Cantera  3.0.0
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GasTransportData Class Reference

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:
[legend]

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: