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.

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.

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.

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

Public Member Functions inherited from TransportData
virtual void	validate (const Species &species)

AnyMap	parameters (bool withInput) const
	Return the parameters such that an identical species transport object could be reconstructed using the newTransportData() function.

Public Attributes
string	geometry
	A string specifying the molecular geometry.

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

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

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

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

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).

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

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

double	quadrupole_polarizability = 0.0
	quadrupole. Default 0.0.

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

Additional Inherited Members
virtual void	getParameters (AnyMap &transportNode) const
	Store the parameters needed to reconstruct a TransportData object.

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: