bloc.convert_chemkin_transport_data_to_cantera#

Attributes#

transport_data_file

Classes#

TransportData

ThermoNasa9Data

ThermoData

Functions#

get_transport_data(transport_data_file)

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

get_thermo_data(thermo_data_file)

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

combine_thermo_transport_data(thermo_data_file, ...[, ...])

Module Contents#

class bloc.convert_chemkin_transport_data_to_cantera.TransportData#
species_name: 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()#

Convert the transport data to Cantera format.

class bloc.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 bloc.convert_chemkin_transport_data_to_cantera.ThermoData#
species_name: str#

Species name.

composition: dict[str, int]#

Elemental composition of the species.

thermo: ThermoNasa9Data#

Thermodynamic data in NASA9 format.

to_cantera_format()#
bloc.convert_chemkin_transport_data_to_cantera.get_transport_data(transport_data_file)#

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

Parameters:

transport_data_file (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.

bloc.convert_chemkin_transport_data_to_cantera.get_thermo_data(thermo_data_file)#

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

Parameters:

thermo_data_file (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

bloc.convert_chemkin_transport_data_to_cantera.combine_thermo_transport_data(thermo_data_file, transport_data_file, raise_error=True)#
bloc.convert_chemkin_transport_data_to_cantera.transport_data_file#