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Started working on the Stefan-maxwell formulation for nonideal fluids.

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-> nothing working yet
This commit is contained in:
Harry Moffat 2009-02-16 16:48:09 +00:00
parent 21e111145e
commit cc77c29b4e
2 changed files with 102 additions and 34 deletions
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93
Cantera/src/transport/LiquidTransport.cpp
View file

@ -107,9 +107,9 @@ namespace Cantera {
m_Grad_X = right.m_Grad_X; m_Grad_X = right.m_Grad_X;
m_Grad_T = right.m_Grad_T; m_Grad_T = right.m_Grad_T;
m_Grad_V = right.m_Grad_V; m_Grad_V = right.m_Grad_V;
m_Grad_mu = right.m_Grad_mu; m_ck_Grad_mu = right.m_ck_Grad_mu;
m_bdiff = right.m_bdiff; m_bdiff = right.m_bdiff;
m_visc = right.m_visc; viscSpecies_ = right.viscSpecies_;
m_sqvisc = right.m_sqvisc; m_sqvisc = right.m_sqvisc;
m_cond = right.m_cond; m_cond = right.m_cond;
m_polytempvec = right.m_polytempvec; m_polytempvec = right.m_polytempvec;
@ -200,7 +200,7 @@ namespace Cantera {
} }
m_polytempvec.resize(5); m_polytempvec.resize(5);
m_visc.resize(m_nsp); viscSpecies_.resize(m_nsp);
m_sqvisc.resize(m_nsp); m_sqvisc.resize(m_nsp);
m_cond.resize(m_nsp); m_cond.resize(m_nsp);
m_bdiff.resize(m_nsp, m_nsp); m_bdiff.resize(m_nsp, m_nsp);
@ -212,7 +212,7 @@ namespace Cantera {
m_Grad_X.resize(m_nDim * m_nsp, 0.0); m_Grad_X.resize(m_nDim * m_nsp, 0.0);
m_Grad_T.resize(m_nDim, 0.0); m_Grad_T.resize(m_nDim, 0.0);
m_Grad_V.resize(m_nDim, 0.0); m_Grad_V.resize(m_nDim, 0.0);
m_Grad_mu.resize(m_nDim * m_nsp, 0.0); m_ck_Grad_mu.resize(m_nDim * m_nsp, 0.0);
// set all flags to false // set all flags to false
@ -253,7 +253,7 @@ namespace Cantera {
if (m_visc_mix_ok) return m_viscmix; if (m_visc_mix_ok) return m_viscmix;
// update m_visc[] and m_phi[] if necessary // update viscSpecies_[] and m_phi[] if necessary
if (!m_visc_temp_ok) { if (!m_visc_temp_ok) {
updateViscosity_temp(); updateViscosity_temp();
} }
@ -265,12 +265,12 @@ namespace Cantera {
if (viscosityModel_ == LVISC_CONSTANT) { if (viscosityModel_ == LVISC_CONSTANT) {
return m_viscmix; return m_viscmix;
} else if (viscosityModel_ == LVISC_MIXTUREAVG) { } else if (viscosityModel_ == LVISC_MIXTUREAVG) {
m_viscmix = dot_product(m_visc, m_molefracs); m_viscmix = dot_product(viscSpecies_, m_molefracs);
} else if (viscosityModel_ == LVISC_WILKES) { } else if (viscosityModel_ == LVISC_WILKES) {
multiply(m_phi, DATA_PTR(m_molefracs), DATA_PTR(m_spwork)); multiply(m_phi, DATA_PTR(m_molefracs), DATA_PTR(m_spwork));
m_viscmix = 0.0; m_viscmix = 0.0;
for (int k = 0; k < m_nsp; k++) { for (int k = 0; k < m_nsp; k++) {
m_viscmix += m_molefracs[k] * m_visc[k]/m_spwork[k]; m_viscmix += m_molefracs[k] * viscSpecies_[k]/m_spwork[k];
} }
} }
@ -282,7 +282,7 @@ namespace Cantera {
if (!m_visc_temp_ok) { if (!m_visc_temp_ok) {
updateViscosity_temp(); updateViscosity_temp();
} }
copy(m_visc.begin(), m_visc.end(), visc); copy(viscSpecies_.begin(), viscSpecies_.end(), visc);
} }
@ -568,8 +568,15 @@ namespace Cantera {
if (iStateNew != m_iStateMF) { if (iStateNew != m_iStateMF) {
qReturn = false; qReturn = false;
m_thermo->getMoleFractions(DATA_PTR(m_molefracs)); m_thermo->getMoleFractions(DATA_PTR(m_molefracs));
m_thermo->getMoleFractions(DATA_PTR(m_concentrations));
double ctot = 0.0;
for (int k = 0; k < m_nsp; k++) { for (int k = 0; k < m_nsp; k++) {
m_molefracs[k] = fmaxx(MIN_X, m_molefracs[k]); m_molefracs[k] = fmaxx(MIN_X, m_molefracs[k]);
ctot += m_concentrations[k];
}
double ctotmin = 0.0;
for (int k = 0; k < m_nsp; k++) {
m_concentrations[k]= fmaxx(ctotmin, m_concentrations[k]);
} }
} }
if (qReturn) { if (qReturn) {
@ -669,15 +676,15 @@ namespace Cantera {
if (m_mode == CK_Mode) { if (m_mode == CK_Mode) {
for (k = 0; k < m_nsp; k++) { for (k = 0; k < m_nsp; k++) {
m_visc[k] = exp(dot4(m_polytempvec, viscCoeffsVector_[k])); viscSpecies_[k] = exp(dot4(m_polytempvec, viscCoeffsVector_[k]));
m_sqvisc[k] = sqrt(m_visc[k]); m_sqvisc[k] = sqrt(viscSpecies_[k]);
} }
} }
else { else {
for (k = 0; k < m_nsp; k++) { for (k = 0; k < m_nsp; k++) {
// the polynomial fit is done for sqrt(visc/sqrt(T)) // the polynomial fit is done for sqrt(visc/sqrt(T))
m_sqvisc[k] = m_t14*dot5(m_polytempvec, viscCoeffsVector_[k]); m_sqvisc[k] = m_t14*dot5(m_polytempvec, viscCoeffsVector_[k]);
m_visc[k] = (m_sqvisc[k]*m_sqvisc[k]); viscSpecies_[k] = (m_sqvisc[k]*m_sqvisc[k]);
} }
} }
@ -685,7 +692,7 @@ namespace Cantera {
int j; int j;
for (j = 0; j < m_nsp; j++) { for (j = 0; j < m_nsp; j++) {
for (k = j; k < m_nsp; k++) { for (k = j; k < m_nsp; k++) {
vratiokj = m_visc[k]/m_visc[j]; vratiokj = viscSpecies_[k]/viscSpecies_[j];
wratiojk = m_mw[j]/m_mw[k]; wratiojk = m_mw[j]/m_mw[k];
// Note that m_wratjk(k,j) holds the square root of // Note that m_wratjk(k,j) holds the square root of
@ -720,24 +727,56 @@ namespace Cantera {
//double M_mix = m_thermo->meanMolecularWeight(); //double M_mix = m_thermo->meanMolecularWeight();
//! get the concentration of the mixture /*
//double rho = m_thermo->density(); * Update the concentrations in the mixture.
//double c = rho/M_mix; */
update_conc();
m_thermo->getMoleFractions(DATA_PTR(m_molefracs));
double T = m_thermo->temperature(); double T = m_thermo->temperature();
m_thermo->getEntropy_R(DATA_PTR(entropy_R_specSS_));
m_thermo->getStandardVolumes(DATA_PTR(volume_specSS_));
m_thermo->getActivityCoefficients(DATA_PTR(actCoeffMolar_));
/* electrochemical potential gradient */ /*
* Calculate the electrochemical potential gradient. This is the
* driving force for relative diffusional transport.
*
* Here we calculate c_i * grad (mu_i), p. 297 Newman
*
* Ok I think there may be many ways to do this. One way is to do it via basis
* functions, at the nodes, as a function of the variables in the problem.
*
* For calculation of molality based thermo systems, we current get
* the molar based values. This may change.
*
*
*/
for (i = 0; i < m_nsp; i++) { for (i = 0; i < m_nsp; i++) {
for (a = 0; a < VIM; a++) { for (a = 0; a < VIM; a++) {
m_Grad_mu[a*m_nsp + i] = m_chargeSpecies[i] * Faraday * m_Grad_V[a] m_ck_Grad_mu[a*m_nsp + i] =
+ (GasConstant*T/m_molefracs[i]) * m_Grad_X[a*m_nsp+i]; m_chargeSpecies[i] * m_concentrations[i] * Faraday * m_Grad_V[a]
+ m_concentrations[i] * GasConstant * entropy_R_specSS_[i] * m_Grad_T[a]
+ m_concentrations[i] * volume_specSS_[i] * m_Grad_P[a]
+ m_concentrations[i] * GasConstant * m_Grad_T[a] * log(actCoeffMolar_[i] * m_molefracs[i])
+ m_concentrations[i] * GasConstant * T * m_Grad_lnAC[a*m_nsp+i] / actCoeffMolar_[i]
+ concTot_ * GasConstant * T * m_Grad_X[a*m_nsp+i];
} }
} }
if (m_thermo->activityConvention() == cAC_CONVENTION_MOLALITY ) {
int iSolvent = 0;
double mwSolvent = m_thermo->molecularWeight(iSolvent);
double mnaught = mwSolvent/ 1000.;
double lnmnaught = log(mnaught);
for (i = 1; i < m_nsp; i++) {
for (a = 0; a < VIM; a++) {
m_ck_Grad_mu[a*m_nsp + i] -= m_concentrations[i] * GasConstant * m_Grad_T[a] * lnmnaught;
}
}
}
/* /*
* Just for Note, m_A(i,j) refers to the ith row and jth column. * Just for Note, m_A(i,j) refers to the ith row and jth column.
* They are still fortran ordered, so that i varies fastest. * They are still fortran ordered, so that i varies fastest.
@ -749,7 +788,7 @@ namespace Cantera {
m_A(0,j) = 1.0; m_A(0,j) = 1.0;
} }
for (i = 1; i < m_nsp; i++){ for (i = 1; i < m_nsp; i++){
m_B(i,0) = m_concentrations[i] * m_Grad_mu[i] / (GasConstant * T); m_B(i,0) = m_concentrations[i] * m_ck_Grad_mu[i] / (GasConstant * T);
for (j = 0; j < m_nsp; j++){ for (j = 0; j < m_nsp; j++){
if (j != i) { if (j != i) {
m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j)); m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j));
@ -775,8 +814,8 @@ namespace Cantera {
m_A(0,j) = 1.0; m_A(0,j) = 1.0;
} }
for (i = 1; i < m_nsp; i++){ for (i = 1; i < m_nsp; i++){
m_B(i,0) = m_concentrations[i] * m_Grad_mu[i] / (GasConstant * T); m_B(i,0) = m_concentrations[i] * m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,1) = m_concentrations[i] * m_Grad_mu[m_nsp + i] / (GasConstant * T); m_B(i,1) = m_concentrations[i] * m_ck_Grad_mu[m_nsp + i] / (GasConstant * T);
for (j = 0; j < m_nsp; j++){ for (j = 0; j < m_nsp; j++){
if (j != i) { if (j != i) {
m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j)); m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j));
@ -804,9 +843,9 @@ namespace Cantera {
m_A(0,j) = 1.0; m_A(0,j) = 1.0;
} }
for (i = 1; i < m_nsp; i++){ for (i = 1; i < m_nsp; i++){
m_B(i,0) = m_concentrations[i] * m_Grad_mu[i] / (GasConstant * T); m_B(i,0) = m_concentrations[i] * m_ck_Grad_mu[i] / (GasConstant * T);
m_B(i,1) = m_concentrations[i] * m_Grad_mu[m_nsp + i] / (GasConstant * T); m_B(i,1) = m_concentrations[i] * m_ck_Grad_mu[m_nsp + i] / (GasConstant * T);
m_B(i,2) = m_concentrations[i] * m_Grad_mu[2*m_nsp + i] / (GasConstant * T); m_B(i,2) = m_concentrations[i] * m_ck_Grad_mu[2*m_nsp + i] / (GasConstant * T);
for (j = 0; j < m_nsp; j++){ for (j = 0; j < m_nsp; j++){
if (j != i) { if (j != i) {
m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j)); m_A(i,j) = m_molefracs[i] / ( M[j] * m_DiffCoeff_StefMax(i,j));

41
Cantera/src/transport/LiquidTransport.h
View file

@ -376,6 +376,12 @@ namespace Cantera {
//! Internal value of the gradient of the mole fraction vector //! Internal value of the gradient of the mole fraction vector
/*! /*!
* Note, this is the only gradient value that can and perhaps
* should reflect the true state of the mole fractions in the
* application solution vector. In other words no cropping or
* massaging of the values to make sure they are above zero
* should occur. - developing ....
*
* m_nsp is the number of species in the fluid * m_nsp is the number of species in the fluid
* k is the species index * k is the species index
* n is the dimensional index (x, y, or z). It has a length * n is the dimensional index (x, y, or z). It has a length
@ -385,6 +391,8 @@ namespace Cantera {
*/ */
vector_fp m_Grad_X; vector_fp m_Grad_X;
vector_fp m_Grad_lnAC;
//! Internal value of the gradient of the Temperature vector //! Internal value of the gradient of the Temperature vector
/*! /*!
* Generally, if a transport property needs this * Generally, if a transport property needs this
@ -397,6 +405,18 @@ namespace Cantera {
*/ */
vector_fp m_Grad_T; vector_fp m_Grad_T;
//! Internal value of the gradient of the Pressure vector
/*!
* Generally, if a transport property needs this
* in its evaluation it will look to this place
* to get it.
*
* No internal property is precalculated based on gradients.
* Gradients are assumed to be freshly updated before
* every property call.
*/
vector_fp m_Grad_P;
//! Internal value of the gradient of the Electric Voltage //! Internal value of the gradient of the Electric Voltage
/*! /*!
* Generally, if a transport property needs this * Generally, if a transport property needs this
@ -415,9 +435,9 @@ namespace Cantera {
* k is the species index * k is the species index
* n is the dimensional index (x, y, or z) * n is the dimensional index (x, y, or z)
* *
* m_Grad_mu[n*m_nsp + k] * ck m_Grad_mu[n*m_nsp + k]
*/ */
vector_fp m_Grad_mu; vector_fp m_ck_Grad_mu;
// property values // property values
@ -439,9 +459,9 @@ namespace Cantera {
* Depends on the temperature and perhaps pressure, but * Depends on the temperature and perhaps pressure, but
* not the species concentrations * not the species concentrations
* *
* controlling update boolean -> m_spvisc_ok * controlling update boolean -> m_visc_temp_ok
*/ */
vector_fp m_visc; vector_fp viscSpecies_;
//! Sqrt of the species viscosities //! Sqrt of the species viscosities
/*! /*!
@ -451,7 +471,7 @@ namespace Cantera {
* Depends on the temperature and perhaps pressure, but * Depends on the temperature and perhaps pressure, but
* not the species concentrations * not the species concentrations
* *
* controlling update boolean m_spvisc_ok * controlling update boolean m_visc_temp_ok
*/ */
vector_fp m_sqvisc; vector_fp m_sqvisc;
@ -462,7 +482,7 @@ namespace Cantera {
* Depends on the temperature and perhaps pressure, but * Depends on the temperature and perhaps pressure, but
* not the species concentrations * not the species concentrations
* *
* controlling update boolean -> m_spcond_ok * controlling update boolean -> m_cond_temp_ok
*/ */
vector_fp m_cond; vector_fp m_cond;
@ -486,12 +506,21 @@ namespace Cantera {
*/ */
vector_fp m_concentrations; vector_fp m_concentrations;
//! Local copy of the total concentration
doublereal concTot_;
//! Local copy of the charge of each species //! Local copy of the charge of each species
/*! /*!
* Contains the charge of each species (length m_nsp) * Contains the charge of each species (length m_nsp)
*/ */
vector_fp m_chargeSpecies; vector_fp m_chargeSpecies;
vector_fp entropy_R_specSS_;
vector_fp volume_specSS_;
vector_fp actCoeffMolar_;
//! Stefan-Maxwell Diffusion Coefficients at T, P and C //! Stefan-Maxwell Diffusion Coefficients at T, P and C
/*! /*!
* These diffusion coefficients are considered to be * These diffusion coefficients are considered to be