`Chemistry`#

class ansys.chemkin.core.chemistry.Chemistry(chem: str = '', surf: str = '', therm: str = '', tran: str = '', label: str = '')#: Define and preprocess Chemkin chemistry set.

Overview#

Methods

`preprocess_transportdata`	Instruct the preprocessor to include the transport data.
`set_file_names`	Assign all input files of the chemistry set.
`preprocess`	Run Chemkin preprocessor.
`verify_realgas_model`	Verify the availability of real-gas data in the mechanism.
`verify_transport_data`	Verify the availability of transport property data in the mechanism.
`verify_surface_mechanism`	Verify the availability of surface chemistry data in the mechanism.
`get_specindex`	Get index of the gas species.
`species_cp`	Get species specific heat capacity at constant pressure.
`species_cv`	Get species specific heat capacity at constant volume.
`species_h`	Get species enthalpy.
`species_u`	Get species internal energy.
`species_visc`	Get species viscosity.
`species_cond`	Get species conductivity.
`species_diffusioncoeffs`	Get species diffusion coefficients.
`species_composition`	Get elemental composition of a species.
`use_realgas_cubic_eos`	Turn ON the real-gas cubic EOS.
`use_idealgas_law`	Turn on the ideal gas law to compute mixture properties.
`get_reaction_parameters`	Get the Arrhenius reaction rate parameters of all gas-phase reactions.
`set_reaction_afactor`	Set the Arrhenius A-Factor of the given reaction.
`get_reaction_afactor`	Get the Arrhenius A-Factor of the given reaction.
`get_gas_reaction_string`	Get the reaction string of the given reaction index.
`save`	Store the work spaces of the current Chemistry Set.
`activate`	Activate the work spaces of the Chemistry Set.

Properties

`chemfile`	Get gas-phase mechanism file name of this chemistry set.
`thermfile`	Get thermodynamic data filename of this chemistry set.
`tranfile`	Get transport data filename of this chemistry set.
`summaryfile`	Get the name of the summary file from the preprocessor.
`surffile`	Get surface mechanism filename of this chemistry set.
`species_symbols`	Get list of gas species symbols.
`element_symbols`	Get the list of element symbols.
`chemid`	Get chemistry set index.
`surfchem`	Get surface chemistry status.
`kk`	Get number of gas species.
`mm`	Get number of elements in the chemistry set.
`ii_gas`	Get number of gas-phase reactions.
`awt`	Compute atomic masses.
`wt`	Compute gas species molecular masses.
`eos`	Get the available real-gas EOS model.

Attributes

`realgas_cueos`
`realgas_mixing_rules`
`userealgas`
`ksymbol`
`esymbol`
`label`
`number_species`
`number_elements`
`number_gas_reactions`
`atomic_weight`
`species_molar_weight`

Import detail#

from ansys.chemkin.core.chemistry import Chemistry

Property detail#

property Chemistry.chemfile: str#: Get gas-phase mechanism file name of this chemistry set.

property Chemistry.thermfile: str#: Get thermodynamic data filename of this chemistry set.

property Chemistry.tranfile: str#: Get transport data filename of this chemistry set.

property Chemistry.summaryfile: str#: Get the name of the summary file from the preprocessor.

property Chemistry.surffile: str#: Get surface mechanism filename of this chemistry set.

property Chemistry.species_symbols#: Get list of gas species symbols.

property Chemistry.element_symbols#: Get the list of element symbols.

property Chemistry.chemid: int#: Get chemistry set index.

property Chemistry.surfchem: int#: Get surface chemistry status.

property Chemistry.kk: int#: Get number of gas species.

property Chemistry.mm: int#: Get number of elements in the chemistry set.

property Chemistry.ii_gas: int#: Get number of gas-phase reactions.

property Chemistry.awt: numpy.typing.NDArray[numpy.double]#: Compute atomic masses.

property Chemistry.wt: numpy.typing.NDArray[numpy.double]#: Compute gas species molecular masses.

property Chemistry.eos: int#: Get the available real-gas EOS model.

Attribute detail#

Chemistry.realgas_cueos = ['ideal gas', 'Van der Waals', 'Redlich-Kwong', 'Soave', 'Aungier', 'Peng-Robinson']#

Chemistry.realgas_mixing_rules = ['Van der Waals', 'pseudocritical']#

Chemistry.userealgas = False#

Chemistry.ksymbol: list[str] = []#

Chemistry.esymbol: list[str] = []#

Chemistry.label = ' '#

Chemistry.number_species#

Chemistry.number_elements#

Chemistry.number_gas_reactions#

Chemistry.atomic_weight#

Chemistry.species_molar_weight#

Method detail#

Chemistry.preprocess_transportdata()#: Instruct the preprocessor to include the transport data.

Chemistry.set_file_names(chem: str = '', surf: str = '', therm: str = '', tran: str = '')#: Assign all input files of the chemistry set.

Chemistry.preprocess() → int#: Run Chemkin preprocessor.

Chemistry.verify_realgas_model()#: Verify the availability of real-gas data in the mechanism.

Chemistry.verify_transport_data() → bool#: Verify the availability of transport property data in the mechanism.

Chemistry.verify_surface_mechanism() → bool#: Verify the availability of surface chemistry data in the mechanism.

Chemistry.get_specindex(specname: str) → int#: Get index of the gas species.

Chemistry.species_cp(temp: float = 0.0, pres: float | None = None) → numpy.typing.NDArray[numpy.double]#: Get species specific heat capacity at constant pressure.

Chemistry.species_cv(temp: float = 0.0, pres: float | None = None) → numpy.typing.NDArray[numpy.double]#: Get species specific heat capacity at constant volume.

Chemistry.species_h(temp: float = 0.0, pres: float | None = None) → numpy.typing.NDArray[numpy.double]#: Get species enthalpy.

Chemistry.species_u(temp: float = 0.0, pres: float | None = None) → numpy.typing.NDArray[numpy.double]#: Get species internal energy.

Chemistry.species_visc(temp: float = 0.0) → numpy.typing.NDArray[numpy.double]#: Get species viscosity.

Chemistry.species_cond(temp: float = 0.0) → numpy.typing.NDArray[numpy.double]#: Get species conductivity.

Chemistry.species_diffusioncoeffs(press: float = 0.0, temp: float = 0.0) → numpy.typing.NDArray[numpy.double]#: Get species diffusion coefficients.

Chemistry.species_composition(elemindex: int = -1, specindex: int = -1) → int#: Get elemental composition of a species.

Chemistry.use_realgas_cubic_eos()#: Turn ON the real-gas cubic EOS.

Chemistry.use_idealgas_law()#: Turn on the ideal gas law to compute mixture properties.

Chemistry.get_reaction_parameters() → tuple[numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double], numpy.typing.NDArray[numpy.double]]#: Get the Arrhenius reaction rate parameters of all gas-phase reactions.

Chemistry.set_reaction_afactor(reaction_index: int, a_factor: float)#: Set the Arrhenius A-Factor of the given reaction.

Chemistry.get_reaction_afactor(reaction_index: int) → float#: Get the Arrhenius A-Factor of the given reaction.

Chemistry.get_gas_reaction_string(reaction_index: int) → str#: Get the reaction string of the given reaction index.

Chemistry.save()#: Store the work spaces of the current Chemistry Set.

Chemistry.activate()#: Activate the work spaces of the Chemistry Set.

Chemistry#

Overview#

Import detail#

Property detail#

Attribute detail#

Method detail#

`Chemistry`#