ActivityModelDebyeHuckel.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/Core/ActivityModel.hpp>
 
namespace Reaktoro {
 
struct ActivityModelDebyeHuckelParams
{
    real aiondefault = 0.0;
 
    real biondefault = 0.0;
 
    real bneutraldefault = 0.1;
 
    Map<String, real> aions;
 
    Map<String, real> bions;
 
    Map<String, real> bneutrals;
 
    auto aion(const ChemicalFormula& ion) const -> real;
 
    auto bion(const ChemicalFormula& ion) const -> real;
 
    auto bneutral(const ChemicalFormula& neutral) const -> real;
 
    auto setLimitingLaw() -> void;
 
    auto setKielland() -> void;
 
    auto setWATEQ4F() -> void;
 
    auto setPHREEQC() -> void;
};
 
auto ActivityModelDebyeHuckel() -> ActivityModelGenerator;
 
auto ActivityModelDebyeHuckel(ActivityModelDebyeHuckelParams params) -> ActivityModelGenerator;
 
auto ActivityModelDebyeHuckelLimitingLaw() -> ActivityModelGenerator;
 
auto ActivityModelDebyeHuckelKielland() -> ActivityModelGenerator;
 
auto ActivityModelDebyeHuckelPHREEQC() -> ActivityModelGenerator;
 
auto ActivityModelDebyeHuckelWATEQ4F() -> ActivityModelGenerator;
 
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} // namespace Reaktoro