Cantera
2.0

This structure holds transport model parameters relevant to transport in ideal gases with a kinetic theory of gases derived transport model. More...
#include <TransportParams.h>
Public Member Functions  
GasTransportParams ()  
Constructor.  
virtual  ~GasTransportParams () 
Destructor.  
Public Attributes  
std::vector< vector_fp >  visccoeffs 
temperaturefit of the viscosity  
std::vector< vector_fp >  condcoeffs 
temperaturefits of the heat conduction  
std::vector< vector_fp >  diffcoeffs 
temperaturefits of the diffusivity  
std::vector< std::vector< int > >  poly 
This is vector of vectors containing the integer lookup value for the (i,j) interaction.  
std::vector< vector_fp >  omega22_poly 
This is vector of vectors containing the astar fit.  
std::vector< vector_fp >  astar_poly 
This is vector of vectors containing the astar fit.  
std::vector< vector_fp >  bstar_poly 
This is vector of vectors containing the astar fit.  
std::vector< vector_fp >  cstar_poly 
This is vector of vectors containing the astar fit.  
vector_fp  zrot 
Rotational relaxation number for the species in the current phase.  
vector_fp  crot 
Dimensionless rotational heat capacity of the species in the current phase.  
std::vector< bool >  polar 
Vector of booleans indicating whether a species is a polar molecule.  
vector_fp  alpha 
Polarizability of each species in the phase.  
vector_fp  fitlist 
This is vector containing the values of delta(i,j) that are used in the collision integral fits.  
vector_fp  eps 
LennardJones welldepth of the species in the current phase.  
vector_fp  sigma 
LennardJones diameter of the species in the current phase.  
DenseMatrix  reducedMass 
This is the reduced mass of the interaction between species i and j.  
DenseMatrix  diam 
hardsphere diameter for (i,j) collision  
DenseMatrix  epsilon 
The effective well depth for (i,j) collisions.  
DenseMatrix  dipole 
The effective dipole moment for (i,j) collisions.  
DenseMatrix  delta 
Matrix containing the reduced dipole moment of the interaction between two species.  
size_t  nsp_ 
Local storage of the number of species.  
thermo_t *  thermo 
Pointer to the ThermoPhase object.  
vector_fp  mw 
Local storage of the molecular weights of the species.  
VelocityBasis  velocityBasis_ 
A basis for the average velocity can be specified.  
doublereal  tmax 
Maximum temperatures for parameter fits.  
doublereal  tmin 
Minimum temperatures for parameter fits.  
int  mode_ 
Mode parameter.  
XML_Writer *  xml 
Pointer to the xml tree describing the implementation of transport for this object.  
int  log_level 
Log level.  
This structure holds transport model parameters relevant to transport in ideal gases with a kinetic theory of gases derived transport model.
This structure is used by TransportFactory object.
Definition at line 93 of file TransportParams.h.
Constructor.
Definition at line 47 of file TransportParams.cpp.

virtual 
Destructor.
Definition at line 72 of file TransportParams.cpp.
std::vector<vector_fp> visccoeffs 
temperaturefit of the viscosity
The outer loop the number of species, nsp The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 111 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), and GasTransport::initGas().
std::vector<vector_fp> condcoeffs 
temperaturefits of the heat conduction
The outer loop the number of species, nsp The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 118 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), and MixTransport::initGas().
std::vector<vector_fp> diffcoeffs 
temperaturefits of the diffusivity
The outer loop the number of species, nsp The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 125 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), and GasTransport::initGas().
std::vector<std::vector<int> > poly 
This is vector of vectors containing the integer lookup value for the (i,j) interaction.
The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value. Unique values of delta get their own spot in the array. The values of delta are stored in the fitlist vector.
The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 135 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), MultiTransport::initGas(), and TransportFactory::setupMM().
std::vector<vector_fp> omega22_poly 
This is vector of vectors containing the astar fit.
The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value. Unique values of delta get their own spot in the array. The values of delta are stored in the fitlist vector.
The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 145 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), and MultiTransport::initGas().
std::vector<vector_fp> astar_poly 
This is vector of vectors containing the astar fit.
The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value. Unique values of delta get their own spot in the array. The values of delta are stored in the fitlist vector.
The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 155 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), and MultiTransport::initGas().
std::vector<vector_fp> bstar_poly 
This is vector of vectors containing the astar fit.
The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value. Unique values of delta get their own spot in the array. The values of delta are stored in the fitlist vector.
The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 165 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), and MultiTransport::initGas().
std::vector<vector_fp> cstar_poly 
This is vector of vectors containing the astar fit.
The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value. Unique values of delta get their own spot in the array. The values of delta are stored in the fitlist vector.
The inner loop is over degree + 1, which is the polynomial order of the collision integral fit.
Definition at line 175 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), and MultiTransport::initGas().
vector_fp zrot 
Rotational relaxation number for the species in the current phase.
length is the number of species in the phase units are dimensionless
Definition at line 182 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::getTransportData(), MultiTransport::initGas(), MixTransport::initGas(), and TransportFactory::setupMM().
vector_fp crot 
Dimensionless rotational heat capacity of the species in the current phase.
These values are 0, 1 and 1.5 for singlemolecule, linear, and nonlinear species respectively length is the number of species in the phase units are dimensionless (Cr / R)
Definition at line 190 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::getTransportData(), MultiTransport::initGas(), MixTransport::initGas(), and TransportFactory::setupMM().
std::vector<bool> polar 
Vector of booleans indicating whether a species is a polar molecule.
Length is nsp
Definition at line 196 of file TransportParams.h.
Referenced by TransportFactory::getTransportData(), TransportFactory::makePolarCorrections(), and TransportFactory::setupMM().
vector_fp alpha 
Polarizability of each species in the phase.
Length = nsp Units = m^3
Definition at line 203 of file TransportParams.h.
Referenced by TransportFactory::getTransportData(), MultiTransport::initGas(), MixTransport::initGas(), TransportFactory::makePolarCorrections(), and TransportFactory::setupMM().
vector_fp fitlist 
This is vector containing the values of delta(i,j) that are used in the collision integral fits.
This is used in astar_poly, bstar_poly, cstar_poly, and omega22_poly. The outer loop is over a flat (i,j) index that is parameterized on the tr.delta(i,j) value. Unique values of delta get their own spot in the array. The values of delta are stored in the fitlist vector.
Definition at line 213 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals().
vector_fp eps 
LennardJones welldepth of the species in the current phase.
length is the number of species in the phase Units are Joules (Note this is not Joules/kmol) (note, no kmol > this is a per molecule amount)
Definition at line 220 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::getBinDiffCorrection(), TransportFactory::getTransportData(), MultiTransport::initGas(), MixTransport::initGas(), TransportFactory::makePolarCorrections(), and TransportFactory::setupMM().
vector_fp sigma 
LennardJones diameter of the species in the current phase.
length is the number of species in the phase units are in meters.
Definition at line 227 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::getBinDiffCorrection(), TransportFactory::getTransportData(), TransportFactory::makePolarCorrections(), and TransportFactory::setupMM().
DenseMatrix reducedMass 
This is the reduced mass of the interaction between species i and j.
tr.reducedMass(i,j) = tr.mw[i] * tr.mw[j] / (Avogadro * (tr.mw[i] + tr.mw[j]));
Units are kg (note, no kmol > this is a per molecule amount)
Length nsp * nsp. This is a symmetric matrix
Definition at line 237 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), and TransportFactory::setupMM().
DenseMatrix diam 
hardsphere diameter for (i,j) collision
diam(i,j) = 0.5*(tr.sigma[i] + tr.sigma[j]); Units are m (note, no kmol > this is a per molecule amount)
Length nsp * nsp. This is a symmetric matrix.
Definition at line 246 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), MultiTransport::initGas(), MixTransport::initGas(), and TransportFactory::setupMM().
DenseMatrix epsilon 
The effective well depth for (i,j) collisions.
epsilon(i,j) = sqrt(tr.eps[i]*tr.eps[j]); Units are Joules (note, no kmol > this is a per molecule amount)
Length nsp * nsp. This is a symmetric matrix.
Definition at line 255 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), MultiTransport::initGas(), and TransportFactory::setupMM().
DenseMatrix dipole 
The effective dipole moment for (i,j) collisions.
tr.dipoleMoment has units of Debye's. A Debye is 1018 cm3/2 erg1/2
tr.dipole(i,i) = 1.e25 * SqrtTen * trdat.dipoleMoment; tr.dipole(i,j) = sqrt(tr.dipole(i,i)*tr.dipole(j,j)); Units are in Debye (note, no kmol > this is a per molecule amount)
Length nsp * nsp. This is a symmetric matrix.
Definition at line 267 of file TransportParams.h.
Referenced by TransportFactory::getTransportData(), MultiTransport::initGas(), MixTransport::initGas(), TransportFactory::makePolarCorrections(), and TransportFactory::setupMM().
DenseMatrix delta 
Matrix containing the reduced dipole moment of the interaction between two species.
This is the reduced dipole moment of the interaction between two species 0.5 * tr.dipole(i,j)*tr.dipole(i,j) (epsilon(i,j) * d * d * d);
Length nsp * nsp .This is a symmetric matrix
Definition at line 276 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), TransportFactory::fitProperties(), TransportFactory::getBinDiffCorrection(), and TransportFactory::setupMM().

inherited 
Local storage of the number of species.
Definition at line 54 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), TransportFactory::fitProperties(), TransportFactory::getLiquidInteractionsTransportData(), TransportFactory::getLiquidSpeciesTransportData(), TransportFactory::getTransportData(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

inherited 
Pointer to the ThermoPhase object.
Definition at line 57 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::getLiquidInteractionsTransportData(), TransportFactory::getLiquidSpeciesTransportData(), GasTransport::initGas(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), TransportFactory::newLTI(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

inherited 
Local storage of the molecular weights of the species.
Length is nsp_ and units are kg kmol1.
Definition at line 63 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::getBinDiffCorrection(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

inherited 
A basis for the average velocity can be specified.
Valid bases include "mole", "mass", and "species" names.
Definition at line 69 of file TransportParams.h.
Referenced by TransportFactory::getLiquidInteractionsTransportData(), and LiquidTransport::initLiquid().

inherited 
Maximum temperatures for parameter fits.
Definition at line 72 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

inherited 
Minimum temperatures for parameter fits.
Definition at line 75 of file TransportParams.h.
Referenced by TransportFactory::fitProperties(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

inherited 
Mode parameter.
Definition at line 78 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), TransportFactory::fitProperties(), GasTransport::initGas(), LiquidTransport::initLiquid(), AqueousTransport::initLiquid(), and TransportFactory::setupMM().

inherited 
Pointer to the xml tree describing the implementation of transport for this object.
Definition at line 81 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), TransportFactory::fitProperties(), TransportFactory::initLiquidTransport(), TransportFactory::initTransport(), TransportFactory::setupMM(), and TransportParams::~TransportParams().

inherited 
Log level.
Definition at line 84 of file TransportParams.h.
Referenced by TransportFactory::fitCollisionIntegrals(), TransportFactory::fitProperties(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().