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combined PiecewiseDependency into Interpolative Dependency
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@jongyoonbae @speth
jongyoonbae authored and speth committed Jul 2, 2022
1 parent 1f37cf1 commit 9a310a2
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69 changes: 0 additions & 69 deletions include/cantera/thermo/CoverageDependentSurfPhase.h
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Original file line number Diff line number Diff line change
Expand Up @@ -54,44 +54,6 @@ struct PolynomialDependency
vector_fp entropy_coeffs;
};

//! Set of parameters modifying SurfPhase enthalpy and entropy based on
//! surface coverages using a piecewise linear model.
struct PiecewiseDependency
{
//! Constructor
//! @param k_ index of a target species whose thermodynamics are calculated
//! @param j_ index of a species whose coverage affects thermodynamics of
//! a target species
//! @param enthalpy_params_ array of three parameters to calculate
//! coverage-dependent enthalpy [J/kmol]: slope of
//! enthalpy change in the first region, slope of enthalpy
//! change in the second region, and coverage
//! dividing first and second region
//! @param entropy_params_ array of three parameters to calculate
//! coverage-dependent entropy [J/kmol/K]: slope of
//! entropy change in the first region, slope of entropy
//! change in the second region, and coverage dividing
//! first and second region
PiecewiseDependency(size_t k_, size_t j_,
vector_fp enthalpy_params_, vector_fp entropy_params_):
k(k_), j(j_),
enthalpy_params(enthalpy_params_),
entropy_params(entropy_params_) {}
PiecewiseDependency() {}
//! index of a target species whose thermodynamics are calculated
size_t k;
//! index of a species whose coverage affects thermodynamics of a target species
size_t j;
//! array of three parameters to calculate coverage-dependent enthalpy [J/kmol]:
//! slope of enthalpy change in the first region, slope of enthalpy change in the
//! second region, and coverage dividing first and second region
vector_fp enthalpy_params;
//! array of three parameters to calculate coverage-dependent entropy [J/kmol/K]:
//! slope of entropy change in the first region, slope of entropy change in the
//! second region, and coverage dividing first and second region
vector_fp entropy_params;
};

//! Set of parameters modifying SurfPhase enthalpy and entropy based on
//! surface coverages using a interpolative model.
//! Piecewise model is a subset of interpolative with three data points.
Expand Down Expand Up @@ -182,33 +144,6 @@ class CoverageDependentSurfPhase : public SurfPhase
*/
void setPolynomialDependency(const PolynomialDependency& poly_deps);

//! Set the piecewise linear coverage dependece for species
/*!
* enthalpy and entropy are sum of ideal surface species enthalpy and entropy
* and coverage-dependent enthalpy and entropy which are calculated with
* a piecewise linear function of coverages:
*
* \f[ h^{cov}_k(\theta) = \sum_j h^{low}_{k,j} \theta_j
* \text{, for } \theta_j \leq \theta^{change}_{k,j}
* \f]
* \f[ h^{cov}_k(\theta) = \sum_j h^{high}_{k,j}
* (\theta_j - \theta^{change}_{k,j}) +
* (h^{low}_{k,j} \theta^{change}_{k,j}) \text{, for }
* \theta_j > \theta^{change}_{k,j}
* \f]
*
* \f[ s^{cov}_k(\theta) = \sum_j s^{low}_{k,j} \theta_j
* \text{, for } \theta_j \leq \theta^\text{change}_{k,j}
* \f]
* \f[ s^{cov}_k(\theta) = \sum_j s^{high}_{k,j}
* (\theta_j - \theta^{change}_{k,j}) +
* (s^{low}_{k,j} \theta^{change}_{k,j}) \text{, for }
* \theta_j > \theta^{change}_{k,j}
* \f]
* @param plin_deps list of parameters as a PiecewiseDependency object
*/
void setPiecewiseDependency(const PiecewiseDependency& plin_deps);

//! Set the interpolative coverage dependece for species
/*!
* enthalpy and entropy are sum of ideal surface species enthalpy and entropy
Expand Down Expand Up @@ -449,10 +384,6 @@ class CoverageDependentSurfPhase : public SurfPhase
//! the linear and polynomial models.
std::vector<PolynomialDependency> m_PolynomialDependency;

//! Array of enthalpy and entropy coverage dependency parameters used in
//! the piecewise linear model.
std::vector<PiecewiseDependency> m_PiecewiseDependency;

//! Array of enthalpy and entropy coverage dependency parameters used in
//! the interpolative model.
std::vector<InterpolativeDependency> m_InterpolativeDependency;
Expand Down
100 changes: 41 additions & 59 deletions src/thermo/CoverageDependentSurfPhase.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,6 @@
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/base/stringUtils.h"
#include "cantera/base/utilities.h"
#include "cantera/base/ctml.h"
#include "cantera/thermo/Species.h"

using namespace std;
Expand Down Expand Up @@ -42,22 +41,6 @@ void CoverageDependentSurfPhase::setPolynomialDependency(const PolynomialDepende
m_PolynomialDependency.push_back(poly_deps);
}

void CoverageDependentSurfPhase::setPiecewiseDependency(const PiecewiseDependency&
plin_deps)
{
double hcov_change = plin_deps.enthalpy_params[2];
double scov_change = plin_deps.entropy_params[2];

if (hcov_change <= 0.0 || hcov_change > 1.0 || scov_change <= 0.0
|| scov_change > 1.0) {
throw CanteraError("CoverageDependentSurfPhase::setPiecewiseDependency",
"Coverage where slope changes must be greater than 0.0 and less"
+ " than or equal to 1.0.");
}

m_PiecewiseDependency.push_back(plin_deps);
}

void CoverageDependentSurfPhase::setInterpolativeDependency(const
InterpolativeDependency&
int_deps)
Expand Down Expand Up @@ -119,8 +102,8 @@ void CoverageDependentSurfPhase::initThermo()
m_theta_ref = m_input["reference-state-coverage"].as<double>();
if (m_theta_ref <= 0.0 || m_theta_ref > 1.0) {
throw CanteraError("CoverageDependentSurfPhase::initThermo",
"Reference state coverage must be greater than 0.0 and less"
+ " than or equal to 1.0.");
"Reference state coverage must be greater than 0.0 and less\
than or equal to 1.0.");
}
}
for (auto& item : m_species) {
Expand Down Expand Up @@ -175,21 +158,43 @@ void CoverageDependentSurfPhase::initThermo()
setPolynomialDependency(poly_deps);
// For piecewise linear model
} else if (cov_map2["model"] == "piecewise-linear") {
vector_fp h_piecewise = {0.0, 0.0, 0.5};
vector_fp s_piecewise = {0.0, 0.0, 0.5};
std::map<double, double> hmap, smap;
vector_fp hcovs = {0.0, 0.5, 1.0};
vector_fp enthalpies = {0.0, 0.0, 0.0};
vector_fp scovs = {0.0, 0.5, 1.0};
vector_fp entropies = {0.0, 0.0, 0.0};
if (cov_map2.hasKey("enthalpy-low")) {
h_piecewise[0] = cov_map2.convert("enthalpy-low", "J/kmol");
h_piecewise[1] = cov_map2.convert("enthalpy-high", "J/kmol");
h_piecewise[2] = cov_map2["enthalpy-change"].as<double>();
hcovs[1] = cov_map2["enthalpy-change"].as<double>();
enthalpies[1] = cov_map2.convert("enthalpy-low", "J/kmol")
* hcovs[1];
enthalpies[2] = (1.0 - hcovs[1]) *
cov_map2.convert("enthalpy-high", "J/kmol")
+ enthalpies[1];
for (size_t i = 0; i < hcovs.size(); i++) {
hmap.insert({hcovs[i], enthalpies[i]});
}
} else {
hmap.insert({0.0, 0.0});
hmap.insert({1.0, 0.0});
}

if (cov_map2.hasKey("entropy-low")) {
s_piecewise[0] = cov_map2.convert("entropy-low", "J/kmol/K");
s_piecewise[1] = cov_map2.convert("entropy-high", "J/kmol/K");
s_piecewise[2] = cov_map2["entropy-change"].as<double>();
scovs[1] = cov_map2["entropy-change"].as<double>();
entropies[1] = cov_map2.convert("entropy-low", "J/kmol/K")
* scovs[1];
entropies[2] = (1.0 - scovs[1]) *
cov_map2.convert("entropy-high", "J/kmol/K")
+ entropies[1];
for (size_t i = 0; i < scovs.size(); i++) {
smap.insert({scovs[i], entropies[i]});
}
} else {
smap.insert({0.0, 0.0});
smap.insert({1.0, 0.0});
}

PiecewiseDependency plin_deps(k, j, h_piecewise, s_piecewise);
setPiecewiseDependency(plin_deps);
InterpolativeDependency int_deps(k, j, hmap, smap);
setInterpolativeDependency(int_deps);
// For interpolative model
} else if (cov_map2["model"] == "interpolative") {
std::map<double, double> hmap, smap;
Expand All @@ -199,9 +204,9 @@ void CoverageDependentSurfPhase::initThermo()
vector_fp enthalpies = cov_map2.convertVector("enthalpies",
"J/kmol");
if (hcovs.size() != enthalpies.size()) {
throw CanteraError("CoverageDependentSurfPhase::"
+ "setInterpolativeDependency", "Sizes of coverages array"
+ " and enthalpies array are not equal.");
throw CanteraError("CoverageDependentSurfPhase::\
setInterpolativeDependency", "Sizes of coverages array\
and enthalpies array are not equal.");
}
for (size_t i = 0; i < hcovs.size(); i++) {
hmap.insert({hcovs[i], enthalpies[i]});
Expand All @@ -216,9 +221,9 @@ void CoverageDependentSurfPhase::initThermo()
vector_fp entropies = cov_map2.convertVector("entropies",
"J/kmol/K");
if (scovs.size() != entropies.size()) {
throw CanteraError("CoverageDependentSurfPhase::"
+ "setInterpolativeDependency", "Sizes of coverages array"
+ "and entropies array are not equal.");
throw CanteraError("CoverageDependentSurfPhase::\
setInterpolativeDependency", "Sizes of coverages array\
and entropies array are not equal.");
}
for (size_t i = 0; i < scovs.size(); i++) {
smap.insert({scovs[i], entropies[i]});
Expand Down Expand Up @@ -426,30 +431,7 @@ void CoverageDependentSurfPhase::_updateCovDepThermo(bool force) const
m_s_cov[item.k] += poly4(m_cov[item.j], item.entropy_coeffs.data());
}

// For piecewise linear model
for (auto& item : m_PiecewiseDependency) {
double h_slope_low = item.enthalpy_params[0];
double h_slope_high = item.enthalpy_params[1];
double h_cov_change = item.enthalpy_params[2];
if (m_cov[item.j] <= h_cov_change) {
m_h_cov[item.k] += h_slope_low * m_cov[item.j];
} else {
m_h_cov[item.k] += h_slope_low * h_cov_change;
m_h_cov[item.k] += h_slope_high * (m_cov[item.j] - h_cov_change);
}

double s_slope_low = item.entropy_params[0];
double s_slope_high = item.entropy_params[1];
double s_cov_change = item.entropy_params[2];
if (m_cov[item.j] <= s_cov_change) {
m_s_cov[item.k] += s_slope_low * m_cov[item.j];
} else {
m_s_cov[item.k] += s_slope_low * s_cov_change;
m_s_cov[item.k] += s_slope_high * (m_cov[item.j] - s_cov_change);
}
}

// For interpolative model
// For piecewise linear and interpolative model
for (auto& item : m_InterpolativeDependency) {
auto h_iter = item.enthalpy_map.upper_bound(m_cov[item.j]);
auto s_iter = item.entropy_map.upper_bound(m_cov[item.j]);
Expand Down

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