ThermoData.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright (C) 2014-2018 Allan Leal
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library. If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
// C++ includes
#include <vector>
#include <optional>
 
// Reaktoro includes
#include <Reaktoro/Common/ReactionEquation.hpp>
#include <Reaktoro/Math/BilinearInterpolator.hpp>
 
namespace Reaktoro {
 
struct SpeciesThermoInterpolatedProperties
{
    BilinearInterpolator gibbs_energy;
 
    BilinearInterpolator helmholtz_energy;
 
    BilinearInterpolator internal_energy;
 
    BilinearInterpolator enthalpy;
 
    BilinearInterpolator entropy;
 
    BilinearInterpolator volume;
 
    BilinearInterpolator heat_capacity_cp;
 
    BilinearInterpolator heat_capacity_cv;
};
 
struct ReactionThermoInterpolatedProperties : SpeciesThermoInterpolatedProperties
{
    ReactionEquation equation;
 
    BilinearInterpolator lnk;
};
 
struct AqueousSpeciesThermoParamsHKF
{
    double Gf;
 
    double Hf;
 
    double Sr;
 
    double a1;
 
    double a2;
 
    double a3;
 
    double a4;
 
    double c1;
 
    double c2;
 
    double wref;
};
 
struct FluidSpeciesThermoParamsHKF
{
    double Gf;
 
    double Hf;
 
    double Sr;
 
    double a;
 
    double b;
 
    double c;
 
    double Tmax;
};
 
using GaseousSpeciesThermoParamsHKF = FluidSpeciesThermoParamsHKF;
using LiquidSpeciesThermoParamsHKF = FluidSpeciesThermoParamsHKF;
 
struct MineralSpeciesThermoParamsHKF
{
    double Gf;
 
    double Hf;
 
    double Sr;
 
    double Vr;
 
    int nptrans;
 
    std::vector<double> a;
 
    std::vector<double> b;
 
    std::vector<double> c;
 
    std::vector<double> Ttr;
 
    std::vector<double> Htr;
 
    std::vector<double> Vtr;
 
    std::vector<double> dPdTtr;
 
    double Tmax;
};
 
struct SpeciesThermoParamsPhreeqc
{
    struct ReactionParams
    {
        ReactionEquation equation;
 
        double log_k;
 
        double delta_h;
 
        std::vector<double> analytic;
    };
 
    ReactionParams reaction;
};
 
struct SpeciesThermoData
{
    std::optional<SpeciesThermoInterpolatedProperties> properties;
 
    std::optional<ReactionThermoInterpolatedProperties> reaction;
 
    std::optional<SpeciesThermoParamsPhreeqc> phreeqc;
};
 
 
struct AqueousSpeciesThermoData : SpeciesThermoData
{
    std::optional<AqueousSpeciesThermoParamsHKF> hkf;
};
 
struct FluidSpeciesThermoData : SpeciesThermoData
{
    std::optional<FluidSpeciesThermoParamsHKF> hkf;
};
 
using GaseousSpeciesThermoData = FluidSpeciesThermoData;
using LiquidSpeciesThermoData = FluidSpeciesThermoData;
 
struct MineralSpeciesThermoData : SpeciesThermoData
{
    std::optional<MineralSpeciesThermoParamsHKF> hkf;
};
 
} // namespace Reaktoro