rizer.kin.convert_chemkin_transport_data_to_cantera

Attributes

transport_data_file

Classes

TransportData
ThermoNasa9Data
ThermoData

Functions

get_transport_data(→ list[TransportData])	Transform a Chemkin transport data file into a list of TransportData objects.
get_thermo_data(→ list[ThermoData])	Transform a Chemkin thermo data file into a list of ThermoData objects.
combine_thermo_transport_data(→ list[str])

Module Contents

class rizer.kin.convert_chemkin_transport_data_to_cantera.TransportData

species: str

Species name.

geometry: str

Geometry of the molecule. Can be “atom”, “linear”, or “nonlinear”.

well_depth: float

Lennard-Jones potential well depth ε/k_b [K].

collision_diameter: float

Lennard-Jones collision diameter σ [Å].

dipole_moment: float

Dipole moment μ [Debye].

polarizability: float

Polarizability α [ų].

rotational_relaxation_number: float

Rotational relaxation number Z_rot at 298 K.

comment: str = ''

Additional comments or notes about the transport data.

to_cantera_format() → str

Convert the transport data to Cantera format.

class rizer.kin.convert_chemkin_transport_data_to_cantera.ThermoNasa9Data

model: str

Thermodynamic model, e.g., “NASA9”.

temperature_ranges: list[float]

List of temperature range limits [K]. Should be of increasing order.

data: list[list[float]]

List of lists of NASA polynomial coefficients.

note: str = ''

Additional comments or notes about the thermodynamic data.

class rizer.kin.convert_chemkin_transport_data_to_cantera.ThermoData

species: str

Species name.

composition: dict[str, int]

Elemental composition of the species.

thermo: ThermoNasa9Data

Thermodynamic data in NASA9 format.

to_cantera_format() → str

rizer.kin.convert_chemkin_transport_data_to_cantera.get_transport_data(transport_data_file: pathlib.Path) → list[TransportData]

Transform a Chemkin transport data file into a list of TransportData objects.

Parameters:

transport_data_file (pathlib.Path) – Path to the Chemkin transport data file.

Returns:

List of TransportData objects containing the transport properties for each species.

Return type:

list of TransportData

Raises:

• ValueError – If a line in the transport data file does not have exactly 7 components.

• ValueError – If an invalid geometry number is encountered for a species.

rizer.kin.convert_chemkin_transport_data_to_cantera.get_thermo_data(thermo_data_file: pathlib.Path) → list[ThermoData]

Transform a Chemkin thermo data file into a list of ThermoData objects.

Parameters:

thermo_data_file (pathlib.Path) – Path to the Chemkin thermo data file.

Returns:

List of ThermoData objects containing the thermodynamic properties for each species.

Return type:

list of ThermoData

rizer.kin.convert_chemkin_transport_data_to_cantera.combine_thermo_transport_data(thermo_data_file: pathlib.Path, transport_data_file: pathlib.Path) → list[str]

rizer.kin.convert_chemkin_transport_data_to_cantera.transport_data_file