AqueousMixture.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright © 2014-2024 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/Common/Matrix.hpp>
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/SpeciesList.hpp>
 
namespace Reaktoro {
 
struct AqueousMixtureState
{
    real T;
 
    real P;
 
    real rho;
 
    real epsilon;
 
    real Ie;
 
    real Is;
 
    ArrayXr m;
 
    ArrayXr ms;
};
 
class AqueousMixture
{
public:
    AqueousMixture();
 
    explicit AqueousMixture(SpeciesList const& species);
 
    auto clone() const -> AqueousMixture;
 
    auto withWaterDensityFn(Fn<real(real,real)> rho) const -> AqueousMixture;
 
    auto withWaterDielectricConstantFn(Fn<real(real,real)> epsilon) const -> AqueousMixture;
 
    auto species(Index idx) const -> Species const&;
 
    auto species() const -> SpeciesList const&;
 
    auto neutral() const -> SpeciesList const&;
 
    auto charged() const -> SpeciesList const&;
 
    auto cations() const -> SpeciesList const&;
 
    auto anions() const -> SpeciesList const&;
 
    auto water() const -> Species const&;
 
    auto indicesNeutral() const -> Indices const&;
 
    auto indicesCharged() const -> Indices const&;
 
    auto indicesCations() const -> Indices const&;
 
    auto indicesAnions() const -> Indices const&;
 
    auto indexWater() const -> Index;
 
    auto charges() const -> ArrayXdConstRef;
 
    auto dissociationMatrix() const -> MatrixXdConstRef;
 
    auto state(real T, real P, ArrayXrConstRef x) const -> AqueousMixtureState;
 
private:
    struct Impl;
 
    SharedPtr<Impl> pimpl;
};
 
} // namespace Reaktoro