research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

LiquidTransport.cpp and LiquidTransport.h

Browse source 
Replaced viscosityModel_ member with m_viscMixModel.

Fixed bug in filling m_coeffVisc_Ns, etc., for the Arrhenius model.
Failed to use "push_back() to add to vector prior to this.  

For temperature-dependence option LTR_MODEL_POLY, corrected the
polynomial evaluations to correctly account for number of terms in the
polynomial. 

Viscosity mixture evaluations are now up to date with respect to the
use of LTR_MIXMODEL_MOLEFRACS and LTR_MIXMODEL_LOG_MOLEFRACS.

Added membersto hold activity coefficient info
    vector_fp actCoeffMolar_;
    vector_fp lnActCoeffMolarDelta_;

Added method  
getSpeciesFluxesES(...,const doublereal* grad_Phi,doublereal* fluxes))
that takes electrostatic potential gradient in addition to other gradients.
This then calls getSpeciesFluxesExt() to do the work.

Added new version of method LiquidTransport::update_Grad_lnAC().  The
new version calls m_thermo->getdlnActCoeffdlnX( DATA_PTR(grad_lnAC) );
These routines in the thermo object need to be provided.
This commit is contained in:
John Hewson 2009-11-12 23:57:47 +00:00
parent 35e4c9ea45
commit 433914e449
2 changed files with 153 additions and 48 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

139
Cantera/src/transport/LiquidTransport.cpp
View file

@ -55,7 +55,8 @@ namespace Cantera {
m_cond_temp_ok(false),
m_cond_mix_ok(false),
m_mode(-1000),
m_debug(false)
m_debug(false),
m_nDim(1)
{
}
@ -81,7 +82,8 @@ namespace Cantera {
m_cond_temp_ok(false),
m_cond_mix_ok(false),
m_mode(-1000),
m_debug(false)
m_debug(false),
m_nDim(1)
{
/*
* Use the assignment operator to do the brunt
@ -126,9 +128,10 @@ namespace Cantera {
m_molefracs = right.m_molefracs;
m_molefracs_tran = right.m_molefracs_tran;
m_concentrations = right.m_concentrations;
m_actCoeff = right.m_actCoeff;
m_Grad_lnAC = right.m_Grad_lnAC;
m_chargeSpecies = right.m_chargeSpecies;
m_DiffCoeff_StefMax = right.m_DiffCoeff_StefMax;
viscosityModel_ = right.viscosityModel_;
m_B = right.m_B;
m_A = right.m_A;
m_temp = right.m_temp;
@ -201,7 +204,7 @@ namespace Cantera {
} else if ( m_viscTempDepType_Ns[k] == LTR_MODEL_ARRHENIUS ) {
kentry = ltd.viscCoeffs;
//for Arrhenius form, also carry the logarithm of the pre-exponential
kentry[3] = log( kentry[0] );
kentry.push_back( log( kentry[0] ) ); //should be entry [3]
} else if ( m_viscTempDepType_Ns[k] == LTR_MODEL_NOTSET ) {
//we might be OK with viscosity not being set so
@ -242,7 +245,7 @@ namespace Cantera {
} else if ( m_lambdaTempDepType_Ns[k] == LTR_MODEL_ARRHENIUS ) {
kentry = ltd.thermalCondCoeffs;
//for Arrhenius form, also carry the logarithm of the pre-exponential
kentry[3] = log( kentry[0] );
kentry.push_back( log( kentry[0] ) );//should be entry [3]
} else if ( m_lambdaTempDepType_Ns[k] == LTR_MODEL_NOTSET ) {
throw CanteraError("LiquidTransport::initLiquid",
@ -280,7 +283,7 @@ namespace Cantera {
} else if ( m_radiusTempDepType_Ns[k] == LTR_MODEL_ARRHENIUS ) {
kentry = ltd.hydroRadiusCoeffs;
//for Arrhenius form, also carry the logarithm of the pre-exponential
kentry[3] = log( kentry[0] );
kentry.push_back( log( kentry[0] ) );//should be entry [3]
} else if ( m_radiusTempDepType_Ns[k] == LTR_MODEL_NOTSET ) {
throw CanteraError("LiquidTransport::initLiquid",
@ -356,7 +359,7 @@ namespace Cantera {
/*
* Hydrodynamic radius mixing model rules
*/
m_radiusMixModel = tr.model_radius;
m_radiusMixModel = tr.model_hydroradius;
m_radius_Aij.resize(m_nsp,m_nsp);
m_radius_Aij = tr.radius_Aij;
@ -373,6 +376,8 @@ namespace Cantera {
m_molefracs.resize(m_nsp);
m_molefracs_tran.resize(m_nsp);
m_concentrations.resize(m_nsp);
m_actCoeff.resize(m_nsp);
m_Grad_lnAC.resize(m_nsp);
m_spwork.resize(m_nsp);
// resize the internal gradient variables
@ -433,16 +438,19 @@ namespace Cantera {
/* We still need to implement interaction parameters */
/* This constant viscosity model has no input */
if (viscosityModel_ == LVISC_CONSTANT) {
if (m_viscMixModel == LTR_MIXMODEL_NOTSET) {
err("constant viscosity not implemented for LiquidTransport.");
err("A viscosity mixing model must be implemented for LiquidTransport.");
//return m_viscmix;
} else if (viscosityModel_ == LVISC_AVG_ENERGIES) {
} else if (m_viscMixModel == LTR_MIXMODEL_MOLEFRACS) {
m_viscmix = exp( dot_product(m_logViscSpecies, m_molefracs) );
m_viscmix = dot_product(m_viscSpecies, m_molefracs) ;
for ( int i = 0; i < m_nsp; i++ )
for ( int j = 0; j < i; j++ )
m_viscmix += m_molefracs[i] * m_molefracs[j] * m_visc_Sij(i,j) ;
} else if (viscosityModel_ == LVISC_INTERACTION) {
} else if (m_viscMixModel == LTR_MIXMODEL_LOG_MOLEFRACS) {
// log_visc_mix = sum_i (X_i log_visc_i) + sum_i sum_j X_i X_j G_ij
double interaction = dot_product(m_logViscSpecies, m_molefracs);
@ -565,21 +573,26 @@ namespace Cantera {
m_Grad_V[a] = grad_V[a];
}
}
//================================================================================================
//==============================================================
void LiquidTransport::set_Grad_T(const doublereal* const grad_T) {
for (int a = 0; a < m_nDim; a++) {
m_Grad_T[a] = grad_T[a];
}
}
//================================================================================================
//==============================================================
void LiquidTransport::set_Grad_V(const doublereal* const grad_Phi) {
for (int a = 0; a < m_nDim; a++) {
m_Grad_V[a] = grad_Phi[a];
}
}
//==============================================================
void LiquidTransport::set_Grad_X(const doublereal* const grad_X) {
int itop = m_nDim * m_nsp;
for (int i = 0; i < itop; i++) {
m_Grad_X[i] = grad_X[i];
}
update_Grad_lnAC();
}
//================================================================================================
//==============================================================
/****************** thermal conductivity **********************/
/*
* The thermal conductivity is computed from the following mixture rule:
@ -647,6 +660,29 @@ namespace Cantera {
getSpeciesFluxesExt(ldf, fluxes);
}
/**
* @param ndim The number of spatial dimensions (1, 2, or 3).
* @param grad_T The temperature gradient (ignored in this model).
* @param ldx Leading dimension of the grad_X array.
* The diffusive mass flux of species \e k is computed from
*
* \f[
* \vec{j}_k = -n M_k D_k \nabla X_k.
* \f]
*/
void LiquidTransport::getSpeciesFluxesES(int ndim,
const doublereal* grad_T,
int ldx,
const doublereal* grad_X,
int ldf,
const doublereal* grad_Phi,
doublereal* fluxes) {
set_Grad_T(grad_T);
set_Grad_X(grad_X);
set_Grad_Phi(grad_Phi);
getSpeciesFluxesExt(ldf, fluxes);
}
/**
* @param ndim The number of spatial dimensions (1, 2, or 3).
* @param grad_T The temperature gradient (ignored in this model).
@ -663,6 +699,7 @@ namespace Cantera {
update_T();
update_C();
update_Grad_lnAC();
getMixDiffCoeffs(DATA_PTR(m_spwork));
@ -843,10 +880,10 @@ namespace Cantera {
* other parts of the expression.
*
*/
/*
void LiquidTransport::update_Grad_lnAC() {
int k;
for (int a = 0; a < m_nDim; a++) {
// We form the directional derivative
double * ma_Grad_X = &m_Grad_X[a*m_nsp];
@ -885,6 +922,36 @@ namespace Cantera {
m_thermo->setMoleFractions(DATA_PTR(m_molefracs));
}
*/
//! Evaluate the gradient of the activity coefficients
//! as they alter the diffusion coefficient.
/**
* The required quantity is the derivitive of the logarithm of the
* activity coefficient with respect to the derivative of the
* logarithm of the mole fraction (or whatever concentration
* variable we are using to express chemical potential.
*
* Returns the vector over species i:
* \[
* 1 + \partial \left[ \ln ( \gamma_i ) \right]
* / \partial \left[ \ln ( \X_i ) \right]
* \]
*/
void LiquidTransport::update_Grad_lnAC() {
int k;
vector_fp grad_lnAC(m_nsp);
m_thermo->getdlnActCoeffdlnX( DATA_PTR(grad_lnAC) );
for (k = 0; k < m_nsp; k++) {
m_Grad_lnAC[k] = 1.0 + grad_lnAC[k];
std::cout << k << " m_Grad_lnAC = " << m_Grad_lnAC[k] << std::endl;
}
return;
}
/*************************************************************************
*
@ -915,12 +982,11 @@ namespace Cantera {
- coeffk[2] / m_temp );
} else if ( m_lambdaTempDepType_Ns[k] == LTR_MODEL_POLY ) {
m_lambdaSpecies[k] = coeffk[0]
+ coeffk[1] * m_temp
+ coeffk[2] * m_temp * m_temp
+ coeffk[3] * m_temp * m_temp * m_temp
+ coeffk[4] * m_temp * m_temp * m_temp * m_temp;
double tempN = 1.0;
for ( int i = 0; i < coeffk.size() ; i++ ) {
m_lambdaSpecies[k] += coeffk[i] * tempN;
tempN *= m_temp;
}
} else if ( m_lambdaTempDepType_Ns[k] == LTR_MODEL_NOTSET ) {
throw CanteraError("LiquidTransport::updateCond_T",
"Conductivity Model is not set for species "
@ -1004,12 +1070,11 @@ namespace Cantera {
m_viscSpecies[k] = exp( m_logViscSpecies[k] );
} else if ( m_viscTempDepType_Ns[k] == LTR_MODEL_POLY ) {
m_viscSpecies[k] = coeffk[0]
+ coeffk[1] * m_temp
+ coeffk[2] * m_temp * m_temp
+ coeffk[3] * m_temp * m_temp * m_temp
+ coeffk[4] * m_temp * m_temp * m_temp * m_temp;
m_logViscSpecies[k] = log( m_viscSpecies[k] );
double tempN = 1.0;
for ( int i = 0; i < coeffk.size() ; i++ ) {
m_viscSpecies[k] += coeffk[i] * tempN;
tempN *= m_temp;
}
} else if ( m_viscTempDepType_Ns[k] == LTR_MODEL_NOTSET ) {
throw CanteraError("LiquidTransport::updateViscosity_T",
@ -1058,12 +1123,11 @@ namespace Cantera {
- coeffk[2] / m_temp );
} else if ( m_radiusTempDepType_Ns[k] == LTR_MODEL_POLY ) {
m_hydrodynamic_radius[k] = coeffk[0]
+ coeffk[1] * m_temp
+ coeffk[2] * m_temp * m_temp
+ coeffk[3] * m_temp * m_temp * m_temp
+ coeffk[4] * m_temp * m_temp * m_temp * m_temp;
double tempN = 1.0;
for ( int i = 0; i < coeffk.size() ; i++ ) {
m_hydrodynamic_radius[k] += coeffk[i] * tempN;
tempN *= m_temp;
}
} else if ( m_radiusTempDepType_Ns[k] == LTR_MODEL_NOTSET ) {
throw CanteraError("LiquidTransport::updateHydrodynamicRadius_T",
"Hydrodynamic Radius Model is not set for species "
@ -1103,9 +1167,10 @@ namespace Cantera {
double T = m_thermo->temperature();
update_Grad_lnAC() ;
m_thermo->getStandardVolumes(DATA_PTR(volume_specPM_));
m_thermo->getActivityCoefficients(DATA_PTR(actCoeffMolar_));
m_thermo->getActivityCoefficients(DATA_PTR(m_actCoeff));
/*
* Calculate the electrochemical potential gradient. This is the
@ -1138,7 +1203,7 @@ namespace Cantera {
m_ck_Grad_mu[a*m_nsp + i] =
m_chargeSpecies[i] * concTot_ * Faraday * m_Grad_V[a]
+ concTot_ * (volume_specPM_[i] - M[i]/dens_) * m_Grad_P[a]
+ concTot_ * GasConstant * T * m_Grad_lnAC[a*m_nsp+i] / actCoeffMolar_[i]
+ concTot_ * GasConstant * T * m_Grad_lnAC[a*m_nsp+i] / m_actCoeff[i]
+ concTot_ * GasConstant * T * m_Grad_X[a*m_nsp+i] / xi_denom;
}
}

62
Cantera/src/transport/LiquidTransport.h
View file

@ -314,7 +314,7 @@ namespace Cantera {
//! Specify the value of the gradient of the temperature
/*!
*
* @param grad_V Gradient of the temperature (length num dimensions);
* @param grad_T Gradient of the temperature (length num dimensions);
*/
virtual void set_Grad_T(const doublereal* const grad_T);
@ -336,7 +336,7 @@ namespace Cantera {
* \f[
* \nabla \mu_k = RT \nabla ( \ln X_k )
* \[ 1 + \nabla ( \ln \gamma_k ) / \nabla ( \ln X_k ) \]
* \left[ 1 + \nabla ( \ln \gamma_k ) / \nabla ( \ln X_k ) \right]
* \f]
*
* The quantity within the square brackets is computed within
@ -369,6 +369,38 @@ namespace Cantera {
int ldx, const doublereal* grad_X,
int ldf, doublereal* fluxes);
//! Return the species diffusive mass fluxes wrt to
//! the mole averaged velocity,
/**
* @param ndim The number of spatial dimensions (1, 2, or 3).
* @param grad_T The temperature gradient (ignored in this model).
* (length = ndim)
* @param ldx Leading dimension of the grad_X array.
* (usually equal to m_nsp but not always)
* @param grad_X Gradients of the mole fraction
* Flat vector with the m_nsp in the inner loop.
* length = ldx * ndim
* @param ldf Leading dimension of the fluxes array
* (usually equal to m_nsp but not always)
* @param grad_Phi Gradients of the electrostatic potential
* length = ndim
* @param fluxes Output of the diffusive mass fluxes
* Flat vector with the m_nsp in the inner loop.
* length = ldx * ndim
*
*
* The diffusive mass flux of species \e k is computed from
*
*
*/
virtual void getSpeciesFluxesES(int ndim,
const doublereal* grad_T,
int ldx,
const doublereal* grad_X,
int ldf,
const doublereal* grad_Phi,
doublereal* fluxes);
//! Return the species diffusive mass fluxes wrt to
//! the mass averaged velocity,
/*!
@ -644,6 +676,22 @@ namespace Cantera {
*/
vector_fp m_Grad_X;
//! Gradient of the logarithm of the activity coefficients
//! with respect to the logarithm of the mole fraction, plus one.
/*!
* This quantity appears in the gradient of the chemical potential.
* It multiplies the gradient of the mole fraction, and in this way
* serves to "modify" the diffusion coefficient.
*
* m_Grad_X[k] = 1 + \partial \left[ \ln ( \gamma_i ) \right]
* / \partial \left[ \ln ( \X_i ) \right]
*
* Note that where "molefraction is used here, whatever
* concentration-related variable applies, so that if
* molality is the concentration variable, the gradient of the
* activity coefficient should be with respect to the molality.
*
*/
vector_fp m_Grad_lnAC;
//! Internal value of the gradient of the Temperature vector
@ -800,9 +848,7 @@ namespace Cantera {
vector_fp volume_specPM_;
vector_fp actCoeffMolar_;
vector_fp lnActCoeffMolarDelta_;
vector_fp m_actCoeff;
//! Stefan-Maxwell Diffusion Coefficients at T, P and C
/*!
@ -811,12 +857,6 @@ namespace Cantera {
*/
DenseMatrix m_DiffCoeff_StefMax;
//! Viscosity model
/*!
*
*/
int viscosityModel_;
//! RHS to the stefan-maxwell equation
DenseMatrix m_B;