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@jongyoonbae @speth
jongyoonbae authored and speth committed Jul 2, 2022
1 parent 93741fb commit 1f37cf1
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142 changes: 79 additions & 63 deletions include/cantera/thermo/CoverageDependentSurfPhase.h
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Original file line number Diff line number Diff line change
Expand Up @@ -17,117 +17,129 @@

namespace Cantera
{
//! Set of parameters modifying SurfPhase enthalpy and entropy based on fractional surface coverages
//! using a polynomial model. Linear model is a subset of the polynomial model.
//! Set of parameters modifying SurfPhase enthalpy and entropy based on
//! surface coverages using a polynomial model.
//! Linear model is a subset of the polynomial model.
struct PolynomialDependency
{
//! Constructor
//! @param k_ index of a species whose thermodynamics are calculated
//! @param j_ index of a species whose coverage affects thermodynamics of the target species
//! @param enthalpy_coeffs_ array of polynomial coefficients describing enthalpy change
//! containing 1st-order, 2nd-order, 3rd-order, and 4th-order
//! coefficients as a function of coverage [J/kmol]
//! @param entropy_coeffs_ array of polynomial coefficients describing entropy change
//! containing 1st-order, 2nd-order, 3rd-order, and 4th-order
//! coefficients as a function of coverage [J/kmol/K]
//! @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_coeffs_ array of polynomial coefficients describing enthalpy
//! change [J/kmol] containing 1st-order, 2nd-order,
//! 3rd-order, and 4th-order coefficients as a function
//! of coverage
//! @param entropy_coeffs_ array of polynomial coefficients describing entropy
//! change [J/kmol/K] containing 1st-order, 2nd-order,
//! 3rd-order, and 4th-order coefficients as a function
//! of coverage
PolynomialDependency(size_t k_, size_t j_,
vector_fp enthalpy_coeffs_, vector_fp entropy_coeffs_):
k(k_), j(j_),
enthalpy_coeffs(enthalpy_coeffs_),
entropy_coeffs(entropy_coeffs_) {}
PolynomialDependency() {}
//! index of a species whose thermodynamics are calculated
//! index of a target species whose thermodynamics are calculated
size_t k;
//! index of a species whose coverage affects thermodynamics of the target species
//! index of a species whose coverage affects thermodynamics of a target species
size_t j;
//! array of polynomial coefficients describing enthalpy change containing 1st-order, 2nd-order,
//! 3rd-order, and 4th-order coefficients as a function of coverage [J/kmol]
//! array of polynomial coefficients describing enthalpy change [J/kmol] containing
//! 1st-order, 2nd-order, 3rd-order, and 4th-order coefficients as a function
//! of coverage
vector_fp enthalpy_coeffs;
//! array of polynomial coefficients describing entropy change containing 1st-order, 2nd-order,
//! 3rd-order, and 4th-order coefficients as a function of coverage [J/kmol/K]
//! array of polynomial coefficients describing entropy change [J/kmol/K]
//! containing 1st-order, 2nd-order, 3rd-order, and 4th-order coefficients as
//! a function of coverage
vector_fp entropy_coeffs;
};

//! Set of parameters modifying SurfPhase enthalpy and entropy based on fractional surface coverages
//! using a piecewise linear model.
//! 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 species whose thermodynamics are calculated
//! @param j_ index of a species whose coverage affects thermodynamics of the target species
//! @param enthalpy_params_ array of three parameters to calculate coverage-dependent enthalpy:
//! slope of enthalpy change in the first region [J/kmol], slope of
//! enthalpy change in the second region [J/kmol], and coverage
//! dividing first and second region [dimensionless]
//! @param entropy_params_ array of three parameters to calculate coverage-dependent entropy:
//! slope of entropy change in the first region [J/kmol/K], slope of
//! entropy change in the second region [J/kmol/K], and coverage
//! dividing first and second region [dimensionless]
//! @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 species whose thermodynamics are calculated
//! index of a target species whose thermodynamics are calculated
size_t k;
//! index of a species whose coverage affects thermodynamics of the target species
//! index of a species whose coverage affects thermodynamics of a target species
size_t j;
//! array of three parameters to calculate coverage-dependent enthalpy: slope of enthalpy change
//! in the first region [J/kmol], slope of enthalpy change in the second region [J/kmol],
//! and coverage dividing first and second region [dimensionless]
//! 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: slope of entropy change
//! in the first region [J/kmol/K], slope of entropy change in the second region [J/kmol/K],
//! and coverage dividing first and second region [dimensionless]
//! 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 fractional surface coverages
//! using a interpolative model.
//! 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.
struct InterpolativeDependency
{
//! Constructor
//! @param k_ index of a species whose thermodynamics are calculated
//! @param j_ index of a species whose coverage affects thermodynamics of the target species
//! @param enthalpy_map_ map of <coverage, enthalpy> as a key-value pair where coverage
//! is [dimensionless] and enthalpy has [J/kmol] unit
//! @param entropy_map_ map of <coverage, entropy> as a key-value pair where coverage
//! is [dimensionless] and entropy has [J/kmol/K] unit
//! @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_map_ map of <coverage, enthalpy> as a key-value pair of
//! coverage [dimensionless] and enthalpy [J/kmol]
//! @param entropy_map_ map of <coverage, entropy> as a key-value pair of
//! coverage [dimensionless] and entropy [J/kmol/K]
InterpolativeDependency(size_t k_, size_t j_,
std::map<double, double> enthalpy_map_,
std::map<double, double> entropy_map_):
k(k_), j(j_),
enthalpy_map(enthalpy_map_),
entropy_map(entropy_map_){}
InterpolativeDependency() {}
//! index of a species whose thermodynamics are calculated
//! index of a target species whose thermodynamics are calculated
size_t k;
//! index of a species whose coverage affects thermodynamics of the target species
//! index of a species whose coverage affects thermodynamics of a target species
size_t j;
//! map of coverage-enthalpy pairs for coverage-dependent enthalpy interpolation
std::map<double, double> enthalpy_map;
//! map of coverage-entropy pairs for coverage-dependent entropy interpolation
std::map<double, double> entropy_map;
};

//! Set of parameters modifying SurfPhase heat capacity based on fractional surface coverages
//! Set of parameters modifying SurfPhase heat capacity based on surface coverages
//! using a quadratic model.
struct HeatCapacityDependency
{
//! Constructor
//! @param k_ index of a species whose thermodynamics are calculated
//! @param j_ index of a species whose coverage affects thermodynamics of the target species
//! @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 cpcov_a_ log model coefficient a [J/kmol/K]
//! @param cpcov_b_ log model coefficient b [J/kmol/K]
HeatCapacityDependency(size_t k_, size_t j_,
double cpcov_a_, double cpcov_b_):
k(k_), j(j_),
cpcov_a(cpcov_a_), cpcov_b(cpcov_b_) {}
HeatCapacityDependency() {}
//! index of a species whose thermodynamics are calculated
//! index of a target species whose thermodynamics are calculated
size_t k;
//! index of a species whose coverage affects thermodynamics of the target species
//! index of a species whose coverage affects thermodynamics of a target species
size_t j;
double cpcov_a; //! log model coefficient a [J/kmol/K]
double cpcov_b; //! log model coefficient b [J/kmol/K]
Expand All @@ -139,11 +151,11 @@ class CoverageDependentSurfPhase : public SurfPhase
//! Default constructor
CoverageDependentSurfPhase();

//! Construct and initialize a CoverageDependentSurfPhase ThermoPhase object directly
//! from an input file
//! Construct and initialize a CoverageDependentSurfPhase ThermoPhase object
//! directly from an input file
//! @param infile name of the input file
//! @param id name of the phase id in the file. If this is blank, the first phase
//! in the file is used
//! @param id name of the phase id in the file. If this is blank, the first
//! phase in the file is used
explicit CoverageDependentSurfPhase(const std::string& infile,
const std::string& id="");

Expand Down Expand Up @@ -221,9 +233,9 @@ class CoverageDependentSurfPhase : public SurfPhase

//! Set the heat capacity coverage dependece for species
/*!
* heat capacity is sum of ideal surface species heat capacity and coverage-dependent
* heat capacity which is calculated using a function with quadratic dependence on coverages
* and a logarithmic dependence on temperature:
* heat capacity is sum of ideal surface species heat capacity and
* coverage-dependent heat capacity which is calculated using a function with
* quadratic dependence on coverages and a logarithmic dependence on temperature:
* \f[ cp^{cov}_k(\theta) = \sum_j (a_{k,j} ln(T) + b_{k,j}) \theta_j^2 \f]
*
Expand All @@ -238,7 +250,8 @@ class CoverageDependentSurfPhase : public SurfPhase

//! Return the nondimensionalized reference state enthalpy.
/*!
* Nondimensionalized reference state enthalpy is evaluated at T, $P_{ref}$ and $\theta_{ref}$:
* Nondimensionalized reference state enthalpy is evaluated at T, $P_{ref}$ and
* $\theta_{ref}$:
*
* \f[
* h^{ref}_k / RT = h_k(T, P_{ref}, \theta_{ref}) / RT
Expand All @@ -247,7 +260,8 @@ class CoverageDependentSurfPhase : public SurfPhase
virtual void getEnthalpy_RT_ref(double* hrt) const;
//! Return the nondimensionalized reference state entropy.
/*!
* Nondimensionalized reference state entropy is evaluated at T, P_{ref} and $\theta_{ref}$:
* Nondimensionalized reference state entropy is evaluated at T, P_{ref} and
* $\theta_{ref}$:
*
* \f[
* s^{ref}_k / R = s_k(T, P_{ref}, \theta_\text{ref}) / R
Expand All @@ -256,7 +270,8 @@ class CoverageDependentSurfPhase : public SurfPhase
virtual void getEntropy_R_ref(double* sr) const;
//! Return the nondimensionalized reference state cp.
/*!
* Nondimensionalized reference state cp is evaluated at T, P_{ref} and $\theta_{ref}$:
* Nondimensionalized reference state cp is evaluated at T, P_{ref} and
* $\theta_{ref}$:
*
* \f[
* cp^{ref}_k / R = cp_k(T, P_{ref}, \theta_\text{ref}) / R
Expand Down Expand Up @@ -288,8 +303,9 @@ class CoverageDependentSurfPhase : public SurfPhase
* Nondimensionalized standard state entropy is evaluated at T, P and $\theta$:
*
* \f[
* s^o_k / R = (s^{ref}_k + s^{cov}_k(T, P, \theta)) / R - ln(1 / \theta_{ref})
* + \int_{T_{ref}}^{T} cp^{cov}_k(T, P, \theta) / T dT / R
* s^o_k / R = (s^{ref}_k + s^{cov}_k(T, P, \theta))
* / R - ln(1 / \theta_{ref})
* + \int_{T_{ref}}^{T} cp^{cov}_k(T, P, \theta) / T dT / R
* \f]
*/
virtual void getEntropy_R(double* sr) const;
Expand Down
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