diff --git a/arkane/common.py b/arkane/common.py index a706417b88..938364ce49 100644 --- a/arkane/common.py +++ b/arkane/common.py @@ -695,8 +695,8 @@ def get_principal_moments_of_inertia(coords, numbers=None, symbols=None): tuple: The corresponding principal axes. """ tensor0 = get_moment_of_inertia_tensor(coords=coords, numbers=numbers, symbols=symbols) - # Since tensor0 is real and symmetric, diagonalization is always possible - principal_moments_of_inertia, axes = np.linalg.eig(tensor0) + # tensor0 is real and symmetric by construction; use eigh so eigenvalues are guaranteed real. + principal_moments_of_inertia, axes = np.linalg.eigh(tensor0) principal_moments_of_inertia, axes = zip(*sorted(zip(np.ndarray.tolist(principal_moments_of_inertia), np.ndarray.tolist(axes)), reverse=True)) return principal_moments_of_inertia, axes diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index 9aac0dcabf..ecf6c9a88c 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -2101,23 +2101,32 @@ def save_transport_file(path, species): )) -def save_chemkin_file(path, species, reactions, verbose=True, check_for_duplicates=True): +def save_chemkin_file(path, species, reactions, verbose=True, check_for_duplicates=True, + elements_in_use=None): """ Save a Chemkin input file to `path` on disk containing the provided lists of `species` and `reactions`. If check_for_duplicates is False then we don't check for unlabeled duplicate reactions, thus saving time (eg. if you are sure you've already labeled them as duplicate). + + ``elements_in_use`` is a set of :class:`Element` singletons used to write the + ELEMENTS section. If ``None``, it is computed from ``species`` via + :meth:`rmgpy.rmg.model.ReactionModel.get_elements`. """ # Check for duplicate if check_for_duplicates: mark_duplicate_reactions(reactions) + if elements_in_use is None: + from rmgpy.rmg.model import ReactionModel + elements_in_use = ReactionModel(species=species).get_elements() + f = open(path, 'w') sorted_species = sorted(species, key=lambda species: species.index) # Elements section - write_elements_section(f) + write_elements_section(f, elements_in_use) # Species section f.write('SPECIES\n') @@ -2217,14 +2226,15 @@ def save_chemkin_surface_file(path, species, reactions, verbose=True, check_for_ _chemkin_reaction_count = None -def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, transport_path=None, +def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, transport_path=None, save_edge_species=False): """ Save a Chemkin file for the current model as well as any desired output - species and reactions to `path`. If `save_edge_species` is True, then + species and reactions to `path`. If `save_edge_species` is True, then a chemkin file and dictionary file for the core AND edge species and reactions will be saved. It also saves verbose versions of each file. """ + from rmgpy.rmg.model import ReactionModel if save_edge_species: species_list = reaction_model.core.species + reaction_model.edge.species rxn_list = reaction_model.core.reactions + reaction_model.edge.reactions @@ -2232,6 +2242,9 @@ def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, trans species_list = reaction_model.core.species + reaction_model.output_species_list rxn_list = reaction_model.core.reactions + reaction_model.output_reaction_list + # Same elements list for all files (core and edge) + elements_in_use = ReactionModel(species=species_list).get_elements() + if any([s.contains_surface_site() for s in reaction_model.core.species]): # it's a surface model root, ext = os.path.splitext(path) @@ -2258,19 +2271,23 @@ def save_chemkin(reaction_model, path, verbose_path, dictionary_path=None, trans gas_rxn_list.append(r) # We should already have marked everything as duplicates by now so use check_for_duplicates=False - save_chemkin_file(gas_path, gas_species_list, gas_rxn_list, verbose=False, check_for_duplicates=False) + save_chemkin_file(gas_path, gas_species_list, gas_rxn_list, verbose=False, + check_for_duplicates=False, elements_in_use=elements_in_use) save_chemkin_surface_file(surface_path, surface_species_list, surface_rxn_list, verbose=False, check_for_duplicates=False, surface_site_density=reaction_model.surface_site_density) logging.info('Saving annotated version of Chemkin files...') - save_chemkin_file(gas_verbose_path, gas_species_list, gas_rxn_list, verbose=True, check_for_duplicates=False) + save_chemkin_file(gas_verbose_path, gas_species_list, gas_rxn_list, verbose=True, + check_for_duplicates=False, elements_in_use=elements_in_use) save_chemkin_surface_file(surface_verbose_path, surface_species_list, surface_rxn_list, verbose=True, check_for_duplicates=False, surface_site_density=reaction_model.surface_site_density) else: # Gas phase only - save_chemkin_file(path, species_list, rxn_list, verbose=False, check_for_duplicates=False) + save_chemkin_file(path, species_list, rxn_list, verbose=False, + check_for_duplicates=False, elements_in_use=elements_in_use) logging.info('Saving annotated version of Chemkin file...') - save_chemkin_file(verbose_path, species_list, rxn_list, verbose=True, check_for_duplicates=False) + save_chemkin_file(verbose_path, species_list, rxn_list, verbose=True, + check_for_duplicates=False, elements_in_use=elements_in_use) if dictionary_path: save_species_dictionary(dictionary_path, species_list) if transport_path: @@ -2345,27 +2362,26 @@ def save_chemkin_files(rmg, config=None): shutil.copy2(this_chemkin_path, latest_chemkin_path) -def write_elements_section(f): +def write_elements_section(f, elements_in_use): """ - Write the ELEMENTS section of the chemkin file. This file currently lists - all elements and isotopes available in RMG. It may become useful in the future - to only include elements/isotopes present in the current RMG run. + Write the ELEMENTS section of the chemkin file. Only elements present in + ``elements_in_use`` (a set of :class:`Element` singletons) are emitted. Isotopes + (D, T, CI, OI) and the surface site X are written only when actually used. """ + from rmgpy.molecule.element import H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, C13, O18, X s = 'ELEMENTS\n' - - # map of isotope elements with chemkin-compatible element representation: - elements = ('H', ('H', 2), ('H', 3), 'C', ('C', 13), 'O', ('O', 18), 'N', 'Ne', 'Ar', 'He', 'Si', 'S', - 'F', 'Cl', 'Br', 'I') - for el in elements: - if isinstance(el, tuple): - symbol, isotope = el - chemkin_name = get_element(symbol, isotope=isotope).chemkin_name - mass = 1000 * get_element(symbol, isotope=isotope).mass - s += '\t{0} /{1:.3f}/\n'.format(chemkin_name, mass) - else: - s += '\t' + el + '\n' - s += '\tX /195.083/\n' + builtin_elements = [(H, 'H'), (C, 'C'), (O, 'O'), (N, 'N'), (Ne, 'Ne'), (Ar, 'Ar'), + (He, 'He'), (Si, 'Si'), (S, 'S'), (F, 'F'), (Cl, 'Cl'), (Br, 'Br'), (I, 'I')] + for element, symbol in builtin_elements: + if element in elements_in_use: + s += f'\t{symbol}\n' + for isotope in (D, T, C13, O18): + if isotope in elements_in_use: + mass = 1000 * isotope.mass + s += f'\t{isotope.chemkin_name} /{mass:.3f}/\n' + if X in elements_in_use: + s += '\tX /195.083/\n' s += 'END\n\n' f.write(s) @@ -2397,6 +2413,7 @@ class ChemkinWriter(object): super(ChemkinWriter, self).__init__() self.config = config make_output_subdirectory(output_directory, 'chemkin') + make_output_subdirectory(output_directory, 'cantera_from_ck') def update(self, rmg): if self.config is not None and not self.config.should_write( diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 63e1d278f1..229545f3c9 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -322,29 +322,48 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False): if not self.kinetics: raise Exception('Cantera reaction cannot be created because there was no kinetics.') + # Build an equation string from the stoichiometry dicts. + # Passing equation= to ct.Reaction avoids a Cantera API bug where any + # species present in both reactants and products dicts is misidentified + # as a third-body collider, corrupting input_data with spurious + # 'efficiencies' and doubled stoichiometry in the equation string. + # Third-body reaction types (ThirdBody/Troe/Lindemann) are exempt: they + # require the third_body= keyword and their species do not appear on + # both sides, so the bug does not affect them. + def _ct_equation(reactants, products, reversible): + def fmt(d): + return " + ".join( + f"{stoich} {name}" if stoich > 1 else name + for name, stoich in d.items() + ) + arrow = " <=> " if reversible else " => " + return fmt(reactants) + arrow + fmt(products) + + ct_equation = _ct_equation(ct_reactants, ct_products, self.reversible) + # Create the Cantera reaction object, # with the correct type of kinetics object # but don't actually set its kinetics (we do that at the end) if isinstance(self.kinetics, Arrhenius): # Create an Elementary Reaction if isinstance(self.kinetics, SurfaceArrhenius): # SurfaceArrhenius inherits from Arrhenius - ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.InterfaceArrheniusRate()) + ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.InterfaceArrheniusRate()) else: - ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ArrheniusRate()) + ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.ArrheniusRate()) elif isinstance(self.kinetics, MultiArrhenius): # Return a list of elementary reactions which are duplicates - ct_reaction = [ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ArrheniusRate()) + ct_reaction = [ct.Reaction(equation=ct_equation, rate=ct.ArrheniusRate()) for arr in self.kinetics.arrhenius] elif isinstance(self.kinetics, PDepArrhenius): - ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.PlogRate()) + ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.PlogRate()) elif isinstance(self.kinetics, MultiPDepArrhenius): - ct_reaction = [ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.PlogRate()) + ct_reaction = [ct.Reaction(equation=ct_equation, rate=ct.PlogRate()) for arr in self.kinetics.arrhenius] elif isinstance(self.kinetics, Chebyshev): - ct_reaction = ct.Reaction(reactants=ct_reactants, products=ct_products, rate=ct.ChebyshevRate()) + ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.ChebyshevRate()) elif isinstance(self.kinetics, ThirdBody): if ct_collider: @@ -393,18 +412,10 @@ def to_cantera(self, species_list=None, use_chemkin_identifier=False): ) elif isinstance(self.kinetics, SurfaceArrhenius): - ct_reaction = ct.Reaction( - reactants=ct_reactants, - products=ct_products, - rate=ct.InterfaceArrheniusRate() - ) + ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.InterfaceArrheniusRate()) elif isinstance(self.kinetics, StickingCoefficient): - ct_reaction = ct.Reaction( - reactants=ct_reactants, - products=ct_products, - rate=ct.StickingArrheniusRate() - ) + ct_reaction = ct.Reaction(equation=ct_equation, rate=ct.StickingArrheniusRate()) else: raise NotImplementedError(f"Unable to set cantera kinetics for {self.kinetics}") diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index de65508cd1..5e41cca631 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -824,12 +824,25 @@ def register_listeners(self, requires_rms=False): if cfg_chemkin.enabled: self.attach(ChemkinWriter(self.output_directory, cfg_chemkin)) + else: + for stale in ("chemkin", "cantera_from_ck"): + stale_dir = os.path.join(self.output_directory, stale) + if os.path.isdir(stale_dir): + shutil.rmtree(stale_dir) if cfg_rms.enabled: self.attach(RMSWriter(self.output_directory, cfg_rms)) if cfg_cantera1.enabled: self.attach(CanteraWriter1(self.output_directory, cfg_cantera1)) + else: + stale_dir = os.path.join(self.output_directory, "cantera1") + if os.path.isdir(stale_dir): + shutil.rmtree(stale_dir) if cfg_cantera2.enabled: self.attach(CanteraWriter2(self.output_directory, cfg_cantera2)) + else: + stale_dir = os.path.join(self.output_directory, "cantera2") + if os.path.isdir(stale_dir): + shutil.rmtree(stale_dir) if cfg_html.enabled: self.attach(OutputHTMLWriter(self.output_directory, cfg_html)) @@ -1346,6 +1359,16 @@ def execute(self, initialize=True, **kwargs): if os.path.exists(annotated): self.generate_cantera_files_from_chemkin(annotated) + # Strip transport notes from the non-annotated ck2yaml file to match the non-verbose RMG writers + ck_chem_yaml = os.path.join(self.output_directory, "cantera_from_ck", "chem.yaml") + if os.path.exists(ck_chem_yaml): + with open(ck_chem_yaml) as f: + ck_text = f.read() + # Remove 'note:' lines and their indented continuations (multi-line values are more-indented) + ck_text = re.sub(r'^( +)note:.*\n(?:\1 +[^\n]*\n)*', '', ck_text, flags=re.MULTILINE) + with open(ck_chem_yaml, "w") as f: + f.write(ck_text) + # Compare translated Cantera files against directly generated Cantera files if translated_cantera_file and self.cantera1_writer_config and self.cantera1_writer_config.enabled: compare_yaml_files_and_report(translated_cantera_file, diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 225c8f5539..9457d2f525 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -162,6 +162,21 @@ def merge(self, other): # Return the merged model return final_model + def get_elements(self): + """ + Return the set of :class:`Element` singletons used by atoms of species + in this :class:`ReactionModel`. Iterates each species' first resonance + structure (``sp.molecule[0]``) and collects ``atom.element``. Species + with empty ``molecule`` are skipped. + """ + elements = set() + for sp in self.species: + if not sp.molecule: + continue + for atom in sp.molecule[0].atoms: + elements.add(atom.element) + return elements + ################################################################################ diff --git a/rmgpy/statmech/conformer.pyx b/rmgpy/statmech/conformer.pyx index e3e911248d..4ee18b77ec 100644 --- a/rmgpy/statmech/conformer.pyx +++ b/rmgpy/statmech/conformer.pyx @@ -326,8 +326,8 @@ cdef class Conformer(RMGObject): kg*m^2, while the principal axes have unit length. """ I0 = self.get_moment_of_inertia_tensor() - # Since I0 is real and symmetric, diagonalization is always possible - I, V = np.linalg.eig(I0) + # I0 is real and symmetric by construction; use eigh so eigenvalues are guaranteed real. + I, V = np.linalg.eigh(I0) return I, V @cython.boundscheck(False) diff --git a/rmgpy/yaml_cantera1.py b/rmgpy/yaml_cantera1.py index db2928b0c9..336a80420b 100644 --- a/rmgpy/yaml_cantera1.py +++ b/rmgpy/yaml_cantera1.py @@ -92,6 +92,7 @@ def _convert_anymap_to_dict(obj): def write_cantera( spcs, rxns, + elements_in_use, surface_site_density=None, solvent=None, solvent_data=None, @@ -102,6 +103,9 @@ def write_cantera( 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. If verbose=True, species and reaction notes (SMILES, source, kinetics comment) are included. + + elements_in_use is a set of :class:`Element` singletons. Only those elements + are listed in the YAML 'elements' block and 'phases.elements' lines. """ try: @@ -111,6 +115,8 @@ def write_cantera( except Exception: git_head = '' + elements_block, elements_line = get_elements_block(elements_in_use) + # intro to file will change depending on the presence of surface species is_surface = False for spc in spcs: @@ -125,13 +131,13 @@ def write_cantera( spcs, rxns, solvent=solvent, solvent_data=solvent_data, verbose=verbose ) phases_block = get_phases_with_surface( - spcs, surface_site_density, has_coverage_dependence=has_coverage_dependence + spcs, surface_site_density, elements_line, has_coverage_dependence=has_coverage_dependence ) else: result_dict = get_mech_dict_nonsurface( spcs, rxns, solvent=solvent, solvent_data=solvent_data, verbose=verbose ) - phases_block = get_phases_gas_only(spcs) + phases_block = get_phases_gas_only(spcs, elements_line) with open(path, "w") as f: # generator line @@ -150,40 +156,44 @@ def write_cantera( f.write(phases_block) - f.write(ELEMENTS_BLOCK) + f.write(elements_block) yaml.dump(result_dict, stream=f, Dumper=Dumper, sort_keys=False, default_flow_style=None, width=80) -def get_elements_block(): +def get_elements_block(elements_in_use): """ - Returns the 'elements' section, and elements list for a phase + Returns the 'elements' section, and elements list for a phase. + + elements_in_use is a set of :class:`Element` singletons (e.g. the ones returned by + :meth:`rmgpy.rmg.model.ReactionModel.get_elements`). Only elements present + in the set are emitted; isotopes (D, T, CI, OI) and the surface site X are + written to the elements block only when actually used. """ - 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)) + from rmgpy.molecule.element import H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, C13, O18, X + builtin_elements = [(H, 'H'), (C, 'C'), (O, 'O'), (N, 'N'), (Ne, 'Ne'), (Ar, 'Ar'), + (He, 'He'), (Si, 'Si'), (S, 'S'), (F, 'F'), (Cl, 'Cl'), (Br, 'Br'), (I, 'I')] + elements_list = [symbol for element, symbol in builtin_elements if element in elements_in_use] 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") + for isotope in (D, T, C13, O18): + if isotope in elements_in_use: + mass = 1000 * isotope.mass + elements_block_list.append(f"- symbol: {isotope.chemkin_name}\n atomic-weight: {mass:f}") + elements_list.append(isotope.chemkin_name) + if X in elements_in_use: + 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): +def get_phases_gas_only(spcs, elements_line): """ Returns 'phases' sections for a file with only gas-phase species/reactions. + + elements_line is the pre-formatted ``elements: [...]`` string from + :func:`get_elements_block`. """ sorted_species = sorted(spcs, key=lambda spcs: spcs.index) species_to_write = [get_species_identifier(spec) for spec in sorted_species] @@ -196,7 +206,7 @@ def get_phases_gas_only(spcs): phases: - name: gas thermo: ideal-gas - {ELEMENTS_LINE} + {elements_line} species: [{', '.join(species_to_write)}] kinetics: gas transport: mixture-averaged @@ -205,7 +215,7 @@ def get_phases_gas_only(spcs): return phases_block -def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence=False): +def get_phases_with_surface(spcs, surface_site_density, elements_line, has_coverage_dependence=False): """ Yaml files with surface species begin with the following blocks of text, which includes TWO phases instead of just one. @@ -250,7 +260,7 @@ def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence= phases: - name: gas thermo: ideal-gas - {ELEMENTS_LINE} + {elements_line} species: [{', '.join(gas_species_to_write)}] kinetics: gas reactions: [gas-reactions] @@ -260,11 +270,12 @@ def get_phases_with_surface(spcs, surface_site_density, has_coverage_dependence= - name: surface thermo: {surface_thermo}{reference_state_line} adjacent-phases: [gas] - {ELEMENTS_LINE} + {elements_line} species: [{', '.join(surface_species_to_write)}] kinetics: surface reactions: [site0-reactions] site-density: {surface_site_density * 1e-4 } + state: {{T: 300.0, P: 1 atm}} """ # surface_site_density * 1e-4 #in units of mol/cm^2 @@ -479,9 +490,12 @@ def update(self, rmg): if rmg.reaction_model.surface_site_density: surface_site_density = rmg.reaction_model.surface_site_density.value_si + core_elements = rmg.reaction_model.core.get_elements() + write_cantera( rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, + elements_in_use=core_elements, surface_site_density=surface_site_density, solvent=rmg.solvent, solvent_data=solvent_data, @@ -495,6 +509,7 @@ def update(self, rmg): write_cantera( rmg.reaction_model.core.species, rmg.reaction_model.core.reactions, + elements_in_use=core_elements, surface_site_density=surface_site_density, solvent=rmg.solvent, solvent_data=solvent_data, @@ -503,9 +518,11 @@ def update(self, rmg): ) if save_edge: + from rmgpy.rmg.model import ReactionModel logging.info('Saving current model core and edge to Cantera file...') edge_species = rmg.reaction_model.core.species + rmg.reaction_model.edge.species edge_reactions = rmg.reaction_model.core.reactions + rmg.reaction_model.edge.reactions + edge_elements = ReactionModel(species=edge_species, reactions=edge_reactions).get_elements() this_edge_path = os.path.join(self.output_subdirectory, f"chem_edge{num_species:04d}.yaml") @@ -514,6 +531,7 @@ def update(self, rmg): write_cantera( edge_species, edge_reactions, + elements_in_use=edge_elements, surface_site_density=surface_site_density, solvent=rmg.solvent, solvent_data=solvent_data, @@ -528,6 +546,7 @@ def update(self, rmg): write_cantera( edge_species, edge_reactions, + elements_in_use=edge_elements, surface_site_density=surface_site_density, solvent=rmg.solvent, solvent_data=solvent_data, diff --git a/rmgpy/yaml_cantera2.py b/rmgpy/yaml_cantera2.py index b5fd10500f..457e80d400 100644 --- a/rmgpy/yaml_cantera2.py +++ b/rmgpy/yaml_cantera2.py @@ -146,21 +146,16 @@ def save_cantera_files(rmg, config=None): # 2. Save Edge Model (Optional, matching ChemkinWriter logic) # ------------------------------------------------------------------------- if save_edge: + from rmgpy.rmg.model import ReactionModel 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 + edge_model = ReactionModel( + species=rmg.reaction_model.core.species + rmg.reaction_model.edge.species, + reactions=rmg.reaction_model.core.reactions + rmg.reaction_model.edge.reactions, ) save_cantera_model(edge_model, this_edge_path, site_density=site_density, verbose=False) @@ -179,12 +174,14 @@ def __init__(self, species, reactions): def save_cantera_model(model_container, path, site_density=None, verbose=False): """ Internal helper to generate the dictionary and write the YAML file. - model_container must have .species and .reactions attributes (lists). + model_container must be a :class:`rmgpy.rmg.model.ReactionModel` (or duck-typed + equivalent with .species, .reactions, and .get_elements()). If verbose=True, species/reaction notes (SMILES, source, kinetics comments) are included in the output. """ species_list = model_container.species reaction_list = model_container.reactions + elements_in_use = model_container.get_elements() is_plasma = False for sp in species_list: @@ -193,7 +190,9 @@ def save_cantera_model(model_container, path, site_density=None, verbose=False): break # Generate Data - yaml_data = generate_cantera_data(species_list, reaction_list, is_plasma=is_plasma, + yaml_data = generate_cantera_data(species_list, reaction_list, + elements_in_use=elements_in_use, + is_plasma=is_plasma, site_density=site_density, verbose=verbose) # Write @@ -201,18 +200,49 @@ def save_cantera_model(model_container, path, site_density=None, verbose=False): # sort_keys=False ensures 'units' comes first, then 'phases', etc. yaml.dump(yaml_data, f, Dumper=Dumper, sort_keys=False, default_flow_style=None) +def get_elements_lists(elements_in_use): + """ + Returns custom element definitions and the elements list for phases. + + elements_in_use is a set of :class:`Element` singletons (typically from + :meth:`rmgpy.rmg.model.ReactionModel.get_elements`). Only those elements + are emitted; isotopes (D, T, CI, OI) and X are added only when present in + the set. The plasma pseudo-element 'E' is added separately by the caller + when ``is_plasma`` is true. + """ + from rmgpy.molecule.element import H, C, O, N, Ne, Ar, He, Si, S, F, Cl, Br, I, D, T, C13, O18, X + builtin_elements = [(H, 'H'), (C, 'C'), (O, 'O'), (N, 'N'), (Ne, 'Ne'), (Ar, 'Ar'), + (He, 'He'), (Si, 'Si'), (S, 'S'), (F, 'F'), (Cl, 'Cl'), (Br, 'Br'), (I, 'I')] + elements_list = [symbol for element, symbol in builtin_elements if element in elements_in_use] + custom_elements = [] + for isotope in (D, T, C13, O18): + if isotope in elements_in_use: + mass = 1000 * isotope.mass + custom_elements.append({'symbol': isotope.chemkin_name, 'atomic-weight': mass}) + elements_list.append(isotope.chemkin_name) + if X in elements_in_use: + elements_list.append('X') + custom_elements.append({'symbol': 'X', 'atomic-weight': 195.083}) + return custom_elements, elements_list def generate_cantera_data(species_list, reaction_list, + elements_in_use=None, is_plasma=False, site_density=None, - search_for_additional_elements=False, verbose=False, ): """ Converts RMG objects into a dictionary structure compatible with Cantera YAML. If verbose=True, species/reaction notes are included (SMILES, source, kinetics comments). + + elements_in_use is a set of :class:`Element` singletons (typically from + :meth:`rmgpy.rmg.model.ReactionModel.get_elements`) used to size the + 'elements' block and the per-phase elements lists. Defaults to an empty + set if None. """ + if elements_in_use is None: + elements_in_use = set() # --- 1. Header & Units --- # We output everything in SI units. try: @@ -253,19 +283,12 @@ def generate_cantera_data(species_list, 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 sorted_species: - 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) + custom_elements, all_elements = get_elements_lists(elements_in_use) + + data['elements'] = custom_elements + elements_set = set(all_elements) + if is_plasma: + elements_set.add('E') phases = list() @@ -275,9 +298,10 @@ def generate_cantera_data(species_list, 'elements': sorted(list(elements_set)), 'species': [get_label(spc, species_list) for spc in gas_species], 'kinetics': 'gas', - 'reactions': 'declared-species', } + if surface_species: + gas_phase_def['reactions'] = ['gas-reactions'] if is_plasma: gas_phase_def['transport'] = 'ionized-gas' # Plasma specific defaults @@ -289,6 +313,7 @@ def generate_cantera_data(species_list, else: gas_phase_def['transport'] = 'mixture-averaged' + gas_phase_def['state'] = {'T': 300.0, 'P': '1 atm'} phases.append(gas_phase_def) if surface_species: @@ -306,8 +331,9 @@ def generate_cantera_data(species_list, '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 + 'reactions': ['surface-reactions'], + 'site-density': site_density or default_site_density, + 'state': {'T': 300.0, 'P': '1 atm'}, } if has_coverage_dependence: surface_phase_def['reference-state-coverage'] = 0.11 @@ -320,16 +346,25 @@ def generate_cantera_data(species_list, species_data.append(species_to_dict(sp, species_list, verbose=verbose)) data['species'] = species_data - reaction_data = list() + # Build separate reaction lists for each phase if there are two phases + gas_reaction_data = list() for rxn in gas_reactions: entries = reaction_to_dict_list(rxn, species_list, verbose=verbose) if entries: - reaction_data.extend(entries) - for rxn in surface_reactions: - entries = reaction_to_dict_list(rxn, species_list, verbose=verbose) - if entries: - reaction_data.extend(entries) - data['reactions'] = reaction_data + gas_reaction_data.extend(entries) + + if surface_species: + data['gas-reactions'] = gas_reaction_data + else: + data['reactions'] = gas_reaction_data + + if surface_reactions: + surface_reaction_data = list() + for rxn in surface_reactions: + entries = reaction_to_dict_list(rxn, species_list, verbose=verbose) + if entries: + surface_reaction_data.extend(entries) + data['surface-reactions'] = surface_reaction_data return data @@ -387,6 +422,10 @@ def species_to_dict(species, species_list, verbose=False): }, } + num_sites = mol.number_of_surface_sites() + if num_sites > 1: + species_entry['sites'] = num_sites + # Transport (if available) - Only relevant for gas phase usually if species.transport_data and not species.contains_surface_site(): td = species.transport_data diff --git a/test/rmgpy/rmg/mainTest.py b/test/rmgpy/rmg/mainTest.py index bb5df4bdd8..4c93d43498 100644 --- a/test/rmgpy/rmg/mainTest.py +++ b/test/rmgpy/rmg/mainTest.py @@ -230,6 +230,7 @@ def test_cantera_input_files_match_chemkin_later(self): rmg_yaml_path = os.path.join(cantera_dir, 'chem_annotated.yaml') assert os.path.exists(rmg_yaml_path), f"RMG-generated Cantera YAML file {rmg_yaml_path} not found" test_data_cantera_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'cantera1', 'from_main_test.yaml') + os.makedirs(os.path.dirname(test_data_cantera_target), exist_ok=True) shutil.copy(rmg_yaml_path, test_data_cantera_target) # Copy RMG-generated YAML 2 to test data directory @@ -237,6 +238,7 @@ def test_cantera_input_files_match_chemkin_later(self): rmg_yaml_path = os.path.join(cantera_dir, 'chem_annotated.yaml') assert os.path.exists(rmg_yaml_path), f"RMG-generated Cantera YAML file {rmg_yaml_path} not found" test_data_cantera_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'cantera2', 'from_main_test.yaml') + os.makedirs(os.path.dirname(test_data_cantera_target), exist_ok=True) shutil.copy(rmg_yaml_path, test_data_cantera_target) # Copy chemkin-converted YAML to test data directory @@ -246,6 +248,7 @@ def test_cantera_input_files_match_chemkin_later(self): ck_yaml_path = os.path.join(cantera_from_ck_dir, "chem_annotated.yaml") assert os.path.exists(ck_yaml_path), f"Chemkin-converted YAML file {ck_yaml_path} not found" test_data_chemkin_target = os.path.join(self.testDir, '..', 'yaml_writer_data', 'ck2yaml', 'from_main_test.yaml') + os.makedirs(os.path.dirname(test_data_chemkin_target), exist_ok=True) shutil.copy(ck_yaml_path, test_data_chemkin_target) diff --git a/test/rmgpy/test_data/yaml_writer_data/.gitignore b/test/rmgpy/test_data/yaml_writer_data/.gitignore new file mode 100644 index 0000000000..7acff224a2 --- /dev/null +++ b/test/rmgpy/test_data/yaml_writer_data/.gitignore @@ -0,0 +1 @@ +from_main_test.yaml diff --git a/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml deleted file mode 100644 index 58ec229ab9..0000000000 --- a/test/rmgpy/test_data/yaml_writer_data/cantera1/from_main_test.yaml +++ /dev/null @@ -1,1329 +0,0 @@ -generator: "RMG-Py CanteraWriter1 at /Users/rwest/Code/RMG-Py/rmgpy/yaml_cantera1.py (git commit: 1568184)" -date: Sun, 03 May 2026 22:13:40 - -units: {length: m, time: s, quantity: kmol, activation-energy: J/kmol} - - -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, 954.5110936886715, 5000.0] - data: - - [3.780345805837327, -0.0032427616688195738, 5.5238540835961135e-05, -6.385877469439608e-08, - 2.28639998353842e-11, -11620.34135275107, 5.210297172176226] - - [4.589795312018622, 0.014150836627966965, -4.7596579825052244e-06, 8.603029496983977e-10, - -6.217238823881424e-14, -12721.75068161533, -3.6171891868496764] - note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)' - 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, 3381.427070109808, 5000.0] - data: - - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21, - -1.081468248287365e-24, 29230.244128550923, 5.12616427269486] - - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19, - -3.1045794407491553e-23, 29230.244133471373, 5.126164313272914] - note: 'Thermo library: primaryThermoLibrary' - 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, 1959.0734570532368, 5000.0] - data: - - [3.4353640322436836, 0.000212711088867548, -2.786267109928371e-07, 3.4026847506425956e-10, - -7.76035238245164e-14, -1031.3598354840772, -3.9084169952050014] - - [2.7881746899044373, 0.0005876294327569003, 1.5901580485407815e-07, -5.527498406457646e-11, - 4.343188667565404e-15, -596.1494960879099, 0.11268014479418695] - note: 'Thermo library: primaryThermoLibrary' - 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, 3381.427070109808, 5000.0] - data: - - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21, - -1.081468248287365e-24, 25474.21776872916, -0.4449728963280224] - - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19, - -3.1045794407491553e-23, 25474.217773649605, -0.444972855749969] - note: 'Thermo library: primaryThermoLibrary' - 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, 1145.7520269685585, 5000.0] - data: - - [3.514568030889614, 2.927749474273922e-05, -5.321637895868379e-07, 1.0194907787997865e-09, - -3.859453686345065e-13, 3414.2541976175758, 2.104348876239043] - - [3.0719398919454433, 0.0006040155603844118, -1.3978216817494781e-08, -2.1344627096837766e-11, - 2.480657980220244e-15, 3579.386728674486, 4.577999618270958] - note: 'Thermo library: primaryThermoLibrary' - 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, 932.147807123929, 5000.0] - data: - - [4.04594657447324, -0.0017346688146588037, 1.0376730032838863e-05, -1.022036035881876e-08, - 3.3491349668804084e-12, -986.754316874425, 4.6358069149070324] - - [3.2102333691731144, 0.0036794289568842686, -1.2770210213031316e-06, 2.180465263628796e-10, - -1.463389951108199e-14, -910.3663758168628, 8.182947949802738] - note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ)' - 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, 1074.5487910223908, 5000.0] - data: - - [3.5373230506433604, -0.001215723673673554, 5.316226913876108e-06, -4.894494564171178e-09, - 1.4584747893316288e-12, -1038.5885150253216, 4.683679586164618] - - [3.1538173541160557, 0.0016780494172578125, -7.69977463345062e-07, 1.5127621307497415e-10, - -1.0878302972154481e-14, -1040.815775508589, 6.1675778705421145] - note: 'Thermo library: primaryThermoLibrary' - 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, 908.8636980899306, 5000.0] - data: - - [3.731366284109007, 0.003350606013094521, 9.350720493428984e-06, -1.521051004866441e-08, - 6.416107043520503e-12, -17721.171163869974, 5.459079107803863] - - [5.415764982526016, 0.002610120173918772, -4.3991489926460024e-07, 4.911425476518949e-11, - -3.352347640995115e-15, -18302.943400742348, -4.022358081202631] - note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)' - 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, 926.4996998286691, 5000.0] - data: - - [4.114883798366483, -0.00036105622302789266, -6.34738424724746e-06, 1.0588830857995857e-08, - -4.570592635290404e-12, 75083.85536332303, 1.6126948258692664] - - [2.3397315833288777, 0.0017585822652602947, -8.029170644997589e-07, 1.4045749082137327e-10, - -8.474970838349845e-15, 75650.75149764838, 11.32545135377962] - note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)' - 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, 1571.6325038092866, 5000.0] - data: - - [3.568380183872591, -0.0008521275749708765, 2.4891831341165422e-06, -1.5633152724367305e-09, - 3.135967411946522e-13, -14284.254949016655, 3.579121029658425] - - [2.913058334465055, 0.0016465903493515035, -6.886211322091902e-07, 1.2103870467221813e-10, - -7.840283442517857e-15, -14180.880154113569, 6.710506180052189] - note: 'Thermo library: primaryThermoLibrary' - 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, 1104.6163817756849, 5000.0] - data: - - [4.011923841489133, -0.00015497839451543438, 3.2629774085156933e-06, -2.4042174893371504e-09, - 5.694965417963233e-13, 45867.680221696675, 0.5332006293939462] - - [3.1498337193348007, 0.0029667428526204092, -9.760559992782986e-07, 1.5411531705304938e-10, - -9.503384326736568e-15, 46058.139092219215, 4.7780774856041885] - note: 'Thermo library: primaryThermoLibrary' - 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, 1565.714132371199, 5000.0] - data: - - [4.35602339043274, -0.0034709024404038355, 1.2566500153664981e-05, -9.99496787565554e-09, - 2.278910275533282e-12, 3995.7703823171323, 2.7511152173315896] - - [4.618552189478943, 0.005044727567949883, -4.392490375225836e-06, 9.733000206186813e-10, - -7.074497320360272e-14, 2787.5657280626556, -2.2289265396150277] - note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)' - 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, 1442.3511750737548, 5000.0] - data: - - [4.102644262821686, -0.0014406893453596408, 5.450704522808327e-06, -3.580035535341835e-09, - 7.561975727674366e-13, 50400.578468202875, -0.411767744752251] - - [2.626461951839261, 0.003947647061872542, -1.499250600733676e-06, 2.545411695073568e-10, - -1.6295740679010454e-14, 50691.75925170181, 6.783860566624157] - note: 'Thermo library: primaryThermoLibrary' - 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, 1337.620819587787, 5000.0] - data: - - [3.915468545997816, 0.0018415334744105523, 3.487446141728892e-06, -3.3275059960317733e-09, - 8.499669695415019e-13, 16285.63932910768, 0.3517380395131654] - - [3.5414438177641827, 0.0047678891393774115, -1.8214953036507109e-06, 3.2887903936663636e-10, - -2.2254753367320316e-14, 16223.964546647976, 1.6604283078795798] - note: 'Thermo library: primaryThermoLibrary + radical(CH3)' - 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, 1402.2812011786486, 5000.0] - data: - - [4.322896688132622, -0.00506327946440804, 2.151558020865406e-05, -1.7652165578523147e-08, - 4.318158267459416e-12, -14278.956505443542, 2.3924226447408348] - - [3.179936326492375, 0.00955601269235614, -6.273028454801088e-06, 1.3355481910102911e-09, - -9.684126206021399e-14, -15075.21914563935, 4.31085170341811] - note: 'Thermo group additivity estimation: group(Cds-OdHH)' - 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, 1084.123827322365, 5000.0] - data: - - [4.205413249592893, -0.005355550700516357, 2.5112249357340948e-05, -2.137618922935306e-08, - 5.97520127499108e-12, -10161.943218560951, -0.9212721095036059] - - [0.9082771923874331, 0.011454066909071433, -4.571727616998398e-06, 8.29189195152023e-10, - -5.6631286728402924e-14, -9719.979461834091, 13.993029451960226] - note: 'Thermo library: primaryThermoLibrary' - 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, 988.8860879833867, 5000.0] - data: - - [3.2786139579157667, 0.0027414907869317043, 7.160850310649065e-06, -1.080287685514878e-08, - 4.14288279908879e-12, -48470.31456638012, 5.979355663789081] - - [4.546085505272925, 0.0029191505308481846, -1.1548474402701926e-06, 2.276560890459939e-10, - -1.7091195474740168e-14, -48980.355193356234, -1.432689313852118] - note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd) - + group(Cdd-OdOd)' - 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, 895.0128423768832, 5000.0] - data: - - [3.711747875498063, 0.0019310495477475086, 2.1234224669361647e-05, -3.031581261488382e-08, - 1.2487821239782904e-11, -4007.4595420199803, 7.291993676284961] - - [6.0562988011935595, 0.0030217384679415552, 1.720948400698776e-08, -6.962736851576313e-11, - 5.182164230170264e-15, -4890.505525515445, -6.3476542841121555] - note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) + - radical(CsJOH)' - 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, 916.8834490980655, 5000.0] - data: - - [4.0013575561328585, -0.004156835987149363, 3.263543261448762e-05, -3.71118105654598e-08, - 1.3570917933379284e-11, -6.152570493302685, 6.813714035946757] - - [4.016223845036489, 0.006268132072155586, -1.5806804808679084e-06, 2.44606571076615e-10, - -1.7033720648694282e-14, -449.8054684774207, 4.338796349824254] - note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) + - radical(H3COJ)' - transport: {model: gas, geometry: nonlinear, diameter: 3.6900000000000013, well-depth: 417.00182525120056, - dipole: 1.7000000000000002, rotational-relaxation: 2.0, note: GRI-Mech} -- name: CH3OH(20) - composition: {C: 1.0, H: 4.0, O: 1.0} - thermo: - model: NASA7 - reference-pressure: 10000.0 - temperature-ranges: [100.0, 952.1389908637451, 5000.0] - data: - - [3.8949618831293553, -0.0007713534032064971, 2.6475516242260254e-05, -2.9179363149306652e-08, - 1.0083470134889905e-11, -26335.85476940014, 6.364759206338717] - - [3.138078300120791, 0.010354206425018032, -3.569573213259954e-06, 6.2228670380635e-10, - -4.2780556797788775e-14, -26551.895613135097, 8.087777938366735] - note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)' - transport: {model: gas, geometry: nonlinear, diameter: 3.626000000000001, well-depth: 481.802091582003, - rotational-relaxation: 1.0, note: GRI-Mech} -- name: C2H(21) - composition: {C: 2.0, H: 1.0} - thermo: - model: NASA7 - reference-pressure: 10000.0 - temperature-ranges: [100.0, 1076.5739030931832, 5000.0] - data: - - [3.038528423280286, 0.011544944603038693, -2.1326485954432746e-05, 1.819338534674556e-08, - -5.41594365314797e-12, 66398.01413786084, 5.966763865161724] - - [4.008476679662765, 0.002068132533447794, 6.051403922076703e-08, -1.1771143178546624e-10, - 1.292843103778667e-14, 66529.51239223393, 2.796431735903967] - note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + radical(Acetyl)' - 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, 888.6182543600265, 5000.0] - data: - - [3.0357585217151586, 0.007712248787838784, 2.535472846104679e-06, -1.0814091419221027e-08, - 5.50793884017531e-12, 25852.6438513772, 4.544573545031331] - - [5.7620170200918155, 0.002371637509595834, -1.4961216335698123e-07, -2.1908364280616377e-11, - 2.21719408295192e-15, 25094.4612801627, -9.825927939150352] - note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)' - 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, 936.0672810203184, 5000.0] - data: - - [3.4564721955019664, 0.01057287065008409, -7.35997930717575e-06, 7.974865857027052e-10, - 8.644788930195111e-13, 22595.688064401904, 7.094966296818602] - - [5.9981069864241885, 0.003144794134936119, -9.578007435439627e-07, 1.5562106735769888e-10, - -1.0430827416714007e-14, 21969.463783317686, -5.802371777239033] - note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH) - + missing(Cdd-CdO2d) + radical(Cds_P)' - 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, 931.9858880076591, 5000.0] - data: - - [3.9066414443391624, -0.00406161805089794, 3.867505561886614e-05, -4.629356294110721e-08, - 1.7288184850765833e-11, 34797.18098324665, 6.098116827390869] - - [5.448161345038558, 0.004983220634586766, -1.088008027091821e-06, 1.7978956968030537e-10, - -1.4505633804539655e-14, 33829.69476393835, -4.879180043982607] - note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) - + radical(Cds_P)' - 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, 956.6589663809253, 5000.0] - data: - - [3.5274937117983933, 0.007083323568383587, 9.178495162982448e-06, -1.6427295974845557e-08, - 6.7119937845095964e-12, -7123.942950136391, 5.743686833486504] - - [5.764843860393455, 0.005965775843435247, -1.984972026524795e-06, 3.527701091332367e-10, - -2.5164077388183256e-14, -7928.956600867915, -6.9211732597275475] - note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH) - + missing(Cdd-CdO2d)' - 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, 940.4415341496032, 5000.0] - data: - - [3.979761078299263, -0.007575804379415596, 5.5298083380567165e-05, -6.362321213029474e-08, - 2.3177190400951143e-11, 5077.460147499724, 4.0461684201547214] - - [5.202940933280232, 0.007824516477330179, -2.1268877513906106e-06, 3.7970335544514704e-10, - -2.946814128701208e-14, 3936.3029880366635, -6.623812180250903] - note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)' - 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, 900.3133686413051, 5000.0] - data: - - [3.8218366887126693, -0.0034336137652750723, 5.092576559329648e-05, -6.202121616415652e-08, - 2.3707360339402987e-11, 13066.01287427912, 7.616431110400184] - - [5.156207199872521, 0.009431228225167086, -1.8194614628685796e-06, 2.2119612633683184e-10, - -1.4348159485107404e-14, 12064.083237107747, -2.9109776507588903] - note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + - radical(CCJ)' - 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, 1130.2428926130467, 5000.0] - data: - - [4.057636187975462, -0.0007879398698184641, 2.908788069492715e-06, -1.475204287660629e-09, - 2.128490170160392e-13, -30281.5866521907, -0.31136534685788253] - - [2.8432480470655004, 0.002751089366900853, -7.8103367121036e-07, 1.0724414332729549e-10, - -5.793963421285384e-15, -29958.611693452458, 5.910433578723651] - note: 'Thermo library: primaryThermoLibrary' - 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, 3381.427070109808, 5000.0] - data: - - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21, - -1.081468248287365e-24, 85474.52470343288, 3.659784206708707] - - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19, - -3.1045794407491553e-23, 85474.52470835333, 3.6597842472867588] - note: 'Thermo library: primaryThermoLibrary' - 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, 1009.8671367328868, 5000.0] - data: - - [3.3040912347897615, 0.012502446003621081, -3.795055354192445e-06, -4.4633009808641336e-09, - 2.663225471130415e-12, 8782.035416515859, 7.197168970728035] - - [6.7124551454507815, 0.005148330500649028, -2.0007834627740915e-06, 3.788190799793496e-10, - -2.7409124748516927e-14, 7780.23551660169, -10.831376654084673] - note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + group(Ct-CtH)' - 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, 914.2195653125194, 5000.0] - data: - - [3.347148890024995, 0.0012878732026556307, 5.399642419215212e-05, -7.841121904676618e-08, - 3.240708687065647e-11, -2992.8440212693995, 8.9731019330448] - - [11.726154554803275, -0.001473691800042265, 2.907484426602473e-06, -5.970162857550277e-10, - 3.7029752558219025e-14, -5941.538943574109, -38.44712632255116] - note: 'Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) - + group(Cds-CdsHH) + radical(C=COJ)' - 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, 984.2016120728738, 5000.0] - data: - - [3.7007802531138334, 0.0003879420044348043, 3.8692486968828104e-05, -4.5244175226526585e-08, - 1.588568911984255e-11, -21380.907966251474, 9.13565622207468] - - [4.588928731919886, 0.01288931344454544, -4.914985254816196e-06, 9.265000639719394e-10, - -6.710044287886815e-14, -22336.02926281222, 0.9008805816430335] - note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)' - 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, 986.5741824852131, 5000.0] - data: - - [3.052565931612535, 0.01250994052655728, 3.793862567309607e-05, -5.120220837447088e-08, - 1.8706492840834734e-11, -14454.176775999556, 10.067246001067637] - - [5.91316392026703, 0.021876253744009963, -8.176607701325125e-06, 1.4985452522965277e-09, - -1.0599135379428694e-13, -16038.878659602295, -8.865558390351929] - note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) - + group(Cs-CsHHH)' - 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] - note: 'Thermo library: primaryThermoLibrary' - 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] - note: 'Thermo library: primaryThermoLibrary' - 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] - note: 'Thermo library: primaryThermoLibrary' - 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] - note: 'Thermo library: primaryThermoLibrary' - 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: 38.7, b: 2.7, Ea: 26191840.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: HO2(6) + O(2) <=> O2(7) + OH(5) - rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H2O2(8) + O(2) <=> HO2(6) + OH(5) - rate-constant: {A: 9630.0, b: 2.0, Ea: 16736000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + O(2) <=> CO(10) + H(4) - rate-constant: {A: 57000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + O(2) <=> H(4) + HCO(12) - rate-constant: {A: 80000000000.00002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + O(2) <=> CO(10) + H2(3) - rate-constant: {A: 15000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + O(2) <=> H(4) + HCO(12) - rate-constant: {A: 15000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + O(2) <=> CH2O(15) + H(4) - rate-constant: {A: 50600000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH4(16) + O(2) <=> CH3(14) + OH(5) - rate-constant: {A: 1020000.0000000001, b: 1.5, Ea: 35982400.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCO(12) + O(2) <=> CO(10) + OH(5) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCO(12) + O(2) <=> CO2(17) + H(4) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + O(2) <=> HCO(12) + OH(5) - rate-constant: {A: 39000000000.00001, b: 0.0, Ea: 14811360.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + O(2) <=> CH2O(15) + OH(5) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + O(2) <=> CH2O(15) + OH(5) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3OH(20) + O(2) <=> CH2OH(18) + OH(5) - rate-constant: {A: 388.00000000000006, b: 2.5, Ea: 12970400.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3OH(20) + O(2) <=> CH3O(19) + OH(5) - rate-constant: {A: 130.00000000000003, b: 2.5, Ea: 20920000.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H(21) + O(2) <=> CH(9) + CO(10) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + O(2) <=> H(4) + HCCO(23) - rate-constant: {A: 13500.000000000002, b: 2.0, Ea: 7949600.000000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + O(2) <=> C2H(21) + OH(5) - rate-constant: {A: 4.600000000000001e+16, b: -1.41, Ea: 121126800.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + O(2) <=> CH2(11) + CO(10) - rate-constant: {A: 6940.000000000001, b: 2.0, Ea: 7949600.000000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + O(2) <=> CH2CO(25) + H(4) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) + O(2) <=> CH3(14) + HCO(12) - rate-constant: {A: 12500.000000000002, b: 1.83, Ea: 920480.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H5(27) + O(2) <=> CH2O(15) + CH3(14) - rate-constant: {A: 22400000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: O(2) + ethane(1) <=> C2H5(27) + OH(5) - rate-constant: {A: 89800.00000000001, b: 1.92, Ea: 23806960.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCCO(23) + O(2) <=> 2 CO(10) + H(4) - rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CO(25) + O(2) <=> HCCO(23) + OH(5) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 33472000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CO(25) + O(2) <=> CH2(11) + CO2(17) - rate-constant: {A: 1750000000.0000002, b: 0.0, Ea: 5648400.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CO(10) + O2(7) <=> CO2(17) + O(2) - rate-constant: {A: 2500000000.0000005, b: 0.0, Ea: 199995200.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + O2(7) <=> HCO(12) + HO2(6) - rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 167360000.00000003} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + 2 O2(7) + O2(7) <=> HO2(6) + O2(7) + O2(7) - rate-constant: {A: 20800000000000.004, b: -1.24, Ea: 0.0} - efficiencies: {O2(7): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + H2O(28) + O2(7) + H2O(28) <=> H2O(28) + HO2(6) + H2O(28) - rate-constant: {A: 11260000000000.002, b: -0.76, Ea: 0.0} - efficiencies: {H2O(28): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + O2(7) <=> O(2) + OH(5) - rate-constant: {A: 26500000000000.004, b: -0.6707, Ea: 71299544.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 H(4) + H2(3) + H2(3) <=> 2 H2(3) + H2(3) - rate-constant: {A: 90000000000.00002, b: -0.6, Ea: 0.0} - efficiencies: {H2(3): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 H(4) + H2O(28) + H2O(28) <=> H2(3) + H2O(28) + H2O(28) - rate-constant: {A: 60000000000000.01, b: -1.25, Ea: 0.0} - efficiencies: {H2O(28): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CO2(17) + 2 H(4) + CO2(17) <=> CO2(17) + H2(3) + CO2(17) - rate-constant: {A: 550000000000000.1, b: -2.0, Ea: 0.0} - efficiencies: {CO2(17): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> H2O(28) + O(2) - rate-constant: {A: 3970000000.0000005, b: 0.0, Ea: 2807464.0000000005} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> H2(3) + O2(7) - rate-constant: {A: 44800000000.00001, b: 0.0, Ea: 4468512.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> 2 OH(5) - rate-constant: {A: 84000000000.00002, b: 0.0, Ea: 2656840.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + H2O2(8) <=> H2(3) + HO2(6) - rate-constant: {A: 12100.000000000002, b: 2.0, Ea: 21756800.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + H2O2(8) <=> H2O(28) + OH(5) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 15062400.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + H(4) <=> C(29) + H2(3) - rate-constant: {A: 165000000000.00003, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + H(4) <=> CH(9) + H2(3) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH4(16) + H(4) <=> CH3(14) + H2(3) - rate-constant: {A: 660000.0000000001, b: 1.62, Ea: 45354560.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HCO(12) <=> CO(10) + H2(3) - rate-constant: {A: 73400000000.00002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + H(4) <=> H2(3) + HCO(12) - rate-constant: {A: 57400.000000000015, b: 1.9, Ea: 11472528.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + H(4) <=> CH2O(15) + H2(3) - rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + H(4) <=> CH3(14) + OH(5) - rate-constant: {A: 165000000.00000003, b: 0.65, Ea: -1188256.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + H(4) <=> CH2(S)(13) + H2O(28) - rate-constant: {A: 32800000000.000004, b: -0.09, Ea: 2552240.0000000005} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + H(4) + H(4) <=> CH2OH(18) + H(4) + H(4) - rate-constant: {A: 41500.00000000001, b: 1.63, Ea: 8050016.000000002} - efficiencies: {H(4): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + H(4) <=> CH2O(15) + H2(3) - rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + H(4) <=> CH3(14) + OH(5) - rate-constant: {A: 1500000000.0000002, b: 0.5, Ea: -460240.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + H(4) <=> CH2(S)(13) + H2O(28) - rate-constant: {A: 262000000000.00003, b: -0.23, Ea: 4476880.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3OH(20) + H(4) <=> CH2OH(18) + H2(3) - rate-constant: {A: 17000.000000000004, b: 2.1, Ea: 20376080.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3OH(20) + H(4) <=> CH3O(19) + H2(3) - rate-constant: {A: 4200.000000000001, b: 2.1, Ea: 20376080.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + H(4) <=> C2H2(22) + H2(3) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) + H(4) <=> C2H3(24) + H2(3) - rate-constant: {A: 1325.0000000000002, b: 2.53, Ea: 51212160.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H5(27) + H(4) <=> C2H4(26) + H2(3) - rate-constant: {A: 2000000000.0000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + ethane(1) <=> C2H5(27) + H2(3) - rate-constant: {A: 115000.00000000001, b: 1.9, Ea: 31505520.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HCCO(23) <=> CH2(S)(13) + CO(10) - rate-constant: {A: 100000000000.00002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CO(25) + H(4) <=> H2(3) + HCCO(23) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 33472000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CO(25) + H(4) <=> CH3(14) + CO(10) - rate-constant: {A: 11300000000.000002, b: 0.0, Ea: 14342752.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HCCOH(30) + H(4) <=> CH2CO(25) + H(4) + H(4) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0} - efficiencies: {H(4): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H2(3) + OH(5) <=> H(4) + H2O(28) - rate-constant: {A: 216000.00000000003, b: 1.51, Ea: 14351120.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 OH(5) <=> H2O(28) + O(2) - rate-constant: {A: 35.7, b: 2.4, Ea: -8828240.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: HO2(6) + OH(5) <=> H2O(28) + O2(7) - rate-constant: {A: 14500000000.000002, b: 0.0, Ea: -2092000.0} - duplicate: true - note: 'Library reaction: GRI-Mech3.0' -- equation: HO2(6) + OH(5) <=> H2O(28) + O2(7) - rate-constant: {A: 5000000000000.001, b: 0.0, Ea: 72508720.00000001} - duplicate: true - note: 'Library reaction: GRI-Mech3.0' -- equation: H2O2(8) + OH(5) <=> H2O(28) + HO2(6) - rate-constant: {A: 2000000000.0000002, b: 0.0, Ea: 1786568.0} - duplicate: true - note: 'Library reaction: GRI-Mech3.0' -- equation: H2O2(8) + OH(5) <=> H2O(28) + HO2(6) - rate-constant: {A: 1700000000000000.2, b: 0.0, Ea: 123051440.00000001} - duplicate: true - note: 'Library reaction: GRI-Mech3.0' -- equation: C(29) + OH(5) <=> CO(10) + H(4) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + OH(5) <=> H(4) + HCO(12) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + OH(5) <=> CH2O(15) + H(4) - rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + OH(5) <=> CH(9) + H2O(28) - rate-constant: {A: 11300.000000000002, b: 2.0, Ea: 12552000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + OH(5) <=> CH2O(15) + H(4) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + OH(5) <=> CH2(11) + H2O(28) - rate-constant: {A: 56000.00000000001, b: 1.6, Ea: 22677280.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + OH(5) <=> CH2(S)(13) + H2O(28) - rate-constant: {A: 644000000000000.1, b: -1.34, Ea: 5928728.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH4(16) + OH(5) <=> CH3(14) + H2O(28) - rate-constant: {A: 100000.00000000001, b: 1.6, Ea: 13054080.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CO(10) + OH(5) <=> CO2(17) + H(4) - rate-constant: {A: 47600.00000000001, b: 1.228, Ea: 292880.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCO(12) + OH(5) <=> CO(10) + H2O(28) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + OH(5) <=> H2O(28) + HCO(12) - rate-constant: {A: 3430000.0000000005, b: 1.18, Ea: -1870248.0000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + OH(5) <=> CH2O(15) + H2O(28) - rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + OH(5) <=> CH2O(15) + H2O(28) - rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3OH(20) + OH(5) <=> CH2OH(18) + H2O(28) - rate-constant: {A: 1440.0000000000002, b: 2.0, Ea: -3514560.0000000005} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3OH(20) + OH(5) <=> CH3O(19) + H2O(28) - rate-constant: {A: 6300.000000000001, b: 2.0, Ea: 6276000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H(21) + OH(5) <=> H(4) + HCCO(23) - rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + OH(5) <=> CH2CO(25) + H(4) - rate-constant: {A: 2.1800000000000005e-07, b: 4.5, Ea: -4184000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + OH(5) <=> H(4) + HCCOH(30) - rate-constant: {A: 504.0000000000001, b: 2.3, Ea: 56484000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + OH(5) <=> C2H(21) + H2O(28) - rate-constant: {A: 33700.0, b: 2.0, Ea: 58576000.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + OH(5) <=> CH3(14) + CO(10) - rate-constant: {A: 4.830000000000001e-07, b: 4.0, Ea: -8368000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + OH(5) <=> C2H2(22) + H2O(28) - rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) + OH(5) <=> C2H3(24) + H2O(28) - rate-constant: {A: 3600.0000000000005, b: 2.0, Ea: 10460000.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: OH(5) + ethane(1) <=> C2H5(27) + H2O(28) - rate-constant: {A: 3540.0000000000005, b: 2.12, Ea: 3640080.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CO(25) + OH(5) <=> H2O(28) + HCCO(23) - rate-constant: {A: 7500000000.000001, b: 0.0, Ea: 8368000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 HO2(6) <=> H2O2(8) + O2(7) - rate-constant: {A: 130000000.00000001, b: 0.0, Ea: -6819920.000000001} - duplicate: true - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 HO2(6) <=> H2O2(8) + O2(7) - rate-constant: {A: 420000000000.00006, b: 0.0, Ea: 50208000.0} - duplicate: true - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + HO2(6) <=> CH2O(15) + OH(5) - rate-constant: {A: 20000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + HO2(6) <=> CH4(16) + O2(7) - rate-constant: {A: 1000000000.0000001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + HO2(6) <=> CH3O(19) + OH(5) - rate-constant: {A: 37800000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CO(10) + HO2(6) <=> CO2(17) + OH(5) - rate-constant: {A: 150000000000.00003, b: 0.0, Ea: 98742400.00000003} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + HO2(6) <=> H2O2(8) + HCO(12) - rate-constant: {A: 5600.000000000001, b: 2.0, Ea: 50208000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C(29) + O2(7) <=> CO(10) + O(2) - rate-constant: {A: 58000000000.00001, b: 0.0, Ea: 2409984.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C(29) + CH2(11) <=> C2H(21) + H(4) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C(29) + CH3(14) <=> C2H2(22) + H(4) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + O2(7) <=> HCO(12) + O(2) - rate-constant: {A: 67100000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + H2(3) <=> CH2(11) + H(4) - rate-constant: {A: 108000000000.00002, b: 0.0, Ea: 13012240.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + H2O(28) <=> CH2O(15) + H(4) - rate-constant: {A: 5710000000.000001, b: 0.0, Ea: -3158920.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + CH2(11) <=> C2H2(22) + H(4) - rate-constant: {A: 40000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + CH3(14) <=> C2H3(24) + H(4) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + CH4(16) <=> C2H4(26) + H(4) - rate-constant: {A: 60000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + CO2(17) <=> CO(10) + HCO(12) - rate-constant: {A: 190000000000.00003, b: 0.0, Ea: 66073728.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + CH2O(15) <=> CH2CO(25) + H(4) - rate-constant: {A: 94600000000.00002, b: 0.0, Ea: -2154760.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + HCCO(23) <=> C2H2(22) + CO(10) - rate-constant: {A: 50000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + O2(7) => CO(10) + H(4) + OH(5) - rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 6276000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + H2(3) <=> CH3(14) + H(4) - rate-constant: {A: 500.0000000000001, b: 2.0, Ea: 30250320.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 CH2(11) <=> C2H2(22) + H2(3) - rate-constant: {A: 1600000000000.0002, b: 0.0, Ea: 49973696.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + CH3(14) <=> C2H4(26) + H(4) - rate-constant: {A: 40000000000.00001, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + CH4(16) <=> 2 CH3(14) - rate-constant: {A: 2460.0000000000005, b: 2.0, Ea: 34601680.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + HCCO(23) <=> C2H3(24) + CO(10) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + O2(7) <=> CO(10) + H(4) + OH(5) - rate-constant: {A: 28000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + O2(7) <=> CO(10) + H2O(28) - rate-constant: {A: 12000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + H2(3) <=> CH3(14) + H(4) - rate-constant: {A: 70000000000.00002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + H2O(28) + H2O(28) <=> CH2(11) + H2O(28) + H2O(28) - rate-constant: {A: 30000000000.000004, b: 0.0, Ea: 0.0} - efficiencies: {H2O(28): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + CH3(14) <=> C2H4(26) + H(4) - rate-constant: {A: 12000000000.000002, b: 0.0, Ea: -2384880.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + CH4(16) <=> 2 CH3(14) - rate-constant: {A: 16000000000.000002, b: 0.0, Ea: -2384880.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + CO(10) + CO(10) <=> CH2(11) + CO(10) + CO(10) - rate-constant: {A: 9000000000.000002, b: 0.0, Ea: 0.0} - efficiencies: {CO(10): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + CO2(17) + CO2(17) <=> CH2(11) + CO2(17) + CO2(17) - rate-constant: {A: 7000000000.000001, b: 0.0, Ea: 0.0} - efficiencies: {CO2(17): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + CO2(17) <=> CH2O(15) + CO(10) - rate-constant: {A: 14000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + ethane(1) <=> C2H5(27) + CH3(14) - rate-constant: {A: 40000000000.00001, b: 0.0, Ea: -2301200.0000000005} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + O2(7) <=> CH3O(19) + O(2) - rate-constant: {A: 35600000000.00001, b: 0.0, Ea: 127528320.00000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + O2(7) <=> CH2O(15) + OH(5) - rate-constant: {A: 2310000000.0000005, b: 0.0, Ea: 84997960.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + H2O2(8) <=> CH4(16) + HO2(6) - rate-constant: {A: 24.500000000000004, b: 2.47, Ea: 21673120.000000004} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 CH3(14) <=> C2H5(27) + H(4) - rate-constant: {A: 6840000000.000001, b: 0.1, Ea: 44350400.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + HCO(12) <=> CH4(16) + CO(10) - rate-constant: {A: 26480000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + CH3(14) <=> CH4(16) + HCO(12) - rate-constant: {A: 3.3200000000000003, b: 2.81, Ea: 24518240.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16) - rate-constant: {A: 30000.000000000004, b: 1.5, Ea: 41588960.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16) - rate-constant: {A: 10000.000000000002, b: 1.5, Ea: 41588960.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) + CH3(14) <=> C2H3(24) + CH4(16) - rate-constant: {A: 227.00000000000003, b: 2.0, Ea: 38492800.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + ethane(1) <=> C2H5(27) + CH4(16) - rate-constant: {A: 6140.000000000002, b: 1.74, Ea: 43722800.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: H2O(28) + HCO(12) + H2O(28) <=> CO(10) + H(4) + H2O(28) + H2O(28) - rate-constant: {A: 1500000000000000.2, b: -1.0, Ea: 71128000.0} - efficiencies: {H2O(28): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCO(12) + O2(7) <=> CO(10) + HO2(6) - rate-constant: {A: 13450000000.000002, b: 0.0, Ea: 1673600.0000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + O2(7) <=> CH2O(15) + HO2(6) - rate-constant: {A: 18000000000.000004, b: 0.0, Ea: 3765600.000000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + O2(7) <=> CH2O(15) + HO2(6) - rate-constant: {A: 4.2800000000000005e-16, b: 7.6, Ea: -14769520.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H(21) + O2(7) <=> CO(10) + HCO(12) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: -3158920.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H(21) + H2(3) <=> C2H2(22) + H(4) - rate-constant: {A: 56800000.00000001, b: 0.9, Ea: 8338712.000000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + O2(7) <=> CH2O(15) + HCO(12) - rate-constant: {A: 45800000000000.01, b: -1.39, Ea: 4246760.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H5(27) + O2(7) <=> C2H4(26) + HO2(6) - rate-constant: {A: 840000000.0000001, b: 0.0, Ea: 16213000.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCCO(23) + O2(7) <=> 2 CO(10) + OH(5) - rate-constant: {A: 3200000000.0000005, b: 0.0, Ea: 3573136.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 HCCO(23) <=> C2H2(22) + 2 CO(10) - rate-constant: {A: 10000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + O(2) => CO(10) + H(4) + H2(3) - rate-constant: {A: 33700000000.000008, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) + O(2) <=> CH2CHO(31) + H(4) - rate-constant: {A: 6700.000000000001, b: 1.83, Ea: 920480.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H5(27) + O(2) <=> CH3CHO(32) + H(4) - rate-constant: {A: 109600000000.00002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + OH(5) => CH2O(15) + H2(3) - rate-constant: {A: 8000000.000000001, b: 0.5, Ea: -7342920.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + O2(7) => CO2(17) + 2 H(4) - rate-constant: {A: 5800000000.000001, b: 0.0, Ea: 6276000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + O2(7) <=> CH2O(15) + O(2) - rate-constant: {A: 2400000000.0000005, b: 0.0, Ea: 6276000.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 CH2(11) => C2H2(22) + 2 H(4) - rate-constant: {A: 200000000000.00003, b: 0.0, Ea: 45977976.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + H2O(28) => CH2O(15) + H2(3) - rate-constant: {A: 68200000.00000001, b: 0.25, Ea: -3912040.0000000005} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + O2(7) <=> CH2CHO(31) + O(2) - rate-constant: {A: 303000000.00000006, b: 0.29, Ea: 46024.00000000001} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + O2(7) <=> C2H2(22) + HO2(6) - rate-constant: {A: 1337.0000000000002, b: 1.61, Ea: -1606656.0000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + O(2) <=> CH2CHO(31) + OH(5) - rate-constant: {A: 2920000000.0000005, b: 0.0, Ea: 7564672.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + O(2) => CH3(14) + CO(10) + OH(5) - rate-constant: {A: 2920000000.0000005, b: 0.0, Ea: 7564672.000000002} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + O2(7) => CH3(14) + CO(10) + HO2(6) - rate-constant: {A: 30100000000.000004, b: 0.0, Ea: 163803600.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + H(4) <=> CH2CHO(31) + H2(3) - rate-constant: {A: 2050000.0000000005, b: 1.16, Ea: 10062520.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + H(4) => CH3(14) + CO(10) + H2(3) - rate-constant: {A: 2050000.0000000005, b: 1.16, Ea: 10062520.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + OH(5) => CH3(14) + CO(10) + H2O(28) - rate-constant: {A: 23430000.000000004, b: 0.73, Ea: -4656792.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3CHO(32) + HO2(6) => CH3(14) + CO(10) + H2O2(8) - rate-constant: {A: 3010000000.0000005, b: 0.0, Ea: 49885832.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + CH3CHO(32) + CH3(14) => CH3(14) + CH4(16) + CO(10) + CH3(14) - rate-constant: {A: 2720.0000000000005, b: 1.77, Ea: 24769280.000000004} - efficiencies: {CH3(14): 1.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + O(2) => CH2(11) + CO2(17) + H(4) - rate-constant: {A: 150000000000.00003, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + O2(7) => CH2O(15) + CO(10) + OH(5) - rate-constant: {A: 18100000.000000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + O2(7) => 2 HCO(12) + OH(5) - rate-constant: {A: 23500000.000000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + H(4) <=> CH3(14) + HCO(12) - rate-constant: {A: 22000000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + H(4) <=> CH2CO(25) + H2(3) - rate-constant: {A: 11000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + OH(5) <=> CH2CO(25) + H2O(28) - rate-constant: {A: 12000000000.000002, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CHO(31) + OH(5) <=> CH2OH(18) + HCO(12) - rate-constant: {A: 30100000000.000004, b: 0.0, Ea: 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 O(2) + M <=> O2(7) + M - rate-constant: {A: 120000000000.00002, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + O(2) + M <=> OH(5) + M - rate-constant: {A: 500000000000.0001, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + O2(7) + M <=> HO2(6) + M - rate-constant: {A: 2800000000000.0005, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 H(4) + M <=> H2(3) + M - rate-constant: {A: 1000000000000.0002, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + OH(5) + M <=> H2O(28) + M - rate-constant: {A: 2.2000000000000004e+16, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: HCO(12) + M <=> CO(10) + H(4) + M - rate-constant: {A: 187000000000000.03, b: -1.0, Ea: 71128000.0} - efficiencies: {ethane(1): 3.0, H2(3): 2.0, CH4(16): 2.0, CO2(17): 2.0, H2O(28): 0.0} - note: 'Library reaction: GRI-Mech3.0' -- equation: CO(10) + O(2) (+M) <=> CO2(17) (+M) - type: falloff - low-P-rate-constant: {A: 602000000.0000001, b: 0.0, Ea: 12552000.0} - high-P-rate-constant: {A: 18000000.000000004, b: 0.0, Ea: 9978840.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + H(4) (+M) <=> CH3(14) (+M) - type: falloff - low-P-rate-constant: {A: 1.0400000000000002e+20, b: -2.76, Ea: 6694400.000000001} - high-P-rate-constant: {A: 600000000000.0001, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + H(4) (+M) <=> CH4(16) (+M) - type: falloff - low-P-rate-constant: {A: 2.6200000000000006e+27, b: -4.76, Ea: 10208960.000000002} - high-P-rate-constant: {A: 13900000000000.002, b: -0.534, Ea: 2242624.0000000005} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HCO(12) (+M) <=> CH2O(15) (+M) - type: falloff - low-P-rate-constant: {A: 2.4700000000000005e+18, b: -2.57, Ea: 1778200.0} - high-P-rate-constant: {A: 1090000000.0000002, b: 0.48, Ea: -1087840.0000000005} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + H(4) (+M) <=> CH2OH(18) (+M) - type: falloff - low-P-rate-constant: {A: 1.2700000000000002e+26, b: -4.82, Ea: 27321520.0} - high-P-rate-constant: {A: 540000000.0000001, b: 0.454, Ea: 15062400.000000004} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2O(15) + H(4) (+M) <=> CH3O(19) (+M) - type: falloff - low-P-rate-constant: {A: 2.2000000000000006e+24, b: -4.8, Ea: 23263040.0} - high-P-rate-constant: {A: 540000000.0000001, b: 0.454, Ea: 10878400.000000002} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2OH(18) + H(4) (+M) <=> CH3OH(20) (+M) - type: falloff - low-P-rate-constant: {A: 4.360000000000001e+25, b: -4.65, Ea: 21254720.0} - high-P-rate-constant: {A: 1055000000.0000002, b: 0.5, Ea: 359824.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3O(19) + H(4) (+M) <=> CH3OH(20) (+M) - type: falloff - low-P-rate-constant: {A: 4.660000000000001e+35, b: -7.44, Ea: 58910720.0} - high-P-rate-constant: {A: 2430000000.0000005, b: 0.515, Ea: 209200.00000000003} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H(21) + H(4) (+M) <=> C2H2(22) (+M) - type: falloff - low-P-rate-constant: {A: 3.750000000000001e+27, b: -4.8, Ea: 7949600.000000001} - high-P-rate-constant: {A: 100000000000000.02, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H2(22) + H(4) (+M) <=> C2H3(24) (+M) - type: falloff - low-P-rate-constant: {A: 3.8000000000000006e+34, b: -7.27, Ea: 30208480.0} - high-P-rate-constant: {A: 5600000000.000001, b: 0.0, Ea: 10041600.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H3(24) + H(4) (+M) <=> C2H4(26) (+M) - type: falloff - low-P-rate-constant: {A: 1.4000000000000004e+24, b: -3.86, Ea: 13890880.000000004} - high-P-rate-constant: {A: 6080000000.000001, b: 0.27, Ea: 1171520.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) + H(4) (+M) <=> C2H5(27) (+M) - type: falloff - low-P-rate-constant: {A: 6.0000000000000005e+35, b: -7.62, Ea: 29162480.0} - high-P-rate-constant: {A: 540000000.0000001, b: 0.454, Ea: 7614880.000000001} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H5(27) + H(4) (+M) <=> ethane(1) (+M) - type: falloff - low-P-rate-constant: {A: 1.9900000000000005e+35, b: -7.08, Ea: 27970040.0} - high-P-rate-constant: {A: 521000000000000.06, b: -0.99, Ea: 6610720.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CO(10) + H2(3) (+M) <=> CH2O(15) (+M) - type: falloff - low-P-rate-constant: {A: 5.07e+21, b: -3.42, Ea: 352920400.0} - high-P-rate-constant: {A: 43000.00000000001, b: 1.5, Ea: 333046400.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 OH(5) (+M) <=> H2O2(8) (+M) - type: falloff - low-P-rate-constant: {A: 2300000000000.0005, b: -0.9, Ea: -7112800.0} - high-P-rate-constant: {A: 74000000000.00002, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH3(14) + OH(5) (+M) <=> CH3OH(20) (+M) - type: falloff - low-P-rate-constant: {A: 4.000000000000001e+30, b: -5.92, Ea: 13137760.0} - high-P-rate-constant: {A: 2790000000000000.5, b: -1.43, Ea: 5564720.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + CO(10) (+M) <=> HCCO(23) (+M) - type: falloff - low-P-rate-constant: {A: 2.6900000000000003e+22, b: -3.74, Ea: 8100224.000000001} - high-P-rate-constant: {A: 50000000000.00001, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(11) + CO(10) (+M) <=> CH2CO(25) (+M) - type: falloff - low-P-rate-constant: {A: 2.6900000000000006e+27, b: -5.11, Ea: 29685480.0} - high-P-rate-constant: {A: 810000000.0000001, b: 0.5, Ea: 18869840.000000004} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2(S)(13) + H2O(28) (+M) <=> CH3OH(20) (+M) - type: falloff - low-P-rate-constant: {A: 1.88e+32, b: -6.36, Ea: 21087360.0} - high-P-rate-constant: {A: 482000000000000.06, b: -1.16, Ea: 4790680.000000001} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: 2 CH3(14) (+M) <=> ethane(1) (+M) - type: falloff - low-P-rate-constant: {A: 3.400000000000001e+35, b: -7.03, Ea: 11556208.000000002} - high-P-rate-constant: {A: 67700000000000.01, b: -1.18, Ea: 2736336.000000001} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H4(26) (+M) <=> C2H2(22) + H2(3) (+M) - type: falloff - low-P-rate-constant: {A: 1.5800000000000006e+48, b: -9.3, Ea: 409195200.0} - high-P-rate-constant: {A: 8000000000000.0, b: 0.44, Ea: 363045680.00000006} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH(9) + H2(3) (+M) <=> CH3(14) (+M) - type: falloff - low-P-rate-constant: {A: 4.820000000000001e+19, b: -2.8, Ea: 2468560.0000000005} - high-P-rate-constant: {A: 1970000000.0000002, b: 0.43, Ea: -1548080.0000000002} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: CH2CO(25) + H(4) (+M) <=> CH2CHO(31) (+M) - type: falloff - low-P-rate-constant: {A: 1.0120000000000002e+36, b: -7.63, Ea: 16125136.000000002} - high-P-rate-constant: {A: 486500000.00000006, b: 0.422, Ea: -7342920.0} - 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: C2H5(27) + CH3(14) (+M) <=> C3H8(33) (+M) - type: falloff - low-P-rate-constant: {A: 2.7100000000000003e+68, b: -16.82, Ea: 54663960.00000001} - high-P-rate-constant: {A: 9430000000.000002, 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} - note: 'Library reaction: GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> H2O2(8) - rate-constant: {A: 5250690.0, b: 1.27262, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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: CH(9) + H(4) <=> CH2(S)(13) - rate-constant: {A: 53700000000.0, b: 0.15395, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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) - rate-constant: {A: 11386000000.0, b: 0.308956, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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: C2H(21) + OH(5) <=> HCCOH(30) - rate-constant: {A: 77000000000.0, b: 4.95181e-08, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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) - rate-constant: {A: 2805150000.0, b: 0.314888, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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: CH3(14) + HCO(12) <=> CH3CHO(32) - rate-constant: {A: 18100000000.000004, b: 0.0, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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: CH2CHO(31) + H(4) <=> CH3CHO(32) - rate-constant: {A: 78286700000.0, b: 0.0631113, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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: 2 CH(9) <=> C2H2(22) - rate-constant: {A: 99813000.0, b: 0.610916, Ea: 0.0} - note: 'Template reaction: R_Recombination | 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/test_data/yaml_writer_data/cantera2/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml deleted file mode 100644 index 346df39d34..0000000000 --- a/test/rmgpy/test_data/yaml_writer_data/cantera2/from_main_test.yaml +++ /dev/null @@ -1,1249 +0,0 @@ -description: RMG-Py Generated Mechanism -generator: 'RMG-Py CanteraWriter2 at /Users/rwest/Code/RMG-Py/rmgpy/yaml_cantera2.py - (git commit: 36d0039)' -cantera-version: '3.1' -units: {length: m, time: s, quantity: mol, activation-energy: J/mol} -phases: -- name: gas - thermo: ideal-gas - elements: [Ar, Br, C, Cl, E, F, H, He, I, N, Ne, O, S, Si] - 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 - reactions: declared-species - transport: mixture-averaged -species: -- name: ethane(1) - composition: {H: 6, C: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 954.5110936886715, 5000.0] - data: - - [3.780345805837327, -0.0032427616688195738, 5.5238540835961135e-05, -6.385877469439608e-08, - 2.28639998353842e-11, -11620.34135275107, 5.210297172176226] - - [4.589795312018622, 0.014150836627966965, -4.7596579825052244e-06, 8.603029496983977e-10, - -6.217238823881424e-14, -12721.75068161533, -3.6171891868496764] - note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH)' - transport: {model: gas, geometry: nonlinear, well-depth: 252.30104810022812, diameter: 4.3020000000000005, - rotational-relaxation: 1.5, note: GRI-Mech} -- name: O(2) - composition: {O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 3381.427070109808, 5000.0] - data: - - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21, - -1.081468248287365e-24, 29230.244128550923, 5.12616427269486] - - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19, - -3.1045794407491553e-23, 29230.244133471373, 5.126164313272914] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: atom, well-depth: 80.00026940977129, diameter: 2.7500000000000004, - note: GRI-Mech} -- name: H2(3) - composition: {H: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1959.0734570532368, 5000.0] - data: - - [3.4353640322436836, 0.000212711088867548, -2.786267109928371e-07, 3.4026847506425956e-10, - -7.76035238245164e-14, -1031.3598354840772, -3.9084169952050014] - - [2.7881746899044373, 0.0005876294327569003, 1.5901580485407815e-07, -5.527498406457646e-11, - 4.343188667565404e-15, -596.1494960879099, 0.11268014479418695] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: linear, well-depth: 38.00012796964137, diameter: 2.92, - polarizability: 0.7900000000000004, rotational-relaxation: 280.0, note: GRI-Mech} -- name: H(4) - composition: {H: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 3381.427070109808, 5000.0] - data: - - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21, - -1.081468248287365e-24, 25474.21776872916, -0.4449728963280224] - - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19, - -3.1045794407491553e-23, 25474.217773649605, -0.444972855749969] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: atom, well-depth: 145.00018762466215, diameter: 2.0500000000000003, - note: GRI-Mech} -- name: OH(5) - composition: {H: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1145.7520269685585, 5000.0] - data: - - [3.514568030889614, 2.927749474273922e-05, -5.321637895868379e-07, 1.0194907787997865e-09, - -3.859453686345065e-13, 3414.2541976175758, 2.104348876239043] - - [3.0719398919454433, 0.0006040155603844118, -1.3978216817494781e-08, -2.1344627096837766e-11, - 2.480657980220244e-15, 3579.386728674486, 4.577999618270958] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: linear, well-depth: 80.00026940977129, diameter: 2.7500000000000004, - note: GRI-Mech} -- name: HO2(6) - composition: {H: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 932.147807123929, 5000.0] - data: - - [4.04594657447324, -0.0017346688146588037, 1.0376730032838863e-05, -1.022036035881876e-08, - 3.3491349668804084e-12, -986.754316874425, 4.6358069149070324] - - [3.2102333691731144, 0.0036794289568842686, -1.2770210213031316e-06, 2.180465263628796e-10, - -1.463389951108199e-14, -910.3663758168628, 8.182947949802738] - note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ)' - transport: {model: gas, geometry: nonlinear, well-depth: 107.40032560095216, diameter: 3.458000000000001, - rotational-relaxation: 1.0, note: GRI-Mech} -- name: O2(7) - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1074.5487910223908, 5000.0] - data: - - [3.5373230506433604, -0.001215723673673554, 5.316226913876108e-06, -4.894494564171178e-09, - 1.4584747893316288e-12, -1038.5885150253216, 4.683679586164618] - - [3.1538173541160557, 0.0016780494172578125, -7.69977463345062e-07, 1.5127621307497415e-10, - -1.0878302972154481e-14, -1040.815775508589, 6.1675778705421145] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: linear, well-depth: 107.40032560095216, diameter: 3.458000000000001, - polarizability: 1.6000000000000008, rotational-relaxation: 3.8, note: GRI-Mech} -- name: H2O2(8) - composition: {H: 2, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 908.8636980899306, 5000.0] - data: - - [3.731366284109007, 0.003350606013094521, 9.350720493428984e-06, -1.521051004866441e-08, - 6.416107043520503e-12, -17721.171163869974, 5.459079107803863] - - [5.415764982526016, 0.002610120173918772, -4.3991489926460024e-07, 4.911425476518949e-11, - -3.352347640995115e-15, -18302.943400742348, -4.022358081202631] - note: 'Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH)' - transport: {model: gas, geometry: nonlinear, well-depth: 107.40032560095216, diameter: 3.458000000000001, - rotational-relaxation: 3.8, note: GRI-Mech} -- name: CH(9) - composition: {H: 1, C: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 926.4996998286691, 5000.0] - data: - - [4.114883798366483, -0.00036105622302789266, -6.34738424724746e-06, 1.0588830857995857e-08, - -4.570592635290404e-12, 75083.85536332303, 1.6126948258692664] - - [2.3397315833288777, 0.0017585822652602947, -8.029170644997589e-07, 1.4045749082137327e-10, - -8.474970838349845e-15, 75650.75149764838, 11.32545135377962] - note: 'Thermo library: primaryThermoLibrary + radical(Cs_P)' - transport: {model: gas, geometry: linear, well-depth: 80.00026940977129, diameter: 2.7500000000000004, - note: GRI-Mech} -- name: CO(10) - composition: {C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1571.6325038092866, 5000.0] - data: - - [3.568380183872591, -0.0008521275749708765, 2.4891831341165422e-06, -1.5633152724367305e-09, - 3.135967411946522e-13, -14284.254949016655, 3.579121029658425] - - [2.913058334465055, 0.0016465903493515035, -6.886211322091902e-07, 1.2103870467221813e-10, - -7.840283442517857e-15, -14180.880154113569, 6.710506180052189] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: linear, well-depth: 98.10027624123336, diameter: 3.6500000000000004, - polarizability: 1.9500000000000008, rotational-relaxation: 1.8, note: GRI-Mech} -- name: CH2(11) - composition: {H: 2, C: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1104.6163817756849, 5000.0] - data: - - [4.011923841489133, -0.00015497839451543438, 3.2629774085156933e-06, -2.4042174893371504e-09, - 5.694965417963233e-13, 45867.680221696675, 0.5332006293939462] - - [3.1498337193348007, 0.0029667428526204092, -9.760559992782986e-07, 1.5411531705304938e-10, - -9.503384326736568e-15, 46058.139092219215, 4.7780774856041885] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8, - note: GRI-Mech} -- name: HCO(12) - composition: {H: 1, C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1565.714132371199, 5000.0] - data: - - [4.35602339043274, -0.0034709024404038355, 1.2566500153664981e-05, -9.99496787565554e-09, - 2.278910275533282e-12, 3995.7703823171323, 2.7511152173315896] - - [4.618552189478943, 0.005044727567949883, -4.392490375225836e-06, 9.733000206186813e-10, - -7.074497320360272e-14, 2787.5657280626556, -2.2289265396150277] - note: 'Thermo group additivity estimation: group(Cds-OdHH) + radical(HCdsJO)' - transport: {model: gas, geometry: nonlinear, well-depth: 498.001556803607, diameter: 3.5900000000000007, - note: GRI-Mech} -- name: CH2(S)(13) - composition: {H: 2, C: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1442.3511750737548, 5000.0] - data: - - [4.102644262821686, -0.0014406893453596408, 5.450704522808327e-06, -3.580035535341835e-09, - 7.561975727674366e-13, 50400.578468202875, -0.411767744752251] - - [2.626461951839261, 0.003947647061872542, -1.499250600733676e-06, 2.545411695073568e-10, - -1.6295740679010454e-14, 50691.75925170181, 6.783860566624157] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8, - note: GRI-Mech} -- name: CH3(14) - composition: {H: 3, C: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1337.620819587787, 5000.0] - data: - - [3.915468545997816, 0.0018415334744105523, 3.487446141728892e-06, -3.3275059960317733e-09, - 8.499669695415019e-13, 16285.63932910768, 0.3517380395131654] - - [3.5414438177641827, 0.0047678891393774115, -1.8214953036507109e-06, 3.2887903936663636e-10, - -2.2254753367320316e-14, 16223.964546647976, 1.6604283078795798] - note: 'Thermo library: primaryThermoLibrary + radical(CH3)' - transport: {model: gas, geometry: nonlinear, well-depth: 144.00072548202698, diameter: 3.8, - note: GRI-Mech} -- name: CH2O(15) - composition: {H: 2, C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1402.2812011786486, 5000.0] - data: - - [4.322896688132622, -0.00506327946440804, 2.151558020865406e-05, -1.7652165578523147e-08, - 4.318158267459416e-12, -14278.956505443542, 2.3924226447408348] - - [3.179936326492375, 0.00955601269235614, -6.273028454801088e-06, 1.3355481910102911e-09, - -9.684126206021399e-14, -15075.21914563935, 4.31085170341811] - note: 'Thermo group additivity estimation: group(Cds-OdHH)' - transport: {model: gas, geometry: nonlinear, well-depth: 498.001556803607, diameter: 3.5900000000000007, - rotational-relaxation: 2.0, note: GRI-Mech} -- name: CH4(16) - composition: {H: 4, C: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1084.123827322365, 5000.0] - data: - - [4.205413249592893, -0.005355550700516357, 2.5112249357340948e-05, -2.137618922935306e-08, - 5.97520127499108e-12, -10161.943218560951, -0.9212721095036059] - - [0.9082771923874331, 0.011454066909071433, -4.571727616998398e-06, 8.29189195152023e-10, - -5.6631286728402924e-14, -9719.979461834091, 13.993029451960226] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: nonlinear, well-depth: 141.400440100105, diameter: 3.746000000000001, - polarizability: 2.6000000000000014, rotational-relaxation: 13.0, note: GRI-Mech} -- name: CO2(17) - composition: {C: 1, O: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 988.8860879833867, 5000.0] - data: - - [3.2786139579157667, 0.0027414907869317043, 7.160850310649065e-06, -1.080287685514878e-08, - 4.14288279908879e-12, -48470.31456638012, 5.979355663789081] - - [4.546085505272925, 0.0029191505308481846, -1.1548474402701926e-06, 2.276560890459939e-10, - -1.7091195474740168e-14, -48980.355193356234, -1.432689313852118] - note: 'Thermo group additivity estimation: missing(O2d-Cdd) + missing(O2d-Cdd) - + group(Cdd-OdOd)' - transport: {model: gas, geometry: linear, well-depth: 244.00106224424113, diameter: 3.763, - polarizability: 2.650000000000001, rotational-relaxation: 2.1, note: GRI-Mech} -- name: CH2OH(18) - composition: {H: 3, C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 895.0128423768832, 5000.0] - data: - - [3.711747875498063, 0.0019310495477475086, 2.1234224669361647e-05, -3.031581261488382e-08, - 1.2487821239782904e-11, -4007.4595420199803, 7.291993676284961] - - [6.0562988011935595, 0.0030217384679415552, 1.720948400698776e-08, -6.962736851576313e-11, - 5.182164230170264e-15, -4890.505525515445, -6.3476542841121555] - note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) + - radical(CsJOH)' - transport: {model: gas, geometry: nonlinear, well-depth: 417.00182525120056, diameter: 3.690000000000001, - dipole: 1.7000000000000006, rotational-relaxation: 2.0, note: GRI-Mech} -- name: CH3O(19) - composition: {H: 3, C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 916.8834490980655, 5000.0] - data: - - [4.0013575561328585, -0.004156835987149363, 3.263543261448762e-05, -3.71118105654598e-08, - 1.3570917933379284e-11, -6.152570493302685, 6.813714035946757] - - [4.016223845036489, 0.006268132072155586, -1.5806804808679084e-06, 2.44606571076615e-10, - -1.7033720648694282e-14, -449.8054684774207, 4.338796349824254] - note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH) + - radical(H3COJ)' - transport: {model: gas, geometry: nonlinear, well-depth: 417.00182525120056, diameter: 3.690000000000001, - dipole: 1.7000000000000006, rotational-relaxation: 2.0, note: GRI-Mech} -- name: CH3OH(20) - composition: {H: 4, C: 1, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 952.1389908637451, 5000.0] - data: - - [3.8949618831293553, -0.0007713534032064971, 2.6475516242260254e-05, -2.9179363149306652e-08, - 1.0083470134889905e-11, -26335.85476940014, 6.364759206338717] - - [3.138078300120791, 0.010354206425018032, -3.569573213259954e-06, 6.2228670380635e-10, - -4.2780556797788775e-14, -26551.895613135097, 8.087777938366735] - note: 'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-OsHHH)' - transport: {model: gas, geometry: nonlinear, well-depth: 481.802091582003, diameter: 3.626000000000001, - rotational-relaxation: 1.0, note: GRI-Mech} -- name: C2H(21) - composition: {H: 1, C: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1076.5739030931832, 5000.0] - data: - - [3.038528423280286, 0.011544944603038693, -2.1326485954432746e-05, 1.819338534674556e-08, - -5.41594365314797e-12, 66398.01413786084, 5.966763865161724] - - [4.008476679662765, 0.002068132533447794, 6.051403922076703e-08, -1.1771143178546624e-10, - 1.292843103778667e-14, 66529.51239223393, 2.796431735903967] - note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) + radical(Acetyl)' - transport: {model: gas, geometry: linear, well-depth: 209.00064369691785, diameter: 4.1000000000000005, - rotational-relaxation: 2.5, note: GRI-Mech} -- name: C2H2(22) - composition: {H: 2, C: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 888.6182543600265, 5000.0] - data: - - [3.0357585217151586, 0.007712248787838784, 2.535472846104679e-06, -1.0814091419221027e-08, - 5.50793884017531e-12, 25852.6438513772, 4.544573545031331] - - [5.7620170200918155, 0.002371637509595834, -1.4961216335698123e-07, -2.1908364280616377e-11, - 2.21719408295192e-15, 25094.4612801627, -9.825927939150352] - note: 'Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH)' - transport: {model: gas, geometry: linear, well-depth: 209.00064369691785, diameter: 4.1000000000000005, - rotational-relaxation: 2.5, note: GRI-Mech} -- name: HCCO(23) - composition: {H: 1, C: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 936.0672810203184, 5000.0] - data: - - [3.4564721955019664, 0.01057287065008409, -7.35997930717575e-06, 7.974865857027052e-10, - 8.644788930195111e-13, 22595.688064401904, 7.094966296818602] - - [5.9981069864241885, 0.003144794134936119, -9.578007435439627e-07, 1.5562106735769888e-10, - -1.0430827416714007e-14, 21969.463783317686, -5.802371777239033] - 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: 150.00110650441783, diameter: 2.500000000000001, - rotational-relaxation: 1.0, note: GRI-Mech} -- name: C2H3(24) - composition: {H: 3, C: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 931.9858880076591, 5000.0] - data: - - [3.9066414443391624, -0.00406161805089794, 3.867505561886614e-05, -4.629356294110721e-08, - 1.7288184850765833e-11, 34797.18098324665, 6.098116827390869] - - [5.448161345038558, 0.004983220634586766, -1.088008027091821e-06, 1.7978956968030537e-10, - -1.4505633804539655e-14, 33829.69476393835, -4.879180043982607] - note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) - + radical(Cds_P)' - transport: {model: gas, geometry: nonlinear, well-depth: 209.00064369691785, diameter: 4.1000000000000005, - rotational-relaxation: 1.0, note: GRI-Mech} -- name: CH2CO(25) - composition: {H: 2, C: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 956.6589663809253, 5000.0] - data: - - [3.5274937117983933, 0.007083323568383587, 9.178495162982448e-06, -1.6427295974845557e-08, - 6.7119937845095964e-12, -7123.942950136391, 5.743686833486504] - - [5.764843860393455, 0.005965775843435247, -1.984972026524795e-06, 3.527701091332367e-10, - -2.5164077388183256e-14, -7928.956600867915, -6.9211732597275475] - note: 'Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)HH) - + missing(Cdd-CdO2d)' - transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006, - rotational-relaxation: 2.0, note: GRI-Mech} -- name: C2H4(26) - composition: {H: 4, C: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 940.4415341496032, 5000.0] - data: - - [3.979761078299263, -0.007575804379415596, 5.5298083380567165e-05, -6.362321213029474e-08, - 2.3177190400951143e-11, 5077.460147499724, 4.0461684201547214] - - [5.202940933280232, 0.007824516477330179, -2.1268877513906106e-06, 3.7970335544514704e-10, - -2.946814128701208e-14, 3936.3029880366635, -6.623812180250903] - note: 'Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH)' - transport: {model: gas, geometry: nonlinear, well-depth: 280.80075319274636, diameter: 3.9710000000000005, - rotational-relaxation: 1.5, note: GRI-Mech} -- name: C2H5(27) - composition: {H: 5, C: 2} - thermo: - model: NASA7 - temperature-ranges: [100.0, 900.3133686413051, 5000.0] - data: - - [3.8218366887126693, -0.0034336137652750723, 5.092576559329648e-05, -6.202121616415652e-08, - 2.3707360339402987e-11, 13066.01287427912, 7.616431110400184] - - [5.156207199872521, 0.009431228225167086, -1.8194614628685796e-06, 2.2119612633683184e-10, - -1.4348159485107404e-14, 12064.083237107747, -2.9109776507588903] - note: 'Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + - radical(CCJ)' - transport: {model: gas, geometry: nonlinear, well-depth: 252.30104810022812, diameter: 4.3020000000000005, - rotational-relaxation: 1.5, note: GRI-Mech} -- name: H2O(28) - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1130.2428926130467, 5000.0] - data: - - [4.057636187975462, -0.0007879398698184641, 2.908788069492715e-06, -1.475204287660629e-09, - 2.128490170160392e-13, -30281.5866521907, -0.31136534685788253] - - [2.8432480470655004, 0.002751089366900853, -7.8103367121036e-07, 1.0724414332729549e-10, - -5.793963421285384e-15, -29958.611693452458, 5.910433578723651] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: nonlinear, well-depth: 572.4019516813576, diameter: 2.6050000000000004, - dipole: 1.8440000000000003, rotational-relaxation: 4.0, note: GRI-Mech} -- name: C(29) - composition: {C: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 3381.427070109808, 5000.0] - data: - - [2.4999999999985287, 9.628563723021598e-15, -1.4423129357510334e-17, 7.111203555044388e-21, - -1.081468248287365e-24, 85474.52470343288, 3.659784206708707] - - [2.499999993394482, 7.0272581087493795e-12, -2.7749960501602356e-15, 4.81886544110849e-19, - -3.1045794407491553e-23, 85474.52470835333, 3.6597842472867588] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: atom, well-depth: 71.40020436655509, diameter: 3.2980000000000005, - note: GRI-Mech} -- name: HCCOH(30) - composition: {H: 2, C: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 1009.8671367328868, 5000.0] - data: - - [3.3040912347897615, 0.012502446003621081, -3.795055354192445e-06, -4.4633009808641336e-09, - 2.663225471130415e-12, 8782.035416515859, 7.197168970728035] - - [6.7124551454507815, 0.005148330500649028, -2.0007834627740915e-06, 3.788190799793496e-10, - -2.7409124748516927e-14, 7780.23551660169, -10.831376654084673] - note: 'Thermo group additivity estimation: group(O2s-CtH) + group(Ct-CtOs) + group(Ct-CtH)' - transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006, - rotational-relaxation: 2.0, note: GRI-Mech} -- name: CH2CHO(31) - composition: {H: 3, C: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 914.2195653125194, 5000.0] - data: - - [3.347148890024995, 0.0012878732026556307, 5.399642419215212e-05, -7.841121904676618e-08, - 3.240708687065647e-11, -2992.8440212693995, 8.9731019330448] - - [11.726154554803275, -0.001473691800042265, 2.907484426602473e-06, -5.970162857550277e-10, - 3.7029752558219025e-14, -5941.538943574109, -38.44712632255116] - 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: 436.0012277388149, diameter: 3.9700000000000006, - rotational-relaxation: 2.0, note: GRI-Mech} -- name: CH3CHO(32) - composition: {H: 4, C: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [100.0, 984.2016120728738, 5000.0] - data: - - [3.7007802531138334, 0.0003879420044348043, 3.8692486968828104e-05, -4.5244175226526585e-08, - 1.588568911984255e-11, -21380.907966251474, 9.13565622207468] - - [4.588928731919886, 0.01288931344454544, -4.914985254816196e-06, 9.265000639719394e-10, - -6.710044287886815e-14, -22336.02926281222, 0.9008805816430335] - note: 'Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)' - transport: {model: gas, geometry: nonlinear, well-depth: 436.0012277388149, diameter: 3.9700000000000006, - rotational-relaxation: 2.0, note: GRI-Mech} -- name: C3H8(33) - composition: {H: 8, C: 3} - thermo: - model: NASA7 - temperature-ranges: [100.0, 986.5741824852131, 5000.0] - data: - - [3.052565931612535, 0.01250994052655728, 3.793862567309607e-05, -5.120220837447088e-08, - 1.8706492840834734e-11, -14454.176775999556, 10.067246001067637] - - [5.91316392026703, 0.021876253744009963, -8.176607701325125e-06, 1.4985452522965277e-09, - -1.0599135379428694e-13, -16038.878659602295, -8.865558390351929] - note: 'Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) - + group(Cs-CsHHH)' - transport: {model: gas, geometry: nonlinear, well-depth: 266.8010668626943, diameter: 4.982000000000001, - rotational-relaxation: 1.0, note: GRI-Mech} -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - 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] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: linear, well-depth: 97.53030619382686, diameter: 3.621000000000001, - polarizability: 1.760000000000001, rotational-relaxation: 4.0, note: GRI-Mech} -- name: Ar - composition: {Ar: 1} - thermo: - model: NASA7 - 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] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: atom, well-depth: 136.50054988458677, diameter: 3.3300000000000005, - note: GRI-Mech} -- name: He - composition: {He: 1} - thermo: - model: NASA7 - 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] - note: 'Thermo library: primaryThermoLibrary' - transport: {model: gas, geometry: atom, well-depth: 10.2, diameter: 2.5760000000000005, - note: NOx2018} -- name: Ne - composition: {Ne: 1} - thermo: - model: NASA7 - 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] - 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!} -reactions: -- equation: O(2) + H2(3) <=> H(4) + OH(5) - rate-constant: {A: 0.038700000000000005, b: 2.7, Ea: 26191.84} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + HO2(6) <=> O2(7) + OH(5) - rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + H2O2(8) <=> OH(5) + HO2(6) - rate-constant: {A: 9.63, b: 2.0, Ea: 16736.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH(9) <=> H(4) + CO(10) - rate-constant: {A: 57000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2(11) <=> H(4) + HCO(12) - rate-constant: {A: 80000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2(S)(13) <=> H2(3) + CO(10) - rate-constant: {A: 15000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2(S)(13) <=> H(4) + HCO(12) - rate-constant: {A: 15000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3(14) <=> H(4) + CH2O(15) - rate-constant: {A: 50600000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH4(16) <=> OH(5) + CH3(14) - rate-constant: {A: 1020.0000000000001, b: 1.5, Ea: 35982.4} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + HCO(12) <=> OH(5) + CO(10) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + HCO(12) <=> H(4) + CO2(17) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2O(15) <=> OH(5) + HCO(12) - rate-constant: {A: 39000000.00000001, b: 0.0, Ea: 14811.36} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2OH(18) <=> OH(5) + CH2O(15) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3O(19) <=> OH(5) + CH2O(15) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3OH(20) <=> OH(5) + CH2OH(18) - rate-constant: {A: 0.38800000000000007, b: 2.5, Ea: 12970.4} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3OH(20) <=> OH(5) + CH3O(19) - rate-constant: {A: 0.13000000000000003, b: 2.5, Ea: 20920.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H(21) <=> CO(10) + CH(9) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H2(22) <=> H(4) + HCCO(23) - rate-constant: {A: 13.500000000000002, b: 2.0, Ea: 7949.6} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H2(22) <=> OH(5) + C2H(21) - rate-constant: {A: 46000000000000.01, b: -1.41, Ea: 121126.8} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H2(22) <=> CO(10) + CH2(11) - rate-constant: {A: 6.940000000000001, b: 2.0, Ea: 7949.6} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H3(24) <=> H(4) + CH2CO(25) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H4(26) <=> HCO(12) + CH3(14) - rate-constant: {A: 12.500000000000002, b: 1.83, Ea: 920.48} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H5(27) <=> CH2O(15) + CH3(14) - rate-constant: {A: 22400000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + ethane(1) <=> OH(5) + C2H5(27) - rate-constant: {A: 89.80000000000001, b: 1.92, Ea: 23806.96} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + HCCO(23) <=> H(4) + CO(10) + CO(10) - rate-constant: {A: 100000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2CO(25) <=> OH(5) + HCCO(23) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 33472.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2CO(25) <=> CO2(17) + CH2(11) - rate-constant: {A: 1750000.0000000002, b: 0.0, Ea: 5648.400000000001} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CO(10) <=> O(2) + CO2(17) - rate-constant: {A: 2500000.0000000005, b: 0.0, Ea: 199995.2} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2O(15) <=> HO2(6) + HCO(12) - rate-constant: {A: 100000000.00000001, b: 0.0, Ea: 167360.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + O2(7) + H(4) <=> O2(7) + HO2(6) - rate-constant: {A: 20800000.000000004, b: -1.24, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + H(4) + H2O(28) <=> HO2(6) + H2O(28) - rate-constant: {A: 11260000.000000002, b: -0.76, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + H(4) <=> O(2) + OH(5) - rate-constant: {A: 26500000000.000004, b: -0.6707, Ea: 71299.54400000001} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + H(4) + H2(3) <=> H2(3) + H2(3) - rate-constant: {A: 90000.00000000001, b: -0.6, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + H(4) + H2O(28) <=> H2(3) + H2O(28) - rate-constant: {A: 60000000.00000001, b: -1.25, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + H(4) + CO2(17) <=> H2(3) + CO2(17) - rate-constant: {A: 550000000.0000001, b: -2.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> O(2) + H2O(28) - rate-constant: {A: 3970000.0000000005, b: 0.0, Ea: 2807.464} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> O2(7) + H2(3) - rate-constant: {A: 44800000.00000001, b: 0.0, Ea: 4468.512000000001} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> OH(5) + OH(5) - rate-constant: {A: 84000000.00000001, b: 0.0, Ea: 2656.84} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + H2O2(8) <=> HO2(6) + H2(3) - rate-constant: {A: 12.100000000000001, b: 2.0, Ea: 21756.8} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + H2O2(8) <=> OH(5) + H2O(28) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 15062.400000000001} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH(9) <=> H2(3) + C(29) - rate-constant: {A: 165000000.00000003, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2(S)(13) <=> H2(3) + CH(9) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH4(16) <=> H2(3) + CH3(14) - rate-constant: {A: 660.0000000000001, b: 1.62, Ea: 45354.560000000005} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HCO(12) <=> H2(3) + CO(10) - rate-constant: {A: 73400000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2O(15) <=> H2(3) + HCO(12) - rate-constant: {A: 57.40000000000001, b: 1.9, Ea: 11472.528} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2OH(18) <=> H2(3) + CH2O(15) - rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2OH(18) <=> OH(5) + CH3(14) - rate-constant: {A: 165000.00000000003, b: 0.65, Ea: -1188.256} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2OH(18) <=> H2O(28) + CH2(S)(13) - rate-constant: {A: 32800000.000000004, b: -0.09, Ea: 2552.2400000000002} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3O(19) <=> H(4) + CH2OH(18) - rate-constant: {A: 41.50000000000001, b: 1.63, Ea: 8050.0160000000005} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3O(19) <=> H2(3) + CH2O(15) - rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3O(19) <=> OH(5) + CH3(14) - rate-constant: {A: 1500000.0000000002, b: 0.5, Ea: -460.24} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3O(19) <=> H2O(28) + CH2(S)(13) - rate-constant: {A: 262000000.00000003, b: -0.23, Ea: 4476.88} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3OH(20) <=> H2(3) + CH2OH(18) - rate-constant: {A: 17.000000000000004, b: 2.1, Ea: 20376.08} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3OH(20) <=> H2(3) + CH3O(19) - rate-constant: {A: 4.200000000000001, b: 2.1, Ea: 20376.08} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H3(24) <=> H2(3) + C2H2(22) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H4(26) <=> H2(3) + C2H3(24) - rate-constant: {A: 1.3250000000000002, b: 2.53, Ea: 51212.16} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H5(27) <=> H2(3) + C2H4(26) - rate-constant: {A: 2000000.0000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + ethane(1) <=> H2(3) + C2H5(27) - rate-constant: {A: 115.00000000000001, b: 1.9, Ea: 31505.52} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HCCO(23) <=> CO(10) + CH2(S)(13) - rate-constant: {A: 100000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2CO(25) <=> H2(3) + HCCO(23) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 33472.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2CO(25) <=> CO(10) + CH3(14) - rate-constant: {A: 11300000.000000002, b: 0.0, Ea: 14342.752} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HCCOH(30) <=> H(4) + CH2CO(25) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + H2(3) <=> H(4) + H2O(28) - rate-constant: {A: 216.00000000000003, b: 1.51, Ea: 14351.12} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + OH(5) <=> O(2) + H2O(28) - rate-constant: {A: 0.0357, b: 2.4, Ea: -8828.24} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28) - duplicate: true - rate-constant: {A: 14500000.000000002, b: 0.0, Ea: -2092.0} -- equation: OH(5) + HO2(6) <=> O2(7) + H2O(28) - duplicate: true - rate-constant: {A: 5000000000.000001, b: 0.0, Ea: 72508.72} -- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28) - duplicate: true - rate-constant: {A: 2000000.0000000002, b: 0.0, Ea: 1786.568} -- equation: OH(5) + H2O2(8) <=> HO2(6) + H2O(28) - duplicate: true - rate-constant: {A: 1700000000000.0002, b: 0.0, Ea: 123051.44} -- equation: OH(5) + C(29) <=> H(4) + CO(10) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH(9) <=> H(4) + HCO(12) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2(11) <=> H(4) + CH2O(15) - rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2(11) <=> H2O(28) + CH(9) - rate-constant: {A: 11.300000000000002, b: 2.0, Ea: 12552.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2(S)(13) <=> H(4) + CH2O(15) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(11) - rate-constant: {A: 56.00000000000001, b: 1.6, Ea: 22677.280000000002} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3(14) <=> H2O(28) + CH2(S)(13) - rate-constant: {A: 644000000000.0001, b: -1.34, Ea: 5928.728} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH4(16) <=> H2O(28) + CH3(14) - rate-constant: {A: 100.00000000000001, b: 1.6, Ea: 13054.08} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CO(10) <=> H(4) + CO2(17) - rate-constant: {A: 47.60000000000001, b: 1.228, Ea: 292.88} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + HCO(12) <=> H2O(28) + CO(10) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2O(15) <=> H2O(28) + HCO(12) - rate-constant: {A: 3430.0000000000005, b: 1.18, Ea: -1870.248} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2OH(18) <=> H2O(28) + CH2O(15) - rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3O(19) <=> H2O(28) + CH2O(15) - rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH2OH(18) - rate-constant: {A: 1.4400000000000002, b: 2.0, Ea: -3514.56} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3OH(20) <=> H2O(28) + CH3O(19) - rate-constant: {A: 6.300000000000001, b: 2.0, Ea: 6276.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H(21) <=> H(4) + HCCO(23) - rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H2(22) <=> H(4) + CH2CO(25) - rate-constant: {A: 2.1800000000000005e-10, b: 4.5, Ea: -4184.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H2(22) <=> H(4) + HCCOH(30) - rate-constant: {A: 0.5040000000000001, b: 2.3, Ea: 56484.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H2(22) <=> H2O(28) + C2H(21) - rate-constant: {A: 33.7, b: 2.0, Ea: 58576.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H2(22) <=> CO(10) + CH3(14) - rate-constant: {A: 4.830000000000001e-10, b: 4.0, Ea: -8368.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H3(24) <=> H2O(28) + C2H2(22) - rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + C2H4(26) <=> H2O(28) + C2H3(24) - rate-constant: {A: 3.6000000000000005, b: 2.0, Ea: 10460.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + ethane(1) <=> H2O(28) + C2H5(27) - rate-constant: {A: 3.5400000000000005, b: 2.12, Ea: 3640.08} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2CO(25) <=> H2O(28) + HCCO(23) - rate-constant: {A: 7500000.000000001, b: 0.0, Ea: 8368.0} - note: 'Source: Library GRI-Mech3.0' -- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8) - duplicate: true - rate-constant: {A: 130000.00000000001, b: 0.0, Ea: -6819.92} -- equation: HO2(6) + HO2(6) <=> O2(7) + H2O2(8) - duplicate: true - rate-constant: {A: 420000000.00000006, b: 0.0, Ea: 50208.0} -- equation: HO2(6) + CH2(11) <=> OH(5) + CH2O(15) - rate-constant: {A: 20000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: HO2(6) + CH3(14) <=> O2(7) + CH4(16) - rate-constant: {A: 1000000.0000000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: HO2(6) + CH3(14) <=> OH(5) + CH3O(19) - rate-constant: {A: 37800000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: HO2(6) + CO(10) <=> OH(5) + CO2(17) - rate-constant: {A: 150000000.00000003, b: 0.0, Ea: 98742.40000000001} - note: 'Source: Library GRI-Mech3.0' -- equation: HO2(6) + CH2O(15) <=> H2O2(8) + HCO(12) - rate-constant: {A: 5.6000000000000005, b: 2.0, Ea: 50208.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + C(29) <=> O(2) + CO(10) - rate-constant: {A: 58000000.00000001, b: 0.0, Ea: 2409.984} - note: 'Source: Library GRI-Mech3.0' -- equation: C(29) + CH2(11) <=> H(4) + C2H(21) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: C(29) + CH3(14) <=> H(4) + C2H2(22) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH(9) <=> O(2) + HCO(12) - rate-constant: {A: 67100000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H2(3) + CH(9) <=> H(4) + CH2(11) - rate-constant: {A: 108000000.00000001, b: 0.0, Ea: 13012.24} - note: 'Source: Library GRI-Mech3.0' -- equation: H2O(28) + CH(9) <=> H(4) + CH2O(15) - rate-constant: {A: 5710000.000000001, b: 0.0, Ea: -3158.92} - note: 'Source: Library GRI-Mech3.0' -- equation: CH(9) + CH2(11) <=> H(4) + C2H2(22) - rate-constant: {A: 40000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH(9) + CH3(14) <=> H(4) + C2H3(24) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH(9) + CH4(16) <=> H(4) + C2H4(26) - rate-constant: {A: 60000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CO2(17) + CH(9) <=> CO(10) + HCO(12) - rate-constant: {A: 190000000.00000003, b: 0.0, Ea: 66073.728} - note: 'Source: Library GRI-Mech3.0' -- equation: CH(9) + CH2O(15) <=> H(4) + CH2CO(25) - rate-constant: {A: 94600000.00000001, b: 0.0, Ea: -2154.76} - note: 'Source: Library GRI-Mech3.0' -- equation: CH(9) + HCCO(23) <=> CO(10) + C2H2(22) - rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2(11) <=> H(4) + OH(5) + CO(10) - rate-constant: {A: 5000000.000000001, b: 0.0, Ea: 6276.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H2(3) + CH2(11) <=> H(4) + CH3(14) - rate-constant: {A: 0.5000000000000001, b: 2.0, Ea: 30250.32} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(11) + CH2(11) <=> H2(3) + C2H2(22) - rate-constant: {A: 1600000000.0000002, b: 0.0, Ea: 49973.696} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(11) + CH3(14) <=> H(4) + C2H4(26) - rate-constant: {A: 40000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(11) + CH4(16) <=> CH3(14) + CH3(14) - rate-constant: {A: 2.4600000000000004, b: 2.0, Ea: 34601.68} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(11) + HCCO(23) <=> CO(10) + C2H3(24) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2(S)(13) <=> H(4) + OH(5) + CO(10) - rate-constant: {A: 28000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2(S)(13) <=> H2O(28) + CO(10) - rate-constant: {A: 12000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H2(3) + CH2(S)(13) <=> H(4) + CH3(14) - rate-constant: {A: 70000000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H2O(28) + CH2(S)(13) <=> H2O(28) + CH2(11) - rate-constant: {A: 30000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(S)(13) + CH3(14) <=> H(4) + C2H4(26) - rate-constant: {A: 12000000.000000002, b: 0.0, Ea: -2384.88} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(S)(13) + CH4(16) <=> CH3(14) + CH3(14) - rate-constant: {A: 16000000.000000002, b: 0.0, Ea: -2384.88} - note: 'Source: Library GRI-Mech3.0' -- equation: CO(10) + CH2(S)(13) <=> CO(10) + CH2(11) - rate-constant: {A: 9000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CO2(17) + CH2(S)(13) <=> CO2(17) + CH2(11) - rate-constant: {A: 7000000.000000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CO2(17) + CH2(S)(13) <=> CO(10) + CH2O(15) - rate-constant: {A: 14000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(S)(13) + ethane(1) <=> CH3(14) + C2H5(27) - rate-constant: {A: 40000000.00000001, b: 0.0, Ea: -2301.2000000000003} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH3(14) <=> O(2) + CH3O(19) - rate-constant: {A: 35600000.00000001, b: 0.0, Ea: 127528.32} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH3(14) <=> OH(5) + CH2O(15) - rate-constant: {A: 2310000.0000000005, b: 0.0, Ea: 84997.96} - note: 'Source: Library GRI-Mech3.0' -- equation: H2O2(8) + CH3(14) <=> HO2(6) + CH4(16) - rate-constant: {A: 0.024500000000000004, b: 2.47, Ea: 21673.120000000003} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + CH3(14) <=> H(4) + C2H5(27) - rate-constant: {A: 6840000.000000001, b: 0.1, Ea: 44350.4} - note: 'Source: Library GRI-Mech3.0' -- equation: HCO(12) + CH3(14) <=> CO(10) + CH4(16) - rate-constant: {A: 26480000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2O(15) + CH3(14) <=> HCO(12) + CH4(16) - rate-constant: {A: 0.0033200000000000005, b: 2.81, Ea: 24518.24} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + CH3OH(20) <=> CH2OH(18) + CH4(16) - rate-constant: {A: 30.000000000000004, b: 1.5, Ea: 41588.96} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + CH3OH(20) <=> CH3O(19) + CH4(16) - rate-constant: {A: 10.000000000000002, b: 1.5, Ea: 41588.96} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + C2H4(26) <=> CH4(16) + C2H3(24) - rate-constant: {A: 0.22700000000000004, b: 2.0, Ea: 38492.8} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + ethane(1) <=> CH4(16) + C2H5(27) - rate-constant: {A: 6.1400000000000015, b: 1.74, Ea: 43722.8} - note: 'Source: Library GRI-Mech3.0' -- equation: H2O(28) + HCO(12) <=> H(4) + H2O(28) + CO(10) - rate-constant: {A: 1500000000000.0002, b: -1.0, Ea: 71128.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + HCO(12) <=> HO2(6) + CO(10) - rate-constant: {A: 13450000.000000002, b: 0.0, Ea: 1673.6000000000001} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2OH(18) <=> HO2(6) + CH2O(15) - rate-constant: {A: 18000000.000000004, b: 0.0, Ea: 3765.6000000000004} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH3O(19) <=> HO2(6) + CH2O(15) - rate-constant: {A: 4.2800000000000005e-19, b: 7.6, Ea: -14769.52} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + C2H(21) <=> CO(10) + HCO(12) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: -3158.92} - note: 'Source: Library GRI-Mech3.0' -- equation: H2(3) + C2H(21) <=> H(4) + C2H2(22) - rate-constant: {A: 56800.00000000001, b: 0.9, Ea: 8338.712} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + C2H3(24) <=> HCO(12) + CH2O(15) - rate-constant: {A: 45800000000.00001, b: -1.39, Ea: 4246.76} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + C2H5(27) <=> HO2(6) + C2H4(26) - rate-constant: {A: 840000.0000000001, b: 0.0, Ea: 16213.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + HCCO(23) <=> OH(5) + CO(10) + CO(10) - rate-constant: {A: 3200000.0000000005, b: 0.0, Ea: 3573.136} - note: 'Source: Library GRI-Mech3.0' -- equation: HCCO(23) + HCCO(23) <=> CO(10) + CO(10) + C2H2(22) - rate-constant: {A: 10000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3(14) <=> H(4) + H2(3) + CO(10) - rate-constant: {A: 33700000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H4(26) <=> H(4) + CH2CHO(31) - rate-constant: {A: 6.700000000000001, b: 1.83, Ea: 920.48} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + C2H5(27) <=> H(4) + CH3CHO(32) - rate-constant: {A: 109600000.00000001, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3(14) <=> H2(3) + CH2O(15) - rate-constant: {A: 8000.000000000001, b: 0.5, Ea: -7342.92} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2(11) <=> H(4) + H(4) + CO2(17) - rate-constant: {A: 5800000.000000001, b: 0.0, Ea: 6276.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2(11) <=> O(2) + CH2O(15) - rate-constant: {A: 2400000.0000000005, b: 0.0, Ea: 6276.0} - note: 'Source: Library GRI-Mech3.0' -- equation: CH2(11) + CH2(11) <=> H(4) + H(4) + C2H2(22) - rate-constant: {A: 200000000.00000003, b: 0.0, Ea: 45977.976} - note: 'Source: Library GRI-Mech3.0' -- equation: H2O(28) + CH2(S)(13) <=> H2(3) + CH2O(15) - rate-constant: {A: 68200.00000000001, b: 0.25, Ea: -3912.04} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + C2H3(24) <=> O(2) + CH2CHO(31) - rate-constant: {A: 303000.00000000006, b: 0.29, Ea: 46.024} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + C2H3(24) <=> HO2(6) + C2H2(22) - rate-constant: {A: 1.3370000000000002, b: 1.61, Ea: -1606.656} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3CHO(32) <=> OH(5) + CH2CHO(31) - rate-constant: {A: 2920000.0000000005, b: 0.0, Ea: 7564.6720000000005} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH3CHO(32) <=> OH(5) + CO(10) + CH3(14) - rate-constant: {A: 2920000.0000000005, b: 0.0, Ea: 7564.6720000000005} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH3CHO(32) <=> HO2(6) + CO(10) + CH3(14) - rate-constant: {A: 30100000.000000004, b: 0.0, Ea: 163803.6} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3CHO(32) <=> H2(3) + CH2CHO(31) - rate-constant: {A: 2050.0000000000005, b: 1.16, Ea: 10062.52} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3CHO(32) <=> H2(3) + CO(10) + CH3(14) - rate-constant: {A: 2050.0000000000005, b: 1.16, Ea: 10062.52} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3CHO(32) <=> H2O(28) + CO(10) + CH3(14) - rate-constant: {A: 23430.000000000004, b: 0.73, Ea: -4656.792} - note: 'Source: Library GRI-Mech3.0' -- equation: HO2(6) + CH3CHO(32) <=> H2O2(8) + CO(10) + CH3(14) - rate-constant: {A: 3010000.0000000005, b: 0.0, Ea: 49885.832} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + CH3CHO(32) <=> CO(10) + CH3(14) + CH4(16) - rate-constant: {A: 2.7200000000000006, b: 1.77, Ea: 24769.280000000002} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CH2CHO(31) <=> H(4) + CO2(17) + CH2(11) - rate-constant: {A: 150000000.00000003, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2CHO(31) <=> OH(5) + CO(10) + CH2O(15) - rate-constant: {A: 18100.000000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + CH2CHO(31) <=> OH(5) + HCO(12) + HCO(12) - rate-constant: {A: 23500.000000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2CHO(31) <=> HCO(12) + CH3(14) - rate-constant: {A: 22000000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2CHO(31) <=> H2(3) + CH2CO(25) - rate-constant: {A: 11000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2CHO(31) <=> H2O(28) + CH2CO(25) - rate-constant: {A: 12000000.000000002, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH2CHO(31) <=> HCO(12) + CH2OH(18) - rate-constant: {A: 30100000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + O(2) (+ M) <=> O2(7) (+ M) - type: three-body - rate-constant: {A: 120000.00000000001, b: -1.0, Ea: 0.0} - efficiencies: {CH4(16): 2, CO2(17): 3.6, ethane(1): 3, H2O(28): 15.4, H2(3): 2.4, - Ar: 0.83} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + H(4) (+ M) <=> OH(5) (+ M) - type: three-body - rate-constant: {A: 500000.0000000001, b: -1.0, Ea: 0.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: O2(7) + H(4) (+ M) <=> HO2(6) (+ M) - type: three-body - rate-constant: {A: 2800000.0000000005, b: -0.86, Ea: 0.0} - efficiencies: {CO2(17): 1.5, ethane(1): 1.5, H2O(28): 0, O2(7): 0, N2: 0, Ar: 0} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + H(4) (+ M) <=> H2(3) (+ M) - type: three-body - rate-constant: {A: 1000000.0000000002, b: -1.0, Ea: 0.0} - efficiencies: {CH4(16): 2, CO2(17): 0, ethane(1): 3, H2O(28): 0, H2(3): 0, Ar: 0.63} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + OH(5) (+ M) <=> H2O(28) (+ M) - type: three-body - rate-constant: {A: 22000000000.000004, b: -2.0, Ea: 0.0} - efficiencies: {ethane(1): 3, CH4(16): 2, H2(3): 0.73, H2O(28): 3.65, Ar: 0.38} - note: 'Source: Library GRI-Mech3.0' -- equation: HCO(12) (+ M) <=> H(4) + CO(10) (+ M) - type: three-body - rate-constant: {A: 187000000000.00003, b: -1.0, Ea: 71128.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 0, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: O(2) + CO(10) (+ M) <=> CO2(17) (+ M) - type: falloff - high-P-rate-constant: {A: 18000.000000000004, b: 0.0, Ea: 9978.84} - low-P-rate-constant: {A: 602.0000000000001, b: 0.0, Ea: 12552.0} - efficiencies: {CH4(16): 2, CO2(17): 3.5, ethane(1): 3, H2O(28): 6, H2(3): 2, O2(7): 6, - Ar: 0.5} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2(11) (+ M) <=> CH3(14) (+ M) - type: falloff - high-P-rate-constant: {A: 600000000.0000001, b: 0.0, Ea: 0.0} - low-P-rate-constant: {A: 104000000000000.02, b: -2.76, Ea: 6694.400000000001} - Troe: {A: 0.562, T3: 91.0, T1: 5836.0, T2: 8552.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3(14) (+ M) <=> CH4(16) (+ M) - type: falloff - high-P-rate-constant: {A: 13900000000.000002, b: -0.534, Ea: 2242.6240000000003} - low-P-rate-constant: {A: 2.6200000000000005e+21, b: -4.76, Ea: 10208.960000000001} - Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} - efficiencies: {CH4(16): 3, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HCO(12) (+ M) <=> CH2O(15) (+ M) - type: falloff - high-P-rate-constant: {A: 1090000.0000000002, b: 0.48, Ea: -1087.8400000000001} - low-P-rate-constant: {A: 2470000000000.0005, b: -2.57, Ea: 1778.2} - Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2O(15) (+ M) <=> CH2OH(18) (+ M) - type: falloff - high-P-rate-constant: {A: 540000.0000000001, b: 0.454, Ea: 15062.400000000001} - low-P-rate-constant: {A: 1.2700000000000002e+20, b: -4.82, Ea: 27321.52} - Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2O(15) (+ M) <=> CH3O(19) (+ M) - type: falloff - high-P-rate-constant: {A: 540000.0000000001, b: 0.454, Ea: 10878.4} - low-P-rate-constant: {A: 2.2000000000000005e+18, b: -4.8, Ea: 23263.04} - Troe: {A: 0.758, T3: 94.0, T1: 1555.0, T2: 4200.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2OH(18) (+ M) <=> CH3OH(20) (+ M) - type: falloff - high-P-rate-constant: {A: 1055000.0000000002, b: 0.5, Ea: 359.824} - low-P-rate-constant: {A: 4.360000000000001e+19, b: -4.65, Ea: 21254.72} - Troe: {A: 0.6, T3: 100.0, T1: 90000.0, T2: 10000.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH3O(19) (+ M) <=> CH3OH(20) (+ M) - type: falloff - high-P-rate-constant: {A: 2430000.0000000005, b: 0.515, Ea: 209.20000000000002} - low-P-rate-constant: {A: 4.660000000000001e+29, b: -7.44, Ea: 58910.72} - Troe: {A: 0.7, T3: 100.0, T1: 90000.0, T2: 10000.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H(21) (+ M) <=> C2H2(22) (+ M) - type: falloff - high-P-rate-constant: {A: 100000000000.00002, b: -1.0, Ea: 0.0} - low-P-rate-constant: {A: 3.750000000000001e+21, b: -4.8, Ea: 7949.6} - Troe: {A: 0.6464, T3: 132.0, T1: 1315.0, T2: 5566.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H2(22) (+ M) <=> C2H3(24) (+ M) - type: falloff - high-P-rate-constant: {A: 5600000.000000001, b: 0.0, Ea: 10041.6} - low-P-rate-constant: {A: 3.8000000000000008e+28, b: -7.27, Ea: 30208.48} - Troe: {A: 0.7507, T3: 98.5, T1: 1302.0, T2: 4167.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H3(24) (+ M) <=> C2H4(26) (+ M) - type: falloff - high-P-rate-constant: {A: 6080000.000000001, b: 0.27, Ea: 1171.52} - low-P-rate-constant: {A: 1.4000000000000003e+18, b: -3.86, Ea: 13890.880000000001} - Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H4(26) (+ M) <=> C2H5(27) (+ M) - type: falloff - high-P-rate-constant: {A: 540000.0000000001, b: 0.454, Ea: 7614.88} - low-P-rate-constant: {A: 6.0000000000000005e+29, b: -7.62, Ea: 29162.48} - Troe: {A: 0.9753, T3: 210.0, T1: 984.0, T2: 4374.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + C2H5(27) (+ M) <=> ethane(1) (+ M) - type: falloff - high-P-rate-constant: {A: 521000000000.00006, b: -0.99, Ea: 6610.72} - low-P-rate-constant: {A: 1.9900000000000005e+29, b: -7.08, Ea: 27970.04} - Troe: {A: 0.8422, T3: 125.0, T1: 2219.0, T2: 6882.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H2(3) + CO(10) (+ M) <=> CH2O(15) (+ M) - type: falloff - high-P-rate-constant: {A: 43.00000000000001, b: 1.5, Ea: 333046.4} - low-P-rate-constant: {A: 5070000000000001.0, b: -3.42, Ea: 352920.4} - Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 10300.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + OH(5) (+ M) <=> H2O2(8) (+ M) - type: falloff - high-P-rate-constant: {A: 74000000.00000001, b: -0.37, Ea: 0.0} - low-P-rate-constant: {A: 2300000.0000000005, b: -0.9, Ea: -7112.8} - Troe: {A: 0.7346, T3: 94.0, T1: 1756.0, T2: 5182.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: OH(5) + CH3(14) (+ M) <=> CH3OH(20) (+ M) - type: falloff - high-P-rate-constant: {A: 2790000000000.0005, b: -1.43, Ea: 5564.72} - low-P-rate-constant: {A: 4.000000000000001e+24, b: -5.92, Ea: 13137.76} - Troe: {A: 0.412, T3: 195.0, T1: 5900.0, T2: 6394.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: CO(10) + CH(9) (+ M) <=> HCCO(23) (+ M) - type: falloff - high-P-rate-constant: {A: 50000000.00000001, b: 0.0, Ea: 0.0} - low-P-rate-constant: {A: 2.6900000000000004e+16, b: -3.74, Ea: 8100.224} - Troe: {A: 0.5757, T3: 237.0, T1: 1652.0, T2: 5069.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: CO(10) + CH2(11) (+ M) <=> CH2CO(25) (+ M) - type: falloff - high-P-rate-constant: {A: 810000.0000000001, b: 0.5, Ea: 18869.84} - low-P-rate-constant: {A: 2.6900000000000005e+21, b: -5.11, Ea: 29685.48} - Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H2O(28) + CH2(S)(13) (+ M) <=> CH3OH(20) (+ M) - type: falloff - high-P-rate-constant: {A: 482000000000.00006, b: -1.16, Ea: 4790.68} - low-P-rate-constant: {A: 1.8800000000000002e+26, b: -6.36, Ea: 21087.36} - Troe: {A: 0.6027, T3: 208.0, T1: 3922.0, T2: 10180.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + CH3(14) (+ M) <=> ethane(1) (+ M) - type: falloff - high-P-rate-constant: {A: 67700000000.00001, b: -1.18, Ea: 2736.3360000000002} - low-P-rate-constant: {A: 3.4000000000000005e+29, b: -7.03, Ea: 11556.208} - Troe: {A: 0.619, T3: 73.2, T1: 1180.0, T2: 9999.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: C2H4(26) (+ M) <=> H2(3) + C2H2(22) (+ M) - type: falloff - high-P-rate-constant: {A: 8000000000000.0, b: 0.44, Ea: 363045.68} - low-P-rate-constant: {A: 1.5800000000000004e+45, b: -9.3, Ea: 409195.2} - Troe: {A: 0.7345, T3: 180.0, T1: 1035.0, T2: 5417.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H2(3) + CH(9) (+ M) <=> CH3(14) (+ M) - type: falloff - high-P-rate-constant: {A: 1970000.0000000002, b: 0.43, Ea: -1548.0800000000002} - low-P-rate-constant: {A: 48200000000000.01, b: -2.8, Ea: 2468.56} - Troe: {A: 0.578, T3: 122.0, T1: 2535.0, T2: 9365.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + CH2CO(25) (+ M) <=> CH2CHO(31) (+ M) - type: falloff - high-P-rate-constant: {A: 486500.00000000006, b: 0.422, Ea: -7342.92} - low-P-rate-constant: {A: 1.0120000000000002e+30, b: -7.63, Ea: 16125.136} - Troe: {A: 0.465, T3: 201.0, T1: 1773.0, T2: 5333.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: CH3(14) + C2H5(27) (+ M) <=> C3H8(33) (+ M) - type: falloff - high-P-rate-constant: {A: 9430000.000000002, b: 0.0, Ea: 0.0} - low-P-rate-constant: {A: 2.7100000000000003e+62, b: -16.82, Ea: 54663.96} - Troe: {A: 0.1527, T3: 291.0, T1: 2742.0, T2: 7748.0} - efficiencies: {CH4(16): 2, CO2(17): 2, ethane(1): 3, H2O(28): 6, H2(3): 2, Ar: 0.7} - note: 'Source: Library GRI-Mech3.0' -- equation: H(4) + HO2(6) <=> H2O2(8) - rate-constant: {A: 5250.69, b: 1.27262, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 53700000.0, b: 0.15395, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 11386000.0, b: 0.308956, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 77000000.0, b: 4.95181e-08, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 2805150.0, b: 0.314888, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 18100000.000000004, b: 0.0, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 78286700.0, b: 0.0631113, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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) - rate-constant: {A: 99813.0, b: 0.610916, Ea: 0.0} - note: 'Source: Template family R_Recombination | 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/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml b/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml deleted file mode 100644 index 7edfc6dba0..0000000000 --- a/test/rmgpy/test_data/yaml_writer_data/ck2yaml/from_main_test.yaml +++ /dev/null @@ -1,2151 +0,0 @@ -generator: ck2yaml -input-files: [chem_annotated.inp, tran.dat] -cantera-version: 3.1.0 -date: Sun, 03 May 2026 13:46:02 -0400 - -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: - - [3.78034581, -3.24276167e-03, 5.52385408e-05, -6.38587747e-08, - 2.28639998e-11, -1.16203414e+04, 5.21029717] - - [4.58979531, 0.0141508366, -4.75965798e-06, 8.6030295e-10, - -6.21723882e-14, -1.27217507e+04, -3.61718919] - 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, 3381.43, 5000.0] - data: - - [2.5, 9.62856372e-15, -1.44231294e-17, 7.11120356e-21, - -1.08146825e-24, 2.92302441e+04, 5.12616427] - - [2.49999999, 7.02725811e-12, -2.77499605e-15, 4.81886544e-19, - -3.10457944e-23, 2.92302441e+04, 5.12616431] - 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: - - [3.43536403, 2.12711089e-04, -2.78626711e-07, 3.40268475e-10, - -7.76035238e-14, -1031.35984, -3.908417] - - [2.78817469, 5.87629433e-04, 1.59015805e-07, -5.52749841e-11, - 4.34318867e-15, -596.149496, 0.112680145] - 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, 3381.43, 5000.0] - data: - - [2.5, 9.62856372e-15, -1.44231294e-17, 7.11120356e-21, - -1.08146825e-24, 2.54742178e+04, -0.444972896] - - [2.49999999, 7.02725811e-12, -2.77499605e-15, 4.81886544e-19, - -3.10457944e-23, 2.54742178e+04, -0.444972856] - 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, 1145.75, 5000.0] - data: - - [3.51456803, 2.92774947e-05, -5.3216379e-07, 1.01949078e-09, - -3.85945369e-13, 3414.2542, 2.10434888] - - [3.07193989, 6.0401556e-04, -1.39782168e-08, -2.13446271e-11, - 2.48065798e-15, 3579.38673, 4.57799962] - 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: - - [4.04594657, -1.73466881e-03, 1.037673e-05, -1.02203604e-08, - 3.34913497e-12, -986.754317, 4.63580691] - - [3.21023337, 3.67942896e-03, -1.27702102e-06, 2.18046526e-10, - -1.46338995e-14, -910.366376, 8.18294795] - 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: - - [3.53732305, -1.21572367e-03, 5.31622691e-06, -4.89449456e-09, - 1.45847479e-12, -1038.58852, 4.68367959] - - [3.15381735, 1.67804942e-03, -7.69977463e-07, 1.51276213e-10, - -1.0878303e-14, -1040.81578, 6.16757787] - 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, 908.86, 5000.0] - data: - - [3.73136628, 3.35060601e-03, 9.35072049e-06, -1.521051e-08, - 6.41610704e-12, -1.77211712e+04, 5.45907911] - - [5.41576498, 2.61012017e-03, -4.39914899e-07, 4.91142548e-11, - -3.35234764e-15, -1.83029434e+04, -4.02235808] - 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, 926.5, 5000.0] - data: - - [4.1148838, -3.61056223e-04, -6.34738425e-06, 1.05888309e-08, - -4.57059264e-12, 7.50838554e+04, 1.61269483] - - [2.33973158, 1.75858227e-03, -8.02917064e-07, 1.40457491e-10, - -8.47497084e-15, 7.56507515e+04, 11.3254514] - 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, 1571.63, 5000.0] - data: - - [3.56838018, -8.52127575e-04, 2.48918313e-06, -1.56331527e-09, - 3.13596741e-13, -1.42842549e+04, 3.57912103] - - [2.91305833, 1.64659035e-03, -6.88621132e-07, 1.21038705e-10, - -7.84028344e-15, -1.41808802e+04, 6.71050618] - 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, 1104.62, 5000.0] - data: - - [4.01192384, -1.54978395e-04, 3.26297741e-06, -2.40421749e-09, - 5.69496542e-13, 4.58676802e+04, 0.533200629] - - [3.14983372, 2.96674285e-03, -9.76055999e-07, 1.54115317e-10, - -9.50338433e-15, 4.60581391e+04, 4.77807749] - 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: - - [4.35602339, -3.47090244e-03, 1.25665002e-05, -9.99496788e-09, - 2.27891028e-12, 3995.77038, 2.75111522] - - [4.61855219, 5.04472757e-03, -4.39249038e-06, 9.73300021e-10, - -7.07449732e-14, 2787.56573, -2.22892654] - 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, 1442.35, 5000.0] - data: - - [4.10264426, -1.44068935e-03, 5.45070452e-06, -3.58003554e-09, - 7.56197573e-13, 5.04005785e+04, -0.411767745] - - [2.62646195, 3.94764706e-03, -1.4992506e-06, 2.5454117e-10, - -1.62957407e-14, 5.06917593e+04, 6.78386057] - 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, 1337.62, 5000.0] - data: - - [3.91546855, 1.84153347e-03, 3.48744614e-06, -3.327506e-09, - 8.4996697e-13, 1.62856393e+04, 0.35173804] - - [3.54144382, 4.76788914e-03, -1.8214953e-06, 3.28879039e-10, - -2.22547534e-14, 1.62239645e+04, 1.66042831] - 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: - - [4.32289669, -5.06327946e-03, 2.15155802e-05, -1.76521656e-08, - 4.31815827e-12, -1.42789565e+04, 2.39242264] - - [3.17993633, 9.55601269e-03, -6.27302845e-06, 1.33554819e-09, - -9.68412621e-14, -1.50752191e+04, 4.3108517] - 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: - - [4.20541325, -5.3555507e-03, 2.51122494e-05, -2.13761892e-08, - 5.97520127e-12, -1.01619432e+04, -0.92127211] - - [0.908277192, 0.0114540669, -4.57172762e-06, 8.29189195e-10, - -5.66312867e-14, -9719.97946, 13.9930295] - 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, 988.89, 5000.0] - data: - - [3.27861396, 2.74149079e-03, 7.16085031e-06, -1.08028769e-08, - 4.1428828e-12, -4.84703146e+04, 5.97935566] - - [4.54608551, 2.91915053e-03, -1.15484744e-06, 2.27656089e-10, - -1.70911955e-14, -4.89803552e+04, -1.43268931] - 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, 895.01, 5000.0] - data: - - [3.71174788, 1.93104955e-03, 2.12342247e-05, -3.03158126e-08, - 1.24878212e-11, -4007.45954, 7.29199368] - - [6.0562988, 3.02173847e-03, 1.7209484e-08, -6.96273685e-11, - 5.18216423e-15, -4890.50553, -6.34765428] - 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: - - [4.00135756, -4.15683599e-03, 3.26354326e-05, -3.71118106e-08, - 1.35709179e-11, -6.15257049, 6.81371404] - - [4.01622385, 6.26813207e-03, -1.58068048e-06, 2.44606571e-10, - -1.70337206e-14, -449.805468, 4.33879635] - 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: - - [3.89496188, -7.71353403e-04, 2.64755162e-05, -2.91793631e-08, - 1.00834701e-11, -2.63358548e+04, 6.36475921] - - [3.1380783, 0.0103542064, -3.56957321e-06, 6.22286704e-10, - -4.27805568e-14, -2.65518956e+04, 8.08777794] - 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: - - [3.03852842, 0.0115449446, -2.1326486e-05, 1.81933853e-08, - -5.41594365e-12, 6.63980141e+04, 5.96676387] - - [4.00847668, 2.06813253e-03, 6.05140392e-08, -1.17711432e-10, - 1.2928431e-14, 6.65295124e+04, 2.79643174] - 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, 888.62, 5000.0] - data: - - [3.03575852, 7.71224879e-03, 2.53547285e-06, -1.08140914e-08, - 5.50793884e-12, 2.58526439e+04, 4.54457355] - - [5.76201702, 2.37163751e-03, -1.49612163e-07, -2.19083643e-11, - 2.21719408e-15, 2.50944613e+04, -9.82592794] - 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, 936.07, 5000.0] - data: - - [3.4564722, 0.0105728707, -7.35997931e-06, 7.97486586e-10, - 8.64478893e-13, 2.25956881e+04, 7.0949663] - - [5.99810699, 3.14479413e-03, -9.57800744e-07, 1.55621067e-10, - -1.04308274e-14, 2.19694638e+04, -5.80237178] - 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, 931.99, 5000.0] - data: - - [3.90664144, -4.06161805e-03, 3.86750556e-05, -4.62935629e-08, - 1.72881849e-11, 3.4797181e+04, 6.09811683] - - [5.44816135, 4.98322063e-03, -1.08800803e-06, 1.7978957e-10, - -1.45056338e-14, 3.38296948e+04, -4.87918004] - 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, 956.66, 5000.0] - data: - - [3.52749371, 7.08332357e-03, 9.17849516e-06, -1.6427296e-08, - 6.71199378e-12, -7123.94295, 5.74368683] - - [5.76484386, 5.96577584e-03, -1.98497203e-06, 3.52770109e-10, - -2.51640774e-14, -7928.9566, -6.92117326] - 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, 940.44, 5000.0] - data: - - [3.97976108, -7.57580438e-03, 5.52980834e-05, -6.36232121e-08, - 2.31771904e-11, 5077.46015, 4.04616842] - - [5.20294093, 7.82451648e-03, -2.12688775e-06, 3.79703355e-10, - -2.94681413e-14, 3936.30299, -6.62381218] - 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: - - [3.82183669, -3.43361377e-03, 5.09257656e-05, -6.20212162e-08, - 2.37073603e-11, 1.30660129e+04, 7.61643111] - - [5.1562072, 9.43122823e-03, -1.81946146e-06, 2.21196126e-10, - -1.43481595e-14, 1.20640832e+04, -2.91097765] - 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, 1130.24, 5000.0] - data: - - [4.05763619, -7.8793987e-04, 2.90878807e-06, -1.47520429e-09, - 2.12849017e-13, -3.02815867e+04, -0.311365347] - - [2.84324805, 2.75108937e-03, -7.81033671e-07, 1.07244143e-10, - -5.79396342e-15, -2.99586117e+04, 5.91043358] - 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, 3381.43, 5000.0] - data: - - [2.5, 9.62856372e-15, -1.44231294e-17, 7.11120356e-21, - -1.08146825e-24, 8.54745247e+04, 3.65978421] - - [2.49999999, 7.02725811e-12, -2.77499605e-15, 4.81886544e-19, - -3.10457944e-23, 8.54745247e+04, 3.65978425] - 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, 1009.87, 5000.0] - data: - - [3.30409123, 0.012502446, -3.79505535e-06, -4.46330098e-09, - 2.66322547e-12, 8782.03542, 7.19716897] - - [6.71245515, 5.1483305e-03, -2.00078346e-06, 3.7881908e-10, - -2.74091247e-14, 7780.23552, -10.8313767] - 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: - - [3.34714889, 1.2878732e-03, 5.39964242e-05, -7.8411219e-08, - 3.24070869e-11, -2992.84402, 8.97310193] - - [11.7261546, -1.4736918e-03, 2.90748443e-06, -5.97016286e-10, - 3.70297526e-14, -5941.53894, -38.4471263] - 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: - - [3.70078025, 3.87942004e-04, 3.8692487e-05, -4.52441752e-08, - 1.58856891e-11, -2.1380908e+04, 9.13565622] - - [4.58892873, 0.0128893134, -4.91498525e-06, 9.26500064e-10, - -6.71004429e-14, -2.23360293e+04, 0.900880582] - 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, 986.57, 5000.0] - data: - - [3.05256593, 0.0125099405, 3.79386257e-05, -5.12022084e-08, - 1.87064928e-11, -1.44541768e+04, 10.067246] - - [5.91316392, 0.0218762537, -8.1766077e-06, 1.49854525e-09, - -1.05991354e-13, -1.60388787e+04, -8.86555839] - 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: {CO2(17): 3.6, ethane(1): 3.0, CH4(16): 2.0, H2O(28): - 15.4, H2(3): 2.4, 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, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0, 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: {CO2(17): 1.5, ethane(1): 1.5, H2O(28): 0.0, O2(7): - 0.0, N2: 0.0, Ar: 0.0} - 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, CO2(17): 0.0, ethane(1): 3.0, H2O(28): - 0.0, H2(3): 0.0, 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, CH4(16): 2.0, H2(3): 0.73, H2O(28): - 3.65, Ar: 0.38} - 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, CO2(17): 3.5, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0, 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: {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 #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: {CH4(16): 3.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0, 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: {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 #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: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0} - 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: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0} - 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: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0} - 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, H2O(28): - 6.0, H2(3): 2.0} - 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: {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 #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: {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 #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: {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 #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: {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 #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: {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 #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: {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 #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: {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 #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: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0} - 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: {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 #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: {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 #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: {CH4(16): 2.0, CO2(17): 2.0, ethane(1): 3.0, H2O(28): - 6.0, H2(3): 2.0} - 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: {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 #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: {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 #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: {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 #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: {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 #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 index 06ea5397e9..6f2dc128ca 100644 --- a/test/rmgpy/yaml_cantera1Test.py +++ b/test/rmgpy/yaml_cantera1Test.py @@ -52,6 +52,11 @@ CanteraWriter1, species_to_dict, reaction_to_dicts, + get_elements_block, + get_phases_gas_only, + get_phases_with_surface, + get_mech_dict_nonsurface, + get_mech_dict_surface, ) @@ -294,6 +299,147 @@ def test_reaction_to_dicts_coverage_dependence(self): # 5 kJ/mol = 5000 J/mol → ×1000 → 5 000 000 J/kmol assert np.isclose(cov["E"], 5e6) + def test_reaction_to_dicts_surface_spectator_species(self): + """SurfaceArrhenius with a spectator species on both sides must not produce efficiencies. + + Cantera's Python API misidentifies a species with equal stoichiometry on + both sides (a net spectator / surface catalyst) as a third-body collider, + causing input_data to include a spurious 'efficiencies' entry and doubled + stoichiometry in the equation string. reaction_to_dicts must detect and + fix this. + """ + # Build a second surface species to act as spectator (adsorbed oxygen) + ox = _make_surface_species( + "O_X", + "1 O u0 p2 c0 {2,D}\n2 X u0 p0 c0 {1,D}", + index=6, + ) + # H_X(5) + O_X(6) <=> X(4) + O_X(6) — O_X is spectator on both sides + kin = SurfaceArrhenius( + A=(4.18e20, "m^2/(mol*s)"), n=0.0, Ea=(148.7, "kJ/mol"), T0=(1, "K") + ) + rxn = Reaction( + reactants=[self.hx, ox], + products=[self.x, ox], + kinetics=kin, + ) + species_list = self.all_surface + [ox] + entries = reaction_to_dicts(rxn, species_list) + d = entries[0] + assert "efficiencies" not in d, ( + "Spurious 'efficiencies' must not appear for a SurfaceArrhenius reaction " + "even when a species appears on both sides." + ) + eq = d["equation"] + # O_X(6) should appear exactly once on each side, not doubled + assert eq.count("O_X(6)") == 2, ( + f"Spectator O_X should appear once per side in: {eq}" + ) + assert "2 O_X" not in eq, ( + f"Spectator stoichiometry should not be doubled in: {eq}" + ) + + def test_get_elements_block_isotopes_and_surface_site(self): + """get_elements_block emits isotope and X definitions only when requested.""" + from rmgpy.molecule.element import H, C, D, T, X + + # With D, T, X in use, the block names them with the right masses + elements_block, elements_line = get_elements_block({H, C, D, T, X}) + assert 'X' in elements_line + assert 'D' in elements_block # H-2 + assert 'T' in elements_block # H-3 + assert 'X' in elements_block + assert '195.083' in elements_block # X atomic weight + + # Without isotopes / X in use, neither appears + elements_block, elements_line = get_elements_block({H, C}) + assert 'X' not in elements_line + assert ' D ' not in elements_line and '[D' not in elements_line and ', D' not in elements_line + assert 'D' not in elements_block + assert 'T' not in elements_block + assert 'X' not in elements_block + + def test_get_phases_gas_only_has_state(self): + """Gas-only phases block includes state with T and P.""" + phases_block = get_phases_gas_only([self.h2, self.h], 'elements: [H]') + assert 'state:' in phases_block + assert 'T: 300.0' in phases_block + assert 'P: 1 atm' in phases_block + + def test_get_phases_gas_only_has_elements(self): + """Gas-only phases block includes elements line.""" + phases_block = get_phases_gas_only([self.h2], 'elements: [H]') + assert 'elements:' in phases_block + + def test_get_mech_dict_nonsurface_reactions_key(self): + """Gas-only mech dict uses 'reactions' key.""" + rxn = Reaction( + reactants=[self.h2], products=[self.h, self.h], + kinetics=Arrhenius(A=(1e13, "s^-1"), n=0, Ea=(400, "kJ/mol"), T0=(1, "K")) + ) + result = get_mech_dict_nonsurface([self.h2, self.h], [rxn]) + assert 'species' in result + assert 'reactions' in result + assert len(result['reactions']) == 1 + + def test_get_mech_dict_surface_has_gas_and_surface_reactions(self): + """Surface mech dict separates gas-reactions and site0-reactions.""" + kin = SurfaceArrhenius( + A=(1e13, "m^2/(mol*s)"), n=0, Ea=(50, "kJ/mol"), T0=(1, "K") + ) + rxn = Reaction(reactants=[self.h2, self.x], products=[self.hx, self.hx], kinetics=kin) + result = get_mech_dict_surface( + [self.h2, self.x, self.hx], [rxn] + ) + assert 'species' in result + assert 'gas-reactions' in result + assert 'site0-reactions' in result + assert len(result['site0-reactions']) == 1 + + def test_get_phases_with_surface_has_state(self): + """Surface phases block includes state for both gas and surface phases.""" + phases_block = get_phases_with_surface( + [self.h2, self.x, self.hx], + surface_site_density=2.5e-9, # mol/cm^2-equivalent SI + elements_line='elements: [H, X]', + ) + # Should have two phase definitions each with state + assert phases_block.count('state:') == 2 + assert 'T: 300.0' in phases_block + assert 'P: 1 atm' in phases_block + + def test_species_to_dict_surface_sites_count(self): + """species_to_dict reports correct 'sites' count for multi-site surface species.""" + # Bidentate glyoxal adsorbed via C and O (2 X atoms) + glyoxal_xx = _make_surface_species( + "glyoxalXX", + "1 O u0 p2 c0 {3,S} {8,S}\n" + "2 O u0 p2 c0 {4,D}\n" + "3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}\n" + "4 C u0 p0 c0 {2,D} {3,S} {6,S}\n" + "5 H u0 p0 c0 {3,S}\n" + "6 H u0 p0 c0 {4,S}\n" + "7 X u0 p0 c0 {3,S}\n" + "8 X u0 p0 c0 {1,S}", + index=215, + ) + d2 = species_to_dict(glyoxal_xx) + assert 'sites' in d2 + assert d2['sites'] == 2 + + def test_species_to_dict_gas_no_sites_field(self): + """Gas species must not have a 'sites' field.""" + d = species_to_dict(self.h2) + assert 'sites' not in d + + def test_species_to_dict_transport_note_gated_by_verbose(self): + """Transport 'note' is only written when verbose=True.""" + self.h2.transport_data.comment = "from GRI-Mech" + d = species_to_dict(self.h2, verbose=False) + assert 'note' not in d.get('transport', {}) + d_verbose = species_to_dict(self.h2, verbose=True) + assert d_verbose['transport']['note'] == "from GRI-Mech" + class TestCanteraWriter1: """Tests for the CanteraWriter1 class.""" diff --git a/test/rmgpy/yaml_cantera2Test.py b/test/rmgpy/yaml_cantera2Test.py index f4d588a486..f85941cbe0 100644 --- a/test/rmgpy/yaml_cantera2Test.py +++ b/test/rmgpy/yaml_cantera2Test.py @@ -29,10 +29,12 @@ import cantera as ct +import copy import os import shutil import numpy as np import pytest +import yaml from rmgpy.species import Species from rmgpy.reaction import Reaction @@ -53,7 +55,8 @@ save_cantera_files, species_to_dict, reaction_to_dict_list, - generate_cantera_data + generate_cantera_data, + get_elements_lists, ) @@ -228,10 +231,11 @@ def test_full_integration_plasma_model(self): # 2. Mock RMG Object Structure # The writer expects: rmg.output_directory and rmg.reaction_model.core - class MockCore: + from rmgpy.rmg.model import ReactionModel + + class MockCore(ReactionModel): def __init__(self): - self.species = species - self.reactions = reactions + super().__init__(species=species, reactions=reactions) class MockModel: def __init__(self): @@ -385,10 +389,11 @@ def _create_dummy_model(self): reaction_list = [rxn_arr] # Mock Object Structure - class MockCore: + from rmgpy.rmg.model import ReactionModel + + class MockCore(ReactionModel): def __init__(self, s, r): - self.species = s - self.reactions = r + super().__init__(species=s, reactions=r) class MockModel: def __init__(self, core): @@ -541,3 +546,306 @@ def test_reaction_to_dict_thirdbody_unit(self): assert "rate-constant" in d assert "efficiencies" in d assert np.isclose(d["efficiencies"]["Ar(3)"], 0.7) + + def test_get_elements_block_isotopes_and_surface_site(self): + """get_elements_lists emits isotope and X definitions only when in use.""" + from rmgpy.molecule.element import H, C, D, T, X + + # With D, T, X in use: isotope and X entries appear + custom_elements, elements_list = get_elements_lists({H, C, D, T, X}) + assert 'H' in elements_list + assert 'C' in elements_list + assert 'X' in elements_list + x_entry = next((e for e in custom_elements if e['symbol'] == 'X'), None) + assert x_entry is not None + assert np.isclose(x_entry['atomic-weight'], 195.083) + symbols = [e['symbol'] for e in custom_elements] + assert 'D' in symbols # H-2 + assert 'T' in symbols # H-3 + for entry in custom_elements: + assert entry['atomic-weight'] > 0 + + # Without isotopes / X: no custom entries, no X in the elements list + custom_elements, elements_list = get_elements_lists({H, C}) + assert custom_elements == [] + assert 'X' not in elements_list + assert 'D' not in elements_list + assert 'T' not in elements_list + + def test_generate_cantera_data_elements_block(self): + """generate_cantera_data emits a top-level 'elements' key whose custom entries + track elements_in_use: empty for plain gas, includes X when a surface site is present.""" + from rmgpy.molecule.element import H, X + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + + # Gas-only H2: no isotopes, no X -> custom 'elements' list is empty. + data = generate_cantera_data([h2], [], elements_in_use={H}) + assert 'elements' in data + assert data['elements'] == [] + + # Surface fixture: X is in use, so it appears as a custom element. + x = self._create_surface_species("X", "1 X u0 p0", index=2) + data = generate_cantera_data([h2, x], [], elements_in_use={H, X}) + symbols = [e['symbol'] for e in data['elements']] + assert 'X' in symbols + + def test_generate_cantera_data_gas_phase_state(self): + """Gas phase definition includes a 'state' block with T and P.""" + from rmgpy.molecule.element import H + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + data = generate_cantera_data([h2], [], elements_in_use={H}) + + gas_phase = data['phases'][0] + assert 'state' in gas_phase + assert np.isclose(gas_phase['state']['T'], 300.0) + assert gas_phase['state']['P'] == '1 atm' + + def test_generate_cantera_data_gas_reactions_key(self): + """Gas-only model uses top-level 'reactions' key (matching ck2yaml).""" + from rmgpy.molecule.element import H + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + h = self._create_dummy_species("H", "[H]", index=2) + rxn = Reaction( + reactants=[h2], products=[h, h], + kinetics=Arrhenius(A=(1e13, "s^-1"), n=0, Ea=(400, "kJ/mol"), T0=(1, "K")) + ) + data = generate_cantera_data([h2, h], [rxn], elements_in_use={H}) + + gas_phase = data['phases'][0] + assert 'reactions' not in gas_phase, "Gas-only phase should not reference reactions" + assert 'reactions' in data + assert len(data['reactions']) == 1 + assert 'gas-reactions' not in data + + def test_generate_cantera_data_surface_phase_state_and_reactions_key(self): + """Surface phase has 'state' and references 'surface-reactions'; data has that key.""" + from rmgpy.molecule.element import H, X + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + x = self._create_surface_species("X", "1 X u0 p0", index=2) + hx = self._create_surface_species( + "H_X", "1 H u0 p0 {2,S}\n2 X u0 p0 {1,S}", index=3 + ) + kin = SurfaceArrhenius( + A=(1e13, "m^2/(mol*s)"), n=0, Ea=(50, "kJ/mol"), T0=(1, "K") + ) + rxn = Reaction(reactants=[h2, x], products=[hx, hx], kinetics=kin) + data = generate_cantera_data([h2, x, hx], [rxn], elements_in_use={H, X}) + + surface_phase = next(p for p in data['phases'] if p['name'] == 'surface') + assert 'state' in surface_phase + assert np.isclose(surface_phase['state']['T'], 300.0) + assert surface_phase['reactions'] == ['surface-reactions'] + assert 'surface-reactions' in data + assert len(data['surface-reactions']) == 1 + + def test_species_to_dict_surface_sites_count(self): + """species_to_dict reports 'sites' only for multi-site (bidentate+) surface species.""" + # Single-site species: 'sites' key is omitted (Cantera defaults to 1) + hx = self._create_surface_species( + "H_X", "1 H u0 p0 {2,S}\n2 X u0 p0 {1,S}", index=11 + ) + d = species_to_dict(hx, [hx]) + assert 'sites' not in d + + # Bidentate glyoxal adsorbed via C and O (2 X atoms) + glyoxal_xx = self._create_surface_species( + "glyoxalXX", + "1 O u0 p2 c0 {3,S} {8,S}\n" + "2 O u0 p2 c0 {4,D}\n" + "3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}\n" + "4 C u0 p0 c0 {2,D} {3,S} {6,S}\n" + "5 H u0 p0 c0 {3,S}\n" + "6 H u0 p0 c0 {4,S}\n" + "7 X u0 p0 c0 {3,S}\n" + "8 X u0 p0 c0 {1,S}", + index=215, + ) + d2 = species_to_dict(glyoxal_xx, [glyoxal_xx]) + assert 'sites' in d2 + assert d2['sites'] == 2 + + def test_species_to_dict_gas_no_sites_field(self): + """Gas species must not have a 'sites' field.""" + h2 = self._create_dummy_species("H2", "[H][H]", index=1) + d = species_to_dict(h2, [h2]) + assert 'sites' not in d + + def test_species_to_dict_transport_note_gated_by_verbose(self): + """Transport 'note' is only written when verbose=True.""" + sp = self._create_dummy_species("H2", "[H][H]", index=1) + sp.transport_data.comment = "from GRI-Mech" + d = species_to_dict(sp, [sp], verbose=False) + assert 'note' not in d['transport'] + d_verbose = species_to_dict(sp, [sp], verbose=True) + assert d_verbose['transport']['note'] == "from GRI-Mech" + + +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 'RMG' in self.yaml2['generator'], "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 unique to each generator + self.yaml1.pop('input-files', None) + self.yaml1.pop('cantera-version', None) + self.yaml1.pop('date', None) + self.yaml2.pop('cantera-version', None) + self.yaml2.pop('description', None) + for model in [self.yaml1, self.yaml2]: + for phase in model['phases']: + for reactions_block in phase.get('reactions', []): + assert reactions_block in model, f"Expected reactions block '{reactions_block}' not found in YAML file." + model.pop(reactions_block, None) + 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']] + 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 + 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}." + + # 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 TestRecentlyGeneratedCanteraYaml2GasOnly(CanteraYamlFileComparer): + """Tests for comparing recently generated Cantera YAML files from cantera2, 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, 'cantera2') + chemkin_dir = os.path.join(self.test_data_folder, 'ck2yaml') + + 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.") + + 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 \ No newline at end of file