StandardThermoModelHollandPowell.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/StandardThermoModel.hpp>
 
namespace Reaktoro {
 
struct StandardThermoModelParamsHollandPowell
{
    real Gf;
 
    real Hf;
 
    real Sr;
 
    real Vr;
 
    real a;
 
    real b;
 
    real c;
 
    real d;
 
    real alpha0;
 
    real kappa0;
 
    real kappa0p;
 
    real kappa0pp;
 
    real numatoms;
 
    real Tmax;
 
    // TODO: The following data, although provided in SUPCRTBL for some
    // minerals, is from HP98, and not HP11, and thus not actually used. Decide
    // to remove this.
 
    // /// The critical temperature of the mineral at 1 bar (in K).
    // real Tcr;
 
    // /// The entropy of disordering of the mineral at the critical temperature above (in J/(mol·K)).
    // real Smax;
 
    // /// The volume of disordering of the mineral at the critical temperature above (in m³/mol).
    // real Vmax;
};
 
auto StandardThermoModelHollandPowell(const StandardThermoModelParamsHollandPowell& params) -> StandardThermoModel;
 
} // namespace Reaktoro