PhreeqcWater.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/Real.hpp>
 
namespace Reaktoro {
namespace PhreeqcUtils {
 
struct PhreeqcWaterThermoProps
{
    real rho_0 = {};
 
    real kappa_0 = {};
};
 
struct PhreeqcWaterElectroProps
{
    real eps_r = {};
 
    real DH_A = {};
 
    real DH_B = {};
 
    real DH_Av = {};
 
    real ZBrn = {};
 
    // The Born function d(ln(eps_r))/dP / eps_r * 41.84004, for supcrt calc'n of molal volume
    real QBrn = {};
};
 
struct PhreeqcWaterProps
{
    PhreeqcWaterThermoProps wtp;
 
    PhreeqcWaterElectroProps wep;
};
 
auto waterThermoProps(real T, real P) -> PhreeqcWaterThermoProps;
 
auto waterElectroProps(real T, real P, PhreeqcWaterThermoProps wtp) -> PhreeqcWaterElectroProps;
 
auto waterProps(real T, real P) -> PhreeqcWaterProps;
 
auto waterPropsMemoized(real T, real P) -> PhreeqcWaterProps;
 
auto waterDensityPhreeqc(real T, real P) -> real;
 
auto waterDielectricConstantPhreeqc(real T, real P) -> real;
 
} // namespace PhreeqcUtils
} // namespace Reaktoro