Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent transport models. More...

#include <TransportData.h>

Inheritance diagram for GasTransportData:

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Collaboration diagram for GasTransportData:

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Public Member Functions
	GasTransportData (const std::string &geometry, double diameter, double well_depth, double dipole=0.0, double polarizability=0.0, double rot_relax=0.0, double acentric=0.0, double dispersion=0.0, double quad_polar=0.0)
	Construct a GasTransportData object using MKS units for all parameters. More...

void	setCustomaryUnits (const std::string &geometry, double diameter, double well_depth, double dipole=0.0, double polarizability=0.0, double rot_relax=0.0, double acentric=0.0, double dispersion=0.0, double quad_polar=0.0)
	Set the parameters using "customary" units: diameter in Angstroms, well depth in Kelvin, dipole in Debye, and polarizability in Angstroms^3. More...

virtual void	validate (const Species &species)
	Check transport data for invalid parameters such as a geometry inconsistent with the atomic composition, non-positive diameter, or negative values for well depth, dipole, polarizability, or rotational relaxation number. More...

Public Attributes
std::string	geometry
	A string specifying the molecular geometry. More...

double	diameter
	The Lennard-Jones collision diameter [m]. More...

double	well_depth
	The Lennard-Jones well depth [J]. More...

double	dipole
	The permanent dipole moment of the molecule [Coulomb-m]. Default 0.0. More...

double	polarizability
	The polarizability of the molecule [m^3]. Default 0.0. More...

double	rotational_relaxation
	The rotational relaxation number (the number of collisions it takes to equilibrate the rotational degrees of freedom with the temperature). More...

double	acentric_factor
	Pitzer's acentric factor [dimensionless]. Default 0.0. More...

double	dispersion_coefficient
	dispersion normalized by e^2. [m^5] Default 0.0. More...

double	quadrupole_polarizability
	quadrupole. Default 0.0. More...

Detailed Description

Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent transport models.

Definition at line 29 of file TransportData.h.

Constructor & Destructor Documentation

◆ GasTransportData()

GasTransportData	(	const std::string &	geometry,
		double	diameter,
		double	well_depth,
		double	dipole = `0.0`,
		double	polarizability = `0.0`,
		double	rot_relax = `0.0`,
		double	acentric = `0.0`,
		double	dispersion = `0.0`,
		double	quad_polar = `0.0`
	)

Construct a GasTransportData object using MKS units for all parameters.

Definition at line 26 of file TransportData.cpp.

Member Function Documentation

◆ setCustomaryUnits()

void setCustomaryUnits	(	const std::string &	geometry,
		double	diameter,
		double	well_depth,
		double	dipole = `0.0`,
		double	polarizability = `0.0`,
		double	rot_relax = `0.0`,
		double	acentric = `0.0`,
		double	dispersion = `0.0`,
		double	quad_polar = `0.0`
	)

Set the parameters using "customary" units: diameter in Angstroms, well depth in Kelvin, dipole in Debye, and polarizability in Angstroms^3.

These are the units used in in CK-style input files.

Definition at line 43 of file TransportData.cpp.

References GasTransportData::acentric_factor, Cantera::Boltzmann, GasTransportData::diameter, GasTransportData::dipole, GasTransportData::dispersion_coefficient, GasTransportData::geometry, Cantera::lightSpeed, GasTransportData::polarizability, GasTransportData::quadrupole_polarizability, GasTransportData::rotational_relaxation, and GasTransportData::well_depth.

◆ validate()

void validate ( const Species & species )

virtual

Check transport data for invalid parameters such as a geometry inconsistent with the atomic composition, non-positive diameter, or negative values for well depth, dipole, polarizability, or rotational relaxation number.

Reimplemented from TransportData.

Definition at line 60 of file TransportData.cpp.

References Cantera::caseInsensitiveEquals(), Species::composition, GasTransportData::diameter, GasTransportData::dipole, GasTransportData::dispersion_coefficient, GasTransportData::geometry, Species::name, GasTransportData::polarizability, GasTransportData::quadrupole_polarizability, GasTransportData::rotational_relaxation, and GasTransportData::well_depth.