CubicEOS.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 <functional>
#include <memory>
#include <string>
#include <tuple>
#include <vector>
 
// Reaktoro includes
#include <Reaktoro/Common/ChemicalScalar.hpp>
#include <Reaktoro/Common/ChemicalVector.hpp>
#include <Reaktoro/Common/Index.hpp>
#include <Reaktoro/Common/TableUtils.hpp>
#include <Reaktoro/Common/ThermoScalar.hpp>
#include <Reaktoro/Common/ThermoVector.hpp>
#include <Reaktoro/Math/Matrix.hpp>
#include <Reaktoro/Thermodynamics/EOS/PhaseIdentification.hpp>
 
namespace Reaktoro {
 
class CubicEOS
{
public:
    enum Model
    {
        VanDerWaals, RedlichKwong, SoaveRedlichKwong, PengRobinson,
    };
 
    struct InteractionParamsResult
    {
        MatrixXd k;
 
        MatrixXd kT;
 
        MatrixXd kTT;
    };
 
    using InteractionParamsFunction =
        std::function<InteractionParamsResult(const double&)>;
 
    struct Params
    {
        Model model = PengRobinson;
 
        PhaseIdentificationMethod phase_identification_method = PhaseIdentificationMethod::None;
 
        InteractionParamsFunction binary_interaction_values;
    };
 
    struct Result
    {
        Result();
 
        explicit Result(unsigned nspecies);
 
        ChemicalScalar molar_volume;
 
        ChemicalScalar residual_molar_gibbs_energy;
 
        ChemicalScalar residual_molar_enthalpy;
 
        ChemicalScalar residual_molar_heat_capacity_cp;
 
        ChemicalScalar residual_molar_heat_capacity_cv;
 
        ChemicalVector partial_molar_volumes;
 
        ChemicalVector residual_partial_molar_gibbs_energies;
 
        ChemicalVector residual_partial_molar_enthalpies;
 
        ChemicalVector ln_fugacity_coefficients;
    };
 
    explicit CubicEOS(unsigned nspecies, Params params);
 
    CubicEOS(const CubicEOS& other);
 
    virtual ~CubicEOS();
 
    auto operator=(CubicEOS other) -> CubicEOS&;
 
    auto numSpecies() const -> unsigned;
 
    auto setModel(Model model) -> void;
 
    auto setPhaseAsLiquid() -> void;
 
    auto setPhaseAsVapor() -> void;
 
    auto setCriticalTemperatures(const std::vector<double>& values) -> void;
 
    auto setCriticalPressures(const std::vector<double>& values) -> void;
 
    auto setAcentricFactors(const std::vector<double>& values) -> void;
 
    auto setInteractionParamsFunction(const InteractionParamsFunction& func) -> void;
 
    auto operator()(const ThermoScalar& T, const ThermoScalar& P, const ChemicalVector& x) -> Result;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro