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Update collision integral fits #299

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Update collision integral fits #299

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d153bf5
Add asserts that electron thermal conductivity is >= 0
trevilo Oct 11, 2024
d473a41
Update the e-Ar(1,r) collision integral fits (#298)
trevilo Oct 11, 2024
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4 changes: 4 additions & 0 deletions src/argon_transport.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -218,6 +218,7 @@ MFEM_HOST_DEVICE void ArgonMinimalTransport::ComputeFluxMolecularTransport(const
sqrt(Te / mw_[electronIndex_]) * X_sp[electronIndex_] /
(collision::charged::rep22(nondimTe) * debyeCircle);
}
assert(transportBuffer[FluxTrns::ELECTRON_THERMAL_CONDUCTIVITY] >= 0.);

double binaryDiff[3 * 3];
for (int i = 0; i < 3 * 3; i++) binaryDiff[i] = 0.0;
Expand Down Expand Up @@ -854,6 +855,7 @@ MFEM_HOST_DEVICE void ArgonMixtureTransport::ComputeFluxMolecularTransport(const
viscosityFactor_ * kOverEtaFactor_ * sqrt(collInputs.Te / mw_[electronIndex_]) * X_sp[electronIndex_] /
collisionIntegral(electronIndex_, electronIndex_, 2, 2, collInputs);
}
assert(transportBuffer[FluxTrns::ELECTRON_THERMAL_CONDUCTIVITY] >= 0.);

double binaryDiff[gpudata::MAXSPECIES * gpudata::MAXSPECIES];
// binaryDiff = 0.0;
Expand Down Expand Up @@ -1083,6 +1085,7 @@ MFEM_HOST_DEVICE void ArgonMixtureTransport::GetThermalConductivities(const doub
// transportBuffer[FluxTrns::HEAVY_THERMAL_CONDUCTIVITY] = linearAverage(X_sp, speciesHvyThrmCnd);
// transportBuffer[FluxTrns::BULK_VISCOSITY] = 0.0;
kappa[0] = linearAverage(X_sp, speciesHvyThrmCnd);
assert(kappa[0] > 0.0);

if (thirdOrderkElectron_) {
// transportBuffer[FluxTrns::ELECTRON_THERMAL_CONDUCTIVITY] =
Expand All @@ -1096,6 +1099,7 @@ MFEM_HOST_DEVICE void ArgonMixtureTransport::GetThermalConductivities(const doub
kappa[1] = viscosityFactor_ * kOverEtaFactor_ * sqrt(collInputs.Te / mw_[electronIndex_]) * X_sp[electronIndex_] /
collisionIntegral(electronIndex_, electronIndex_, 2, 2, collInputs);
}
assert(kappa[1] >= 0.0);
}

void ArgonMixtureTransport::computeMixtureAverageDiffusivity(const Vector &state, const Vector &Efield,
Expand Down
64 changes: 34 additions & 30 deletions src/collision_integrals.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -141,59 +141,63 @@ MFEM_HOST_DEVICE double ArAr1P11(const double &T) {
return 4.574321e-18 * pow(T, -0.1805);
}

// General form of the fit used for the e-Ar collision integrals
MFEM_HOST_DEVICE double logT_fit(const double logT, const double coeff[9]) {
// Evaluate powers of log(T) from -1 through 7
double logT_power[9];
logT_power[0] = 1. / logT;
logT_power[1] = 1.;
for (int k = 0; k < 7; k++) {
logT_power[k + 2] = logT_power[k + 1] * logT;
}

// fit = sum_k c_k (log(T)^k) for k=-1 to 7
double fit = 0.0;
for (int k = 0; k < 9; k++) {
fit += coeff[k] * logT_power[k];
}

return fit;
}

/*
e-Ar (l,r) are fitted over numerical quadrature of definitions.
Q_{e,Ar}^(1), elastic momentum transfer cross section, is determined by a 7-parameter shifted MERT model,
fitted over BSR LXCat dataset.
*/
MFEM_HOST_DEVICE double eAr11(const double &T) {
const double logT = log(T);
if (T < 1.2e4) {
return 5.8664e-22 * logT * logT * logT - 6.3417e-21 * logT * logT + 3.2083e-21 * logT + 9.0686e-20;
} else {
double tmp = logT - 10.9082;
return 12.1818e-20 * exp(-0.4186 * tmp * tmp) + 8.6949e-22;
}
const double coeff[9] = {6.36254140e-18, 1.84835040e-18, -5.87727093e-18, 3.20023027e-18, -8.50509054e-19,
1.28163820e-19, -1.11712910e-20, 5.25649382e-22, -1.03296658e-23};
return logT_fit(logT, coeff);
}

MFEM_HOST_DEVICE double eAr12(const double &T) {
const double logT = log(T);
if (T < 1.0e4) {
return 5.0435e-22 * logT * logT * logT - 4.0041e-21 * logT * logT - 1.3234e-20 * logT + 1.1966e-19;
} else {
double tmp = logT - 10.5348;
return 12.5836e-20 * exp(-0.5116 * tmp * tmp) + 8.7254e-22;
}
const double coeff[9] = {1.91338172e-17, 5.45418129e-18, -1.78361685e-17, 9.75657946e-18, -2.61115722e-18,
3.98310268e-19, -3.53503678e-20, 1.70375066e-21, -3.45211955e-23};
return logT_fit(logT, coeff);
}

MFEM_HOST_DEVICE double eAr13(const double &T) {
const double logT = log(T);
if (T < 8.2e3) {
return 4.3150e-22 * logT * logT * logT - 2.1312e-21 * logT * logT - 2.5311e-20 * logT + 1.3866e-19;
} else {
double tmp = logT - 10.2802;
return 12.9711e-20 * exp(-0.5725 * tmp * tmp) + 1.6371e-21;
}
const double coeff[9] = {3.04685398e-17, 8.39750994e-18, -2.88132528e-17, 1.60147037e-17, -4.34837891e-18,
6.73136845e-19, -6.06704580e-20, 2.97216168e-21, -6.12760944e-23};
return logT_fit(logT, coeff);
}

MFEM_HOST_DEVICE double eAr14(const double &T) {
const double logT = log(T);
if (T < 7.1e3) {
return 3.9545e-22 * logT * logT * logT - 1.1198e-21 * logT * logT - 3.1302e-20 * logT + 1.4507e-19;
} else {
double tmp = logT - 10.0853;
return 13.2903e-20 * exp(-0.6150 * tmp * tmp) + 1.7854e-21;
}
const double coeff[9] = {3.90777949e-17, 1.04696956e-17, -3.73774204e-17, 2.10610498e-17, -5.79029566e-18,
9.07573157e-19, -8.28466766e-20, 4.11188110e-21, -8.59225098e-23};
return logT_fit(logT, coeff);
}

MFEM_HOST_DEVICE double eAr15(const double &T) {
const double logT = log(T);
if (T < 6.0e3) {
return 2.8521e-22 * logT * logT * logT + 9.9567e-22 * logT * logT - 4.2614e-20 * logT + 1.6026e-19;
} else {
double tmp = logT - 9.9275;
return 13.4901e-20 * exp(-0.6295 * tmp * tmp) + 4.6041e-22;
}
const double coeff[9] = {4.41333290e-17, 1.15696010e-17, -4.25651305e-17, 2.42442440e-17, -6.73359258e-18,
1.06641697e-18, -9.83933863e-20, 4.93775812e-21, -1.04362372e-22};
return logT_fit(logT, coeff);
}

} // namespace argon
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