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This commit is contained in:
Harry Moffat 2010-07-12 21:08:22 +00:00
parent 37b38c7a53
commit ed848f6f88
3 changed files with 121 additions and 45 deletions
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43
Cantera/src/transport/SolidTransport.h
View file

@ -117,14 +117,55 @@ namespace Cantera {
private:
int m_nmobile; // number of mobile species
//! number of mobile species
/*!
* This is equal to the
*/
int m_nmobile;
//! Coefficient for the diffusivity of species within a solid
/*!
* This is with respect to the lattice
* units = m**2 / s
* vector of length m_nmobile
*/
vector_fp m_Adiff;
//! Temperature power coefficient for the diffusivity of species in a solid
/*!
* vector of length m_nmobile
*/
vector_fp m_Ndiff;
//! Arrhenius factor for the species diffusivities of a solid
/*!
* units = temperature
* vector of length m_nmobile
*/
vector_fp m_Ediff;
//! Index of mobile species to global species
/*!
* vector of length m_nmobile
*/
vector_int m_sp;
//! Coefficient for the thermal conductivity of a solid
/*!
* units = kg m / s3 /K = W/m/K
*/
doublereal m_Alam;
//! Temperature power coefficient for the thermal conductivity of a solid
doublereal m_Nlam;
//! Arrhenius factor for the thermal conductivity of a solid
/*!
* units = temperature
*/
doublereal m_Elam;
//! extra fp array of length nSpecies()
vector_fp m_work;
};
}

74
Cantera/src/transport/TransportFactory.cpp
View file

@ -49,7 +49,6 @@
#include <cstdio>
#include <cstring>
//using namespace std;
/**
* polynomial degree used for fitting collision integrals
@ -59,7 +58,7 @@
namespace Cantera {
//====================================================================================================================
TransportFactory* TransportFactory::s_factory = 0;
#if defined(THREAD_SAFE_CANTERA)
@ -70,54 +69,54 @@ namespace Cantera {
////////////////////////// exceptions /////////////////////////
/**
* Exception thrown if an error is encountered while reading the
* transport database.
*/
//====================================================================================================================
//! Exception thrown if an error is encountered while reading the transport database
class TransportDBError : public CanteraError {
public:
TransportDBError(int linenum, std::string msg)
: CanteraError("getTransportData",
"error reading transport data: "
+ msg + "\n") {}
//! Default constructor
/*!
* @param linenum inputs the line number
* @param msg String message to be sent to the user
*/
TransportDBError(int linenum, std::string msg) :
CanteraError("getTransportData", "error reading transport data: " + msg + "\n")
{
}
};
//====================================================================================================================
/////////////////////////// constants //////////////////////////
const doublereal ThreeSixteenths = 3.0/16.0;
const doublereal TwoOverPi = 2.0/Pi;
const doublereal FiveThirds = 5.0/3.0;
//////////////////// class TransportFactory methods //////////////
//====================================================================================================================
// Second-order correction to the binary diffusion coefficients
/*
Calculate second-order corrections to binary diffusion
coefficient pair (dkj, djk). At first order, the binary
diffusion coefficients are independent of composition, and
d(k,j) = d(j,k). But at second order, there is a weak
dependence on composition, with the result that d(k,j) !=
d(j,k). This method computes the multiplier by which the
first-order binary diffusion coefficient should be multiplied
to produce the value correct to second order. The expressions
here are taken from Marerro and Mason,
J. Phys. Chem. Ref. Data, vol. 1, p. 3 (1972).
@param t Temperature (K)
@param tr Transport parameters
@param k index of first species
@param j index of second species
@param xmk mole fraction of species k
@param xmj mole fraction of species j
@param fkj multiplier for d(k,j)
@param fjk multiplier for d(j,k)
@note This method is not used currently.
*/
* Calculate second-order corrections to binary diffusion
* coefficient pair (dkj, djk). At first order, the binary
* diffusion coefficients are independent of composition, and
* d(k,j) = d(j,k). But at second order, there is a weak
* dependence on composition, with the result that d(k,j) !=
* d(j,k). This method computes the multiplier by which the
* first-order binary diffusion coefficient should be multiplied
* to produce the value correct to second order. The expressions
* here are taken from Marerro and Mason,
* J. Phys. Chem. Ref. Data, vol. 1, p. 3 (1972).
*
* @param t Temperature (K)
* @param tr Transport parameters
* @param k index of first species
* @param j index of second species
* @param xmk mole fraction of species k
* @param xmj mole fraction of species j
* @param fkj multiplier for d(k,j)
* @param fjk multiplier for d(j,k)
*
* @note This method is not used currently.
*/
void TransportFactory::getBinDiffCorrection(doublereal t,
const GasTransportParams& tr, int k, int j, doublereal xk, doublereal xj,
doublereal& fkj, doublereal& fjk) {
@ -182,7 +181,6 @@ namespace Cantera {
(p2*xk*xk + p1*xj*xj + p12*xk*xj)/
(q2*xk*xk + q1*xj*xj + q12*xk*xj);
}
//=============================================================================================================================
// Corrections for polar-nonpolar binary diffusion coefficients
/*

49
Cantera/src/transport/TransportFactory.h
View file

@ -45,19 +45,56 @@ namespace Cantera {
//====================================================================================================================
//! Struct to hold data read from a transport property database file for gas-phase species
struct GasTransportData {
GasTransportData() : speciesName("-"),
geometry(-1), wellDepth(-1.0),
diameter(-1.0),
dipoleMoment(-1.0),
polarizability(-1.0),
rotRelaxNumber(-1.0) {}
//! Default constructor
GasTransportData() :
speciesName("-"),
geometry(-1),
wellDepth(-1.0),
diameter(-1.0),
dipoleMoment(-1.0),
polarizability(-1.0),
rotRelaxNumber(-1.0)
{
}
//! gas phase species name
std::string speciesName;
//! Geometry of the molecule
/*!
* 0 - single atom
* 1 - linear atom
* 2 - non-linear geom
*/
int geometry;
//! well-depth parameter
/*!
* units - temperature (CHECK)
*/
doublereal wellDepth;
//! Lennard-Jones diameter of the molecule
/*!
* units - Angstroms
*/
doublereal diameter;
//! dipole Moment of the molecule
/*!
* units = Debye (a debye is 10-18 cm3/2 erg1/2)
*/
doublereal dipoleMoment;
//! Polarizability of the molecule
/*!
* units = A**3
*/
doublereal polarizability;
//! Rotational relaxation number
/*!
* Number of collisions it takes to equilibrate the rotational dofs with the temperature
*/
doublereal rotRelaxNumber;
};