AqueousPhase.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 <memory>
#include <string>
#include <vector>
 
// Reaktoro includes
#include <Reaktoro/Core/Phase.hpp>
#include <Reaktoro/Thermodynamics/Activity/AqueousActivityModel.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class AqueousMixture;
class DebyeHuckelParams;
 
class AqueousPhase : public Phase
{
public:
    AqueousPhase();
 
    explicit AqueousPhase(const AqueousMixture& mixture);
 
    auto setInterpolationPoints(const std::vector<double>& temperatures, const std::vector<double>& pressures) -> AqueousPhase&;
 
    auto setChemicalModelIdeal() -> AqueousPhase&;
 
    auto setChemicalModelDebyeHuckel() -> AqueousPhase&;
    auto setChemicalModelDebyeHuckel(const DebyeHuckelParams& params) -> AqueousPhase&;
 
    auto setChemicalModelHKF() -> AqueousPhase&;
 
    auto setChemicalModelPitzerHMW() -> AqueousPhase&;
 
    auto setActivityModel(std::string species, const AqueousActivityModel& activity) -> AqueousPhase&;
 
    auto setActivityModelIdeal(std::string species) -> AqueousPhase&;
 
    auto setActivityModelSetschenow(std::string species, double b) -> AqueousPhase&;
 
    auto setActivityModelDuanSunCO2() -> AqueousPhase&;
 
    auto setActivityModelDrummondCO2() -> AqueousPhase&;
 
    auto setActivityModelRumpfCO2() -> AqueousPhase&;
 
    auto mixture() const -> const AqueousMixture&;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro