AqueousMixture.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
 
// Reaktoro includes
#include <Reaktoro/Thermodynamics/Species/AqueousSpecies.hpp>
#include <Reaktoro/Thermodynamics/Mixtures/GeneralMixture.hpp>
 
namespace Reaktoro {
 
struct AqueousMixtureState : public MixtureState
{
    ThermoScalar rho;
 
    ThermoScalar epsilon;
 
    ChemicalScalar Ie;
 
    ChemicalScalar Is;
 
    ChemicalVector m;
 
    ChemicalVector ms;
};
 
class AqueousMixture : public GeneralMixture<AqueousSpecies>
{
public:
    AqueousMixture();
 
    explicit AqueousMixture(const std::vector<AqueousSpecies>& species);
 
    virtual ~AqueousMixture();
 
    auto setWaterDensity(const ThermoScalarFunction& rho) -> void;
 
    auto setWaterDielectricConstant(const ThermoScalarFunction& epsilon) -> void;
 
    auto setInterpolationPoints(const std::vector<double>& temperatures, const std::vector<double>& pressures) -> void;
 
    auto numNeutralSpecies() const -> unsigned;
 
    auto numChargedSpecies() const -> unsigned;
 
    auto indicesNeutralSpecies() const -> const Indices&;
 
    auto indicesChargedSpecies() const -> const Indices&;
 
    auto indicesCations() const -> const Indices&;
 
    auto indicesAnions() const -> const Indices&;
 
    auto indexWater() const -> Index;
 
    auto indexNeutralSpecies(std::string name) const -> Index;
 
    auto indexNeutralSpeciesAny(const std::vector<std::string>& names) const -> Index;
 
    auto indexChargedSpecies(std::string name) const -> Index;
 
    auto indexChargedSpeciesAny(const std::vector<std::string>& names) const -> Index;
 
    auto indexCation(std::string name) const -> Index;
 
    auto indexAnion(std::string name) const -> Index;
 
    auto namesNeutralSpecies() const -> std::vector<std::string>;
 
    auto namesChargedSpecies() const -> std::vector<std::string>;
 
    auto namesCations() const -> std::vector<std::string>;
 
    auto namesAnions() const -> std::vector<std::string>;
 
    auto chargesChargedSpecies() const -> Vector;
 
    auto chargesCations() const -> Vector;
 
    auto chargesAnions() const -> Vector;
 
    auto dissociationMatrix() const -> MatrixConstRef;
 
    auto molalities(VectorConstRef n) const -> ChemicalVector;
 
    auto stoichiometricMolalities(const ChemicalVector& m) const -> ChemicalVector;
 
    auto effectiveIonicStrength(const ChemicalVector& m) const -> ChemicalScalar;
 
    auto stoichiometricIonicStrength(const ChemicalVector& ms) const -> ChemicalScalar;
 
    auto state(Temperature T, Pressure P, VectorConstRef n) const -> AqueousMixtureState;
 
private:
    Index idx_water;
 
    Indices idx_neutral_species;
 
    Indices idx_charged_species;
 
    Indices idx_cations;
 
    Indices idx_anions;
 
    Matrix dissociation_matrix;
 
    ThermoScalarFunction rho, rho_default;
 
    ThermoScalarFunction epsilon, epsilon_default;
 
    void initializeIndices(const std::vector<AqueousSpecies>& species);
 
    void initializeDissociationMatrix(const std::vector<AqueousSpecies>& species);
};
 
} // namespace Reaktoro