Cantera
3.0.0
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Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent transport models. More...
#include <TransportData.h>
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. | |
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.
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.
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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.
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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.
string geometry |
A string specifying the molecular geometry.
One of atom
, linear
, or nonlinear
.
Definition at line 76 of file TransportData.h.
double diameter = 0.0 |
The Lennard-Jones collision diameter [m].
Definition at line 79 of file TransportData.h.
double well_depth = 0.0 |
The Lennard-Jones well depth [J].
Definition at line 82 of file TransportData.h.
double dipole = 0.0 |
The permanent dipole moment of the molecule [Coulomb-m]. Default 0.0.
Definition at line 85 of file TransportData.h.
double polarizability = 0.0 |
The polarizability of the molecule [m^3]. Default 0.0.
Definition at line 88 of file TransportData.h.
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.
double acentric_factor = 0.0 |
Pitzer's acentric factor [dimensionless]. Default 0.0.
Definition at line 96 of file TransportData.h.
double dispersion_coefficient = 0.0 |
dispersion normalized by e^2. [m^5] Default 0.0.
Definition at line 99 of file TransportData.h.
double quadrupole_polarizability = 0.0 |
quadrupole. Default 0.0.
Definition at line 102 of file TransportData.h.