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>
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 , |
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double | polarizability = 0.0 , |
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double | rot_relax = 0.0 , |
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double | acentric = 0.0 , |
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double | dispersion = 0.0 , |
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double | quad_polar = 0.0 |
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) |
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 , |
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double | polarizability = 0.0 , |
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double | rot_relax = 0.0 , |
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double | acentric = 0.0 , |
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double | dispersion = 0.0 , |
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double | quad_polar = 0.0 |
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) |
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()
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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()
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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.
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