08f1e48371
For some properties, the internal temperature-dependent properties were being updated in the wrong order. cherry-pick of r1636 from 2.0 maintenance branch
374 lines
9.4 KiB
C++
374 lines
9.4 KiB
C++
#include "cantera/transport/GasTransport.h"
|
|
#include "cantera/transport/TransportParams.h"
|
|
|
|
namespace Cantera
|
|
{
|
|
|
|
GasTransport::GasTransport(ThermoPhase* thermo) :
|
|
Transport(thermo),
|
|
m_molefracs(0),
|
|
m_viscmix(0.0),
|
|
m_visc_ok(false),
|
|
m_viscwt_ok(false),
|
|
m_spvisc_ok(false),
|
|
m_bindiff_ok(false),
|
|
m_mode(0),
|
|
m_phi(0,0),
|
|
m_spwork(0),
|
|
m_visc(0),
|
|
m_visccoeffs(0),
|
|
m_mw(0),
|
|
m_wratjk(0,0),
|
|
m_wratkj1(0,0),
|
|
m_sqvisc(0),
|
|
m_polytempvec(5),
|
|
m_temp(-1.0),
|
|
m_kbt(0.0),
|
|
m_sqrt_kbt(0.0),
|
|
m_sqrt_t(0.0),
|
|
m_logt(0.0),
|
|
m_t14(0.0),
|
|
m_t32(0.0),
|
|
m_diffcoeffs(0),
|
|
m_bdiff(0, 0)
|
|
{
|
|
}
|
|
|
|
GasTransport::GasTransport(const GasTransport& right) :
|
|
m_molefracs(0),
|
|
m_viscmix(0.0),
|
|
m_visc_ok(false),
|
|
m_viscwt_ok(false),
|
|
m_spvisc_ok(false),
|
|
m_bindiff_ok(false),
|
|
m_mode(0),
|
|
m_phi(0,0),
|
|
m_spwork(0),
|
|
m_visc(0),
|
|
m_visccoeffs(0),
|
|
m_mw(0),
|
|
m_wratjk(0,0),
|
|
m_wratkj1(0,0),
|
|
m_sqvisc(0),
|
|
m_polytempvec(5),
|
|
m_temp(-1.0),
|
|
m_kbt(0.0),
|
|
m_sqrt_kbt(0.0),
|
|
m_sqrt_t(0.0),
|
|
m_logt(0.0),
|
|
m_t14(0.0),
|
|
m_t32(0.0),
|
|
m_diffcoeffs(0),
|
|
m_bdiff(0, 0)
|
|
{
|
|
}
|
|
|
|
GasTransport& GasTransport::operator=(const GasTransport& right)
|
|
{
|
|
m_molefracs = right.m_molefracs;
|
|
m_viscmix = right.m_viscmix;
|
|
m_visc_ok = right.m_visc_ok;
|
|
m_viscwt_ok = right.m_viscwt_ok;
|
|
m_spvisc_ok = right.m_spvisc_ok;
|
|
m_bindiff_ok = right.m_bindiff_ok;
|
|
m_mode = right.m_mode;
|
|
m_phi = right.m_phi;
|
|
m_spwork = right.m_spwork;
|
|
m_visc = right.m_visc;
|
|
m_mw = right.m_mw;
|
|
m_wratjk = right.m_wratjk;
|
|
m_wratkj1 = right.m_wratkj1;
|
|
m_sqvisc = right.m_sqvisc;
|
|
m_polytempvec = right.m_polytempvec;
|
|
m_temp = right.m_temp;
|
|
m_kbt = right.m_kbt;
|
|
m_sqrt_kbt = right.m_sqrt_kbt;
|
|
m_sqrt_t = right.m_sqrt_t;
|
|
m_logt = right.m_logt;
|
|
m_t14 = right.m_t14;
|
|
m_t32 = right.m_t32;
|
|
m_diffcoeffs = right.m_diffcoeffs;
|
|
m_bdiff = right.m_bdiff;
|
|
|
|
return *this;
|
|
}
|
|
|
|
bool GasTransport::initGas(GasTransportParams& tr)
|
|
{
|
|
// constant mixture attributes
|
|
m_thermo = tr.thermo;
|
|
m_nsp = m_thermo->nSpecies();
|
|
|
|
// copy polynomials and parameters into local storage
|
|
m_visccoeffs = tr.visccoeffs;
|
|
m_diffcoeffs = tr.diffcoeffs;
|
|
m_mode = tr.mode_;
|
|
|
|
m_molefracs.resize(m_nsp);
|
|
m_spwork.resize(m_nsp);
|
|
m_visc.resize(m_nsp);
|
|
m_phi.resize(m_nsp, m_nsp, 0.0);
|
|
m_bdiff.resize(m_nsp, m_nsp);
|
|
|
|
// make a local copy of the molecular weights
|
|
m_mw.resize(m_nsp);
|
|
copy(m_thermo->molecularWeights().begin(),
|
|
m_thermo->molecularWeights().end(), m_mw.begin());
|
|
|
|
m_wratjk.resize(m_nsp, m_nsp, 0.0);
|
|
m_wratkj1.resize(m_nsp, m_nsp, 0.0);
|
|
for (size_t j = 0; j < m_nsp; j++) {
|
|
for (size_t k = j; k < m_nsp; k++) {
|
|
m_wratjk(j,k) = sqrt(m_mw[j]/m_mw[k]);
|
|
m_wratjk(k,j) = sqrt(m_wratjk(j,k));
|
|
m_wratkj1(j,k) = sqrt(1.0 + m_mw[k]/m_mw[j]);
|
|
}
|
|
}
|
|
|
|
m_sqvisc.resize(m_nsp);
|
|
|
|
// set flags all false
|
|
m_visc_ok = false;
|
|
m_viscwt_ok = false;
|
|
m_spvisc_ok = false;
|
|
m_bindiff_ok = false;
|
|
|
|
return true;
|
|
}
|
|
|
|
void GasTransport::update_T(void)
|
|
{
|
|
double T = m_thermo->temperature();
|
|
if (T == m_temp) {
|
|
return;
|
|
}
|
|
|
|
m_temp = T;
|
|
m_kbt = Boltzmann * m_temp;
|
|
m_sqrt_kbt = sqrt(Boltzmann*m_temp);
|
|
m_logt = log(m_temp);
|
|
m_sqrt_t = sqrt(m_temp);
|
|
m_t14 = sqrt(m_sqrt_t);
|
|
m_t32 = m_temp * m_sqrt_t;
|
|
|
|
// compute powers of log(T)
|
|
m_polytempvec[0] = 1.0;
|
|
m_polytempvec[1] = m_logt;
|
|
m_polytempvec[2] = m_logt*m_logt;
|
|
m_polytempvec[3] = m_logt*m_logt*m_logt;
|
|
m_polytempvec[4] = m_logt*m_logt*m_logt*m_logt;
|
|
|
|
// temperature has changed, so polynomial fits will need to be redone
|
|
m_visc_ok = false;
|
|
m_spvisc_ok = false;
|
|
m_viscwt_ok = false;
|
|
m_bindiff_ok = false;
|
|
}
|
|
|
|
doublereal GasTransport::viscosity()
|
|
{
|
|
update_T();
|
|
update_C();
|
|
|
|
if (m_visc_ok) {
|
|
return m_viscmix;
|
|
}
|
|
|
|
doublereal vismix = 0.0;
|
|
// update m_visc and m_phi if necessary
|
|
if (!m_viscwt_ok) {
|
|
updateViscosity_T();
|
|
}
|
|
|
|
multiply(m_phi, DATA_PTR(m_molefracs), DATA_PTR(m_spwork));
|
|
|
|
for (size_t k = 0; k < m_nsp; k++) {
|
|
vismix += m_molefracs[k] * m_visc[k]/m_spwork[k]; //denom;
|
|
}
|
|
m_viscmix = vismix;
|
|
return vismix;
|
|
}
|
|
|
|
void GasTransport::updateViscosity_T()
|
|
{
|
|
doublereal vratiokj, wratiojk, factor1;
|
|
|
|
if (!m_spvisc_ok) {
|
|
updateSpeciesViscosities();
|
|
}
|
|
|
|
// see Eq. (9-5.15) of Reid, Prausnitz, and Poling
|
|
for (size_t j = 0; j < m_nsp; j++) {
|
|
for (size_t k = j; k < m_nsp; k++) {
|
|
vratiokj = m_visc[k]/m_visc[j];
|
|
wratiojk = m_mw[j]/m_mw[k];
|
|
|
|
// Note that m_wratjk(k,j) holds the square root of m_wratjk(j,k)!
|
|
factor1 = 1.0 + (m_sqvisc[k]/m_sqvisc[j]) * m_wratjk(k,j);
|
|
m_phi(k,j) = factor1*factor1 / (SqrtEight * m_wratkj1(j,k));
|
|
m_phi(j,k) = m_phi(k,j)/(vratiokj * wratiojk);
|
|
}
|
|
}
|
|
m_viscwt_ok = true;
|
|
}
|
|
|
|
void GasTransport::updateSpeciesViscosities()
|
|
{
|
|
update_T();
|
|
if (m_mode == CK_Mode) {
|
|
for (size_t k = 0; k < m_nsp; k++) {
|
|
m_visc[k] = exp(dot4(m_polytempvec, m_visccoeffs[k]));
|
|
m_sqvisc[k] = sqrt(m_visc[k]);
|
|
}
|
|
} else {
|
|
for (size_t k = 0; k < m_nsp; k++) {
|
|
// the polynomial fit is done for sqrt(visc/sqrt(T))
|
|
m_sqvisc[k] = m_t14 * dot5(m_polytempvec, m_visccoeffs[k]);
|
|
m_visc[k] = (m_sqvisc[k] * m_sqvisc[k]);
|
|
}
|
|
}
|
|
m_spvisc_ok = true;
|
|
}
|
|
|
|
void GasTransport::updateDiff_T()
|
|
{
|
|
update_T();
|
|
// evaluate binary diffusion coefficients at unit pressure
|
|
size_t ic = 0;
|
|
if (m_mode == CK_Mode) {
|
|
for (size_t i = 0; i < m_nsp; i++) {
|
|
for (size_t j = i; j < m_nsp; j++) {
|
|
m_bdiff(i,j) = exp(dot4(m_polytempvec, m_diffcoeffs[ic]));
|
|
m_bdiff(j,i) = m_bdiff(i,j);
|
|
ic++;
|
|
}
|
|
}
|
|
} else {
|
|
for (size_t i = 0; i < m_nsp; i++) {
|
|
for (size_t j = i; j < m_nsp; j++) {
|
|
m_bdiff(i,j) = m_temp * m_sqrt_t*dot5(m_polytempvec,
|
|
m_diffcoeffs[ic]);
|
|
m_bdiff(j,i) = m_bdiff(i,j);
|
|
ic++;
|
|
}
|
|
}
|
|
}
|
|
m_bindiff_ok = true;
|
|
}
|
|
|
|
void GasTransport::getBinaryDiffCoeffs(const size_t ld, doublereal* const d)
|
|
{
|
|
update_T();
|
|
// if necessary, evaluate the binary diffusion coefficients from the polynomial fits
|
|
if (!m_bindiff_ok) {
|
|
updateDiff_T();
|
|
}
|
|
if (ld < m_nsp) {
|
|
throw CanteraError(" MixTransport::getBinaryDiffCoeffs()", "ld is too small");
|
|
}
|
|
doublereal rp = 1.0/m_thermo->pressure();
|
|
for (size_t i = 0; i < m_nsp; i++)
|
|
for (size_t j = 0; j < m_nsp; j++) {
|
|
d[ld*j + i] = rp * m_bdiff(i,j);
|
|
}
|
|
}
|
|
|
|
void GasTransport::getMixDiffCoeffs(doublereal* const d)
|
|
{
|
|
update_T();
|
|
update_C();
|
|
|
|
// update the binary diffusion coefficients if necessary
|
|
if (!m_bindiff_ok) {
|
|
updateDiff_T();
|
|
}
|
|
|
|
doublereal mmw = m_thermo->meanMolecularWeight();
|
|
doublereal sumxw = 0.0;
|
|
doublereal p = m_thermo->pressure();
|
|
if (m_nsp == 1) {
|
|
d[0] = m_bdiff(0,0) / p;
|
|
} else {
|
|
for (size_t k = 0; k < m_nsp; k++) {
|
|
sumxw += m_molefracs[k] * m_mw[k];
|
|
}
|
|
for (size_t k = 0; k < m_nsp; k++) {
|
|
double sum2 = 0.0;
|
|
for (size_t j = 0; j < m_nsp; j++) {
|
|
if (j != k) {
|
|
sum2 += m_molefracs[j] / m_bdiff(j,k);
|
|
}
|
|
}
|
|
if (sum2 <= 0.0) {
|
|
d[k] = m_bdiff(k,k) / p;
|
|
} else {
|
|
d[k] = (sumxw - m_molefracs[k] * m_mw[k])/(p * mmw * sum2);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
void GasTransport::getMixDiffCoeffsMole(doublereal* const d)
|
|
{
|
|
update_T();
|
|
update_C();
|
|
|
|
// update the binary diffusion coefficients if necessary
|
|
if (!m_bindiff_ok) {
|
|
updateDiff_T();
|
|
}
|
|
|
|
doublereal p = m_thermo->pressure();
|
|
if (m_nsp == 1) {
|
|
d[0] = m_bdiff(0,0) / p;
|
|
} else {
|
|
for (size_t k = 0; k < m_nsp; k++) {
|
|
double sum2 = 0.0;
|
|
for (size_t j = 0; j < m_nsp; j++) {
|
|
if (j != k) {
|
|
sum2 += m_molefracs[j] / m_bdiff(j,k);
|
|
}
|
|
}
|
|
if (sum2 <= 0.0) {
|
|
d[k] = m_bdiff(k,k) / p;
|
|
} else {
|
|
d[k] = (1 - m_molefracs[k]) / (p * sum2);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
void GasTransport::getMixDiffCoeffsMass(doublereal* const d)
|
|
{
|
|
update_T();
|
|
update_C();
|
|
|
|
// update the binary diffusion coefficients if necessary
|
|
if (!m_bindiff_ok) {
|
|
updateDiff_T();
|
|
}
|
|
|
|
doublereal mmw = m_thermo->meanMolecularWeight();
|
|
doublereal p = m_thermo->pressure();
|
|
|
|
if (m_nsp == 1) {
|
|
d[0] = m_bdiff(0,0) / p;
|
|
} else {
|
|
for (size_t k=0; k<m_nsp; k++) {
|
|
double sum1 = 0.0;
|
|
double sum2 = 0.0;
|
|
for (size_t i=0; i<m_nsp; i++) {
|
|
if (i==k) {
|
|
continue;
|
|
}
|
|
sum1 += m_molefracs[i] / m_bdiff(k,i);
|
|
sum2 += m_molefracs[i] * m_mw[i] / m_bdiff(k,i);
|
|
}
|
|
sum1 *= p;
|
|
sum2 *= p * m_molefracs[k] / (mmw - m_mw[k]*m_molefracs[k]);
|
|
d[k] = 1.0 / (sum1 + sum2);
|
|
}
|
|
}
|
|
}
|
|
|
|
}
|