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[oneD] reproducing PR965 with yaml file addition
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@wandadars
wandadars committed Oct 22, 2024
1 parent 1dd756a commit a9bf1e5
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Showing 3 changed files with 393 additions and 30 deletions.
34 changes: 26 additions & 8 deletions include/cantera/oneD/Flow1D.h
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Original file line number Diff line number Diff line change
Expand Up @@ -447,6 +447,8 @@ class Flow1D : public Domain1D
* Computes the radiative heat loss vector over points jmin to jmax and stores
* the data in the qdotRadiation variable.
*
* The `fit-type` of `polynomial` is uses the model described below.
*
* The simple radiation model used was established by Liu and Rogg
* @cite liu1991. This model considers the radiation of CO2 and H2O.
*
Expand All @@ -457,6 +459,20 @@ class Flow1D : public Domain1D
* lines are taken from the RADCAL program @cite RADCAL.
* The coefficients for the polynomials are taken from
* [TNF Workshop](https://tnfworkshop.org/radiation/) material.
*
*
* The `fit-type` of `table` is uses the model described below.
*
* Spectra for molecules are downloaded with HAPI library from // https://hitran.org/hapi/
* [R.V. Kochanov, I.E. Gordon, L.S. Rothman, P. Wcislo, C. Hill, J.S. Wilzewski,
* HITRAN Application Programming Interface (HAPI): A comprehensive approach
* to working with spectroscopic data, J. Quant. Spectrosc. Radiat. Transfer 177,
* 15-30 (2016), https://doi.org/10.1016/j.jqsrt.2016.03.005].
*
* Planck mean optical path lengths are what are read in from a YAML input file.
*
*
*
*/
void computeRadiation(double* x, size_t jmin, size_t jmax);

Expand Down Expand Up @@ -853,14 +869,6 @@ class Flow1D : public Domain1D
Kinetics* m_kin = nullptr;
Transport* m_trans = nullptr;

// boundary emissivities for the radiation calculations
double m_epsilon_left = 0.0;
double m_epsilon_right = 0.0;

//! Indices within the ThermoPhase of the radiating species. First index is
//! for CO2, second is for H2O.
vector<size_t> m_kRadiating;

// flags
vector<bool> m_do_energy;
bool m_do_soret = false;
Expand All @@ -874,6 +882,16 @@ class Flow1D : public Domain1D
//! radiative heat loss vector
vector<double> m_qdotRadiation;

// boundary emissivities for the radiation calculations
double m_epsilon_left = 0.0;
double m_epsilon_right = 0.0;

std::map<std::string, int> m_absorptionSpecies; //!< Absorbing species
AnyMap m_PMAC; //!< Absorption coefficient data for each species

// Old radiation variable that can not be deleted for some reason
std::vector<size_t> m_kRadiating;

// fixed T and Y values
vector<double> m_fixedtemp;
vector<double> m_zfix;
Expand Down
115 changes: 93 additions & 22 deletions src/oneD/Flow1D.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,8 @@
#include "cantera/transport/TransportFactory.h"
#include "cantera/numerics/funcs.h"
#include "cantera/base/global.h"
#include "cantera/thermo/Species.h"


using namespace std;

Expand Down Expand Up @@ -84,10 +86,52 @@ Flow1D::Flow1D(ThermoPhase* ph, size_t nsp, size_t points) :
}
setupGrid(m_points, gr.data());

// Find indices for radiating species
m_kRadiating.resize(2, npos);
m_kRadiating[0] = m_thermo->speciesIndex("CO2");
m_kRadiating[1] = m_thermo->speciesIndex("H2O");
// Parse radiation data from the YAML file
for (auto& name : m_thermo->speciesNames()) {
auto& data = m_thermo->species(name)->input;
if (data.hasKey("radiation")) {
cout << "Radiation data found for species " << name << endl;
m_absorptionSpecies.insert({name, m_thermo->speciesIndex(name)});
if (data["radiation"].hasKey("fit-type")) {
m_PMAC[name]["fit-type"] = data["radiation"]["fit-type"].asString();
} else {
throw InputFileError("Flow1D::Flow1D", data,
"No 'fit-type' entry found for species '{}'", name);
}

// This is the direct tabulation of the optical path length
if (data["radiation"]["fit-type"] == "table") {
if (data["radiation"].hasKey("temperatures")) {
cout << "Storing temperatures for species " << name << endl;
// Each species may have a specific set of temperatures that are used
m_PMAC[name]["temperatures"] = data["radiation"]["temperatures"].asVector<double>();
} else {
throw InputFileError("Flow1D::Flow1D", data,
"No 'temperatures' entry found for species '{}'", name);
}
if (data["radiation"].hasKey("data")) {
cout << "Storing data for species " << name << endl;
// This data is the Plank mean absorption coefficient
m_PMAC[name]["coefficients"] = data["radiation"]["data"].asVector<double>();
} else {
throw InputFileError("Flow1D::Flow1D", data,
"No 'data' entry found for species '{}'", name);
}
} else if (data["radiation"]["fit-type"] == "polynomial") {
cout << "Polynomial fit found for species " << name << endl;
if (data["radiation"].hasKey("data")) {
cout << "Storing data for species " << name << endl;
m_PMAC[name]["coefficients"] = data["radiation"]["data"].asVector<double>();
} else {
throw InputFileError("Flow1D::Flow1D", data,
"No 'data' entry found for species '{}'", name);
}
} else {
throw InputFileError("Flow1D::Flow1D", data,
"Invalid 'fit-type' entry found for species '{}'", name);
}
}
}
}

Flow1D::Flow1D(shared_ptr<ThermoPhase> th, size_t nsp, size_t points)
Expand Down Expand Up @@ -470,34 +514,61 @@ void Flow1D::computeRadiation(double* x, size_t jmin, size_t jmax)

// Polynomial coefficients:
const double c_H2O[6] = {-0.23093, -1.12390, 9.41530, -2.99880,
0.51382, -1.86840e-5};
0.51382, -1.86840e-5};
const double c_CO2[6] = {18.741, -121.310, 273.500, -194.050,
56.310, -5.8169};
56.310, -5.8169};

// Calculation of the two boundary values
double boundary_Rad_left = m_epsilon_left * StefanBoltz * pow(T(x, 0), 4);
double boundary_Rad_right = m_epsilon_right * StefanBoltz * pow(T(x, m_points - 1), 4);

double coef = 0.0;
for (size_t j = jmin; j < jmax; j++) {
// calculation of the mean Planck absorption coefficient
double k_P = 0;
// Absorption coefficient for H2O
if (m_kRadiating[1] != npos) {
double k_P_H2O = 0;
for (size_t n = 0; n <= 5; n++) {
k_P_H2O += c_H2O[n] * pow(1000 / T(x, j), (double) n);
}
k_P_H2O /= k_P_ref;
k_P += m_press * X(x, m_kRadiating[1], j) * k_P_H2O;
}
// Absorption coefficient for CO2
if (m_kRadiating[0] != npos) {
double k_P_CO2 = 0;
for (size_t n = 0; n <= 5; n++) {
k_P_CO2 += c_CO2[n] * pow(1000 / T(x, j), (double) n);

for(const auto& [sp_name, sp_idx] : m_absorptionSpecies) {
if (m_PMAC[sp_name]["fit-type"].asString() == "table") {
// temperature table interval search
int T_index = 0;
const int OPL_table_size = m_PMAC[sp_name]["temperatures"].asVector<double>().size();
for (int k = 0; k < OPL_table_size; k++) {
if (T(x, j) < m_PMAC[sp_name]["temperatures"].asVector<double>()[k]) {
if (T(x, j) < m_PMAC[sp_name]["temperatures"].asVector<double>()[0]) {
T_index = 0; //lower table limit
}
else {
T_index = k;
}
break;
}
else {
T_index=OPL_table_size-1; //upper table limit
}
}

// absorption coefficient for specie
double k_P_specie = 0.0;
if ((T_index == 0) || (T_index == OPL_table_size-1)) {
coef=log(1.0/m_PMAC[sp_name]["coefficients"].asVector<double>()[T_index]);
}
else {
coef=log(1.0/m_PMAC[sp_name]["coefficients"].asVector<double>()[T_index-1])+
(log(1.0/m_PMAC[sp_name]["coefficients"].asVector<double>()[T_index])-log(1.0/m_PMAC[sp_name]["coefficients"].asVector<double>()[T_index-1]))*
(T(x, j)-m_PMAC[sp_name]["temperatures"].asVector<double>()[T_index-1])/(m_PMAC[sp_name]["temperatures"].asVector<double>()[T_index]-m_PMAC[sp_name]["temperatures"].asVector<double>()[T_index-1]);
}
k_P_specie = exp(coef);

k_P_specie /= k_P_ref;
k_P += m_press * X(x, m_absorptionSpecies[sp_name], j) * k_P_specie;
} else if (m_PMAC[sp_name]["fit-type"].asString() == "polynomial") {
double k_P_specie = 0.0;
for (size_t n = 0; n <= 5; n++) {
k_P_specie += m_PMAC[sp_name]["coefficients"].asVector<double>()[n] * pow(1000 / T(x, j), (double) n);
}
k_P_specie /= k_P_ref;
k_P += m_press * X(x, m_absorptionSpecies[sp_name], j) * k_P_specie;
}
k_P_CO2 /= k_P_ref;
k_P += m_press * X(x, m_kRadiating[0], j) * k_P_CO2;
}

// Calculation of the radiative heat loss term
Expand Down
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