict[key] = data[key] + elif key == 'gas_reactions': + reactions_dict['gas_reactions'] = data['gas_reactions'] + elif key == 'surface_reactions': + reactions_dict['surface_reactions'] = data['surface_reactions'] + elif key == 'reactions': + # Gas-only mechanisms use plain 'reactions' key + reactions_dict['reactions'] = data['reactions'] + return reactions_dict + + def create_reaction_df(self, reactions): + data = [] + for reaction in reactions: + row = {'equation': reaction['equation']} + if 'rate-constant' in reaction: + row.update(reaction['rate-constant']) + elif 'sticking-coefficient' in reaction: + row.update(reaction['sticking-coefficient']) + data.append(row) + return pd.DataFrame(data) + def get_reaction_df(self): + reaction_dfs = {key: self.create_reaction_df(value) for key, value in self.get_reactions_dict().items()} + return reaction_dfs + + def get_reaction_count(self): + return {key: len(value) for key, value in self.get_reactions_dict().items()} + +class CompareYaml: + ''' + Compare two YAML files. + + Args: + yaml_path_1: Path to the first YAML file. + yaml_path_2: Path to the second YAML file. + ''' + def __init__(self, yaml_path_1, yaml_path_2): + self.yaml1 = YamlAnalyst(yaml_path_1) + self.yaml2 = YamlAnalyst(yaml_path_2) + + def compare_species_count(self): + count1 = self.yaml1.get_species_count() + count2 = self.yaml2.get_species_count() + if count1 - count2 == 0: + return True + else: + return False + + def compare_species_names(self): + names1 = set(self.yaml1.get_species_names()) + names2 = set(self.yaml2.get_species_names()) + if set(names1) == set(names2): + return True + else: + return False + + def compare_species_count_per_phase(self): + count_per_phase1 = self.yaml1.get_species_count_per_phase() + count_per_phase2 = self.yaml2.get_species_count_per_phase() + phase_names1 = [phase['name'] for phase in self.yaml1.load_yaml_file()['phases']] + phase_names2 = [phase['name'] for phase in self.yaml2.load_yaml_file()['phases']] + all_phase_names = set(phase_names1).union(set(phase_names2)) + count_diff = {'gas': count_per_phase1[f"specie_count_{phase_names1[0]}"] - count_per_phase2[f"specie_count_{phase_names2[0]}"], + 'surface': count_per_phase1[f"specie_count_{phase_names1[1]}"] - count_per_phase2[f"specie_count_{phase_names2[1]}"] + } + if count_diff['gas'] == 0 and count_diff['surface'] == 0: + return True + else: + return False + + def normalize_equation(self, equation): + def process_side(side): + # Extract and remove (+M) or +M third-body markers + has_third_body = False + side_clean = side.strip() + if '(+M)' in side_clean: + has_third_body = True + side_clean = side_clean.replace('(+M)', '').strip() + elif side_clean.strip().endswith('+ M'): + has_third_body = True + side_clean = side_clean.rsplit('+ M', 1)[0].strip() + + components = side_clean.split('+') + expanded = [] + for component in components: + component = component.strip() + if not component: + continue + # Match optional integer coefficient prefix (e.g. "2 CH3(14)") + m = re.match(r'^(\d+)\s+(.+)$', component) + if m: + count = int(m.group(1)) + species = m.group(2).strip() + expanded.extend([species] * count) + else: + expanded.append(component) + + result = ' + '.join(sorted(expanded)) + if has_third_body: + result += ' (+M)' + return result + + # Handle both reversible (<=>) and irreversible (=>) reactions + if '<=>' in equation: + reactants, products = equation.split('<=>') + separator = '<=>' + elif '=>' in equation: + reactants, products = equation.split('=>') + separator = '=>' + else: + raise ValueError(f"Unknown reaction format: {equation}") + + normalized_reactants = process_side(reactants) + normalized_products = process_side(products) + return f"{normalized_reactants} {separator} {normalized_products}" + + def compare_reactions(self): + """Compare reactions between two YAML files. + + First checks that reaction counts and normalized equations match. + Then uses Cantera to load both files and compares forward rate + constants at a reference state to verify kinetic equivalence, + since the two files may use different unit systems internally. + """ + import cantera as ct + import numpy as np + + reactions1 = self.yaml1.get_reaction_df() + reactions2 = self.yaml2.get_reaction_df() + + # Check if total reaction counts match + count1 = sum(len(df) for df in reactions1.values()) + count2 = sum(len(df) for df in reactions2.values()) + if count1 != count2: + return False + + # Collect all normalized equations from each file (using Counter to handle duplicates) + all_eqs_1 = Counter() + all_eqs_2 = Counter() + for key, df in reactions1.items(): + all_eqs_1.update(df['equation'].apply(self.normalize_equation)) + for key, df in reactions2.items(): + all_eqs_2.update(df['equation'].apply(self.normalize_equation)) + + # Check that all reaction equations are present in both files + if all_eqs_1 != all_eqs_2: + return False + + # Use Cantera to compare actual rate constants, since the two files + # may store A/Ea values in different unit systems + yaml1_path = self.yaml1.get_absolute_path() + yaml2_path = self.yaml2.get_absolute_path() + try: + gas1 = ct.Solution(yaml1_path) + gas2 = ct.Solution(yaml2_path) + except Exception as e: + # If Cantera can't load the files, fall back to equation-only comparison + print(f"Warning: Cantera failed to load one or both files: {e}") + print(f"Falling back to equation-only comparison") + return True + + # Compare at a reference state + T, P = 1000.0, ct.one_atm + # Build a composition string from species common to both + species_names = [s.name for s in gas1.species()] + if len(species_names) >= 2: + comp = f"{species_names[0]}:0.5, {species_names[1]}:0.5" + else: + comp = f"{species_names[0]}:1.0" + + gas1.TPX = T, P, comp + gas2.TPX = T, P, comp + + kf1 = gas1.forward_rate_constants + kf2 = gas2.forward_rate_constants + + # Use relative tolerance for comparison; allow 1% difference + # to account for Chemkin format precision loss + result = np.allclose(kf1, kf2, rtol=0.01, atol=1e-50) + + if not result: + # Find which reactions differ + diff_mask = ~np.isclose(kf1, kf2, rtol=0.01, atol=1e-50) + diff_indices = np.where(diff_mask)[0] + print(f"\n{len(diff_indices)} reactions have mismatched rate constants:") + for idx in diff_indices[:5]: # Show first 5 + rxn1 = gas1.reaction(int(idx)) + rxn2 = gas2.reaction(int(idx)) + print(f" Reaction {idx}: {rxn1.equation}") + print(f" RMG kf: {kf1[idx]:.6e}, CK kf: {kf2[idx]:.6e}, ratio: {kf1[idx]/kf2[idx] if kf2[idx] != 0 else 'inf':.4f}") + + return result diff --git a/test/rmgpy/yaml_writer/test_yaml.py b/test/rmgpy/yaml_writer/test_yaml.py new file mode 100644 index 00000000000..9fa3f020db4 --- /dev/null +++ b/test/rmgpy/yaml_writer/test_yaml.py @@ -0,0 +1,28 @@ +from compare_yaml_outputs import CompareYaml +import os +import pytest + +@pytest.fixture(scope="module") +def compare_manager(): + '''Create instance of a Compare Yaml before each test''' + test_data_folder='test/rmgpy/test_data/yaml_writer_data/' + # saved by Prosper in earlier commit + yaml_path_1 = os.path.join(test_data_folder, 'chemkin/chem0047-gas.yaml') + yaml_path_2 = os.path.join(test_data_folder, 'cantera/chem47.yaml') + + # generated on the fly in recent functional test + yaml_path_1 = os.path.join(test_data_folder, 'chemkin/chem37.yaml') + yaml_path_2 = os.path.join(test_data_folder, 'cantera/chem37.yaml') + return CompareYaml(yaml_path_1, yaml_path_2) + +def test_compare_number_of_species(compare_manager): + assert compare_manager.compare_species_count() == True + +def test_compare_species_names(compare_manager): + assert compare_manager.compare_species_names() == True + +def test_compare_species_count_per_phase(compare_manager): + assert compare_manager.compare_species_count_per_phase() == True + +def test_compare_reactions(compare_manager): + assert compare_manager.compare_reactions() == True \ No newline at end of file