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...

virtual void	getParameters (AnyMap &transportNode) const
	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
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...

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

Additional Inherited Members

Detailed Description

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

Definition at line 46 of file TransportData.h.

Constructor & Destructor Documentation

◆ GasTransportData() [1/2]

GasTransportData ( )

Definition at line 31 of file TransportData.cpp.

◆ GasTransportData() [2/2]

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 43 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 60 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 77 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.

◆ getParameters()

void getParameters ( AnyMap & transportNode ) const

virtual

Store the parameters needed to reconstruct a TransportData object.

Does not include user-defined fields available in input.

Reimplemented from TransportData.

Definition at line 145 of file TransportData.cpp.

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

Member Data Documentation

◆ geometry

std::string geometry

A string specifying the molecular geometry.

One of atom, linear, or nonlinear.

Definition at line 77 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ diameter

double diameter

The Lennard-Jones collision diameter [m].

Definition at line 80 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ well_depth

double well_depth

The Lennard-Jones well depth [J].

Definition at line 83 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ dipole

double dipole

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

Definition at line 86 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ polarizability

double polarizability

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

Definition at line 89 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ rotational_relaxation

double rotational_relaxation

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 94 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ acentric_factor

double acentric_factor

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

Definition at line 97 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), and GasTransportData::setCustomaryUnits().

◆ dispersion_coefficient

double dispersion_coefficient

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

Definition at line 100 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

◆ quadrupole_polarizability

double quadrupole_polarizability

quadrupole. Default 0.0.

Definition at line 103 of file TransportData.h.

Referenced by GasTransportData::getParameters(), GasTransport::getTransportData(), GasTransportData::setCustomaryUnits(), and GasTransportData::validate().

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

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ GasTransportData() [1/2]

◆ GasTransportData() [2/2]

Member Function Documentation

◆ setCustomaryUnits()

◆ validate()

◆ getParameters()

Member Data Documentation

◆ geometry

◆ diameter

◆ well_depth

◆ dipole

◆ polarizability

◆ rotational_relaxation

◆ acentric_factor

◆ dispersion_coefficient

◆ quadrupole_polarizability