Cantera 2.6.0

Public Member Functions | Public Attributes | List of all members
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:
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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
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. 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
virtual void | getParameters (AnyMap &transportNode) const
| Store the parameters needed to reconstruct a TransportData object. 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 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:

- TransportData.h
- TransportData.cpp