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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Detailed Description

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

Definition at line 45 of file TransportData.h.

Public Member Functions
	GasTransportData (const 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 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...

void	validate (const Species &species) override
	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...

void	getParameters (AnyMap &transportNode) const override
	Store the parameters needed to reconstruct a TransportData object. More...

Public Member Functions inherited from TransportData
AnyMap	parameters (bool withInput) const
	Return the parameters such that an identical species transport object could be reconstructed using the newTransportData() function. More...

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

double	diameter = 0.0
	The Lennard-Jones collision diameter [m]. More...

double	well_depth = 0.0
	The Lennard-Jones well depth [J]. More...

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

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

double	rotational_relaxation = 0.0
	The rotational relaxation number (the number of collisions it takes to equilibrate the rotational degrees of freedom with the temperature). More...

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

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

double	quadrupole_polarizability = 0.0
	quadrupole. Default 0.0. More...

Public Attributes inherited from TransportData
AnyMap	input
	Input data used for specific models. More...

Additional Inherited Members

Constructor & Destructor Documentation

◆ GasTransportData()

GasTransportData	(	const 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 28 of file TransportData.cpp.

Member Function Documentation

◆ setCustomaryUnits()

void setCustomaryUnits	(	const 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 45 of file TransportData.cpp.

◆ validate()

void validate ( const Species & species )

overridevirtual

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 62 of file TransportData.cpp.

◆ getParameters()

void getParameters ( AnyMap & transportNode ) const

overridevirtual

Store the parameters needed to reconstruct a TransportData object.

Does not include user-defined fields available in input.

Reimplemented from TransportData.

Definition at line 130 of file TransportData.cpp.

Member Data Documentation

◆ geometry

string geometry

A string specifying the molecular geometry.

One of atom, linear, or nonlinear.

Definition at line 76 of file TransportData.h.

◆ diameter

double diameter = 0.0

The Lennard-Jones collision diameter [m].

Definition at line 79 of file TransportData.h.

◆ well_depth

double well_depth = 0.0

The Lennard-Jones well depth [J].

Definition at line 82 of file TransportData.h.

◆ dipole

double dipole = 0.0

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

Definition at line 85 of file TransportData.h.

◆ polarizability

double polarizability = 0.0

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

Definition at line 88 of file TransportData.h.

◆ rotational_relaxation

double rotational_relaxation = 0.0

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

Default 0.0.

Definition at line 93 of file TransportData.h.

◆ acentric_factor

double acentric_factor = 0.0

Pitzer's acentric factor [dimensionless]. Default 0.0.

Definition at line 96 of file TransportData.h.

◆ dispersion_coefficient

double dispersion_coefficient = 0.0

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

Definition at line 99 of file TransportData.h.

◆ quadrupole_polarizability

double quadrupole_polarizability = 0.0

quadrupole. Default 0.0.

Definition at line 102 of file TransportData.h.

The documentation for this class was generated from the following files: