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Fixing BinarySolutionTabulatedThermo::_updateThermo

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Previously, BinarySolutionTabulatedThermo::_updateThermo created a new
`speciesThermoInterpType` intance every time the thermo was updated,
storing the tabulated thermo lookups as the reference state thermo.

This has now been changed such that the reference state is used only
to represent the temperature effects on the thermo, with the tabulated
terms added to this reference state.  This should be a more efficient
implementation.
This commit is contained in:
Steven DeCaluwe 2019-02-18 09:27:33 -07:00 • committed by Ray Speth
parent 84b4147a99
commit e4789d7102
1 changed files with 30 additions and 20 deletions
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50
src/thermo/BinarySolutionTabulatedThermo.cpp
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@ -45,15 +45,11 @@ void BinarySolutionTabulatedThermo::_updateThermo()
{
double tnow = temperature();
double xnow = moleFraction(m_kk_tab);
double c[4];
std::pair<double,double> d;
double dS_corr = 0.0;
double tlow = 0.0, thigh = 0.0;
int type = 0;
if (m_tlast != tnow || m_xlast != xnow) {
c[0] = tnow;
if (m_xlast != xnow) {
d = interpolate(xnow);
c[1] = d.first;
if (xnow == 0)
{
dS_corr = -BigNumber;
@ -62,27 +58,38 @@ void BinarySolutionTabulatedThermo::_updateThermo()
dS_corr = BigNumber;
} else
{
dS_corr = GasConstant*std::log(xnow/(1.0-xnow)) + GasConstant/Faraday*std::log(this->standardConcentration(1-m_kk_tab)/this->standardConcentration(m_kk_tab));
dS_corr = GasConstant*std::log(xnow/(1.0-xnow)) +
GasConstant/Faraday*std::log(standardConcentration(1-m_kk_tab)
/standardConcentration(m_kk_tab));
}
c[2] = d.second + dS_corr;
c[3] = 0.0;
type = m_spthermo.reportType(m_kk_tab);
tlow = m_spthermo.minTemp(m_kk_tab);
thigh = m_spthermo.maxTemp(m_kk_tab);
shared_ptr<SpeciesThermoInterpType> stit(
newSpeciesThermoInterpType(type, tlow, thigh, OneAtm, c));
m_spthermo.modifySpecies(m_kk_tab, stit);
// Update the thermodynamic functions of the reference state.
m_spthermo.update(tnow, m_cp0_R.data(), m_h0_RT.data(), m_s0_R.data());
doublereal rrt = 1.0 / RT();
m_tlast = tnow;
double rrt = 1.0 / RT();
double rr = 1.0 / GasConstant;
for (size_t k = 0; k < m_kk; k++) {
double deltaE = rrt * m_pe[k];
m_h0_RT[k] += deltaE;
m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
}
m_xlast = xnow;
m_h0_RT[m_kk_tab] += d.first*rrt;
m_s0_R[m_kk_tab] += (d.second + dS_corr)*rr;
m_g0_RT[m_kk_tab] = m_h0_RT[m_kk_tab] - m_s0_R[m_kk_tab];
m_tlast = tnow;
m_xlast = xnow;
} else if (m_tlast != tnow) {
// Update the thermodynamic functions of the reference state.
m_spthermo.update(tnow, m_cp0_R.data(), m_h0_RT.data(), m_s0_R.data());
m_tlast = tnow;
double rrt = 1.0 / RT();
for (size_t k = 0; k < m_kk; k++) {
double deltaE = rrt * m_pe[k];
m_h0_RT[k] += deltaE;
m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
}
m_tlast = tnow;
}
}
@ -188,9 +195,12 @@ std::pair<double, double> BinarySolutionTabulatedThermo::interpolate(double x) c
c.second = m_entropy_tab[0];
return c;
}
size_t i = std::distance(m_molefrac_tab.begin(), std::lower_bound(m_molefrac_tab.begin(), m_molefrac_tab.end(), x));
c.first = m_enthalpy_tab[i-1] + (m_enthalpy_tab[i] - m_enthalpy_tab[i-1]) * (x - m_molefrac_tab[i-1])/(m_molefrac_tab[i]- m_molefrac_tab[i-1]);
c.second = m_entropy_tab[i-1] + (m_entropy_tab[i] - m_entropy_tab[i-1]) * (x - m_molefrac_tab[i-1])/(m_molefrac_tab[i]- m_molefrac_tab[i-1]);
size_t i = std::distance(m_molefrac_tab.begin(),
std::lower_bound(m_molefrac_tab.begin(), m_molefrac_tab.end(), x));
c.first = m_enthalpy_tab[i-1] + (m_enthalpy_tab[i] - m_enthalpy_tab[i-1])
* (x - m_molefrac_tab[i-1])/(m_molefrac_tab[i]- m_molefrac_tab[i-1]);
c.second = m_entropy_tab[i-1] + (m_entropy_tab[i] - m_entropy_tab[i-1])
* (x - m_molefrac_tab[i-1])/(m_molefrac_tab[i]- m_molefrac_tab[i-1]);
return c;
}