h2o_mesitylene.hh

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// -*- mode: C++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*-
// vi: set et ts=4 sw=4 sts=4:
//
// SPDX-FileCopyrightInfo: Copyright © DuMux Project contributors, see AUTHORS.md in root folder
// SPDX-License-Identifier: GPL-3.0-or-later
//
#ifndef DUMUX_BINARY_COEFF_H2O_MESITYLENE_HH
#define DUMUX_BINARY_COEFF_H2O_MESITYLENE_HH
 
#include <algorithm>
 
#include <dune/common/math.hh>
 
#include <dumux/material/components/h2o.hh>
#include <dumux/material/components/mesitylene.hh>
 
namespace Dumux::BinaryCoeff {
 
class H2O_Mesitylene
{
public:
    template <class Scalar>
    static Scalar henry(Scalar temperature)
    {
        // after Sanders
        constexpr Scalar sanderH = 1.7e-1; // [M/atm]
        //conversion to our Henry definition
        Scalar dumuxH = sanderH / 101.325; // has now [(mol/m^3)/Pa]
        dumuxH *= 18.02e-6; // multiplied by molar volume of reference phase = water
        return 1.0/dumuxH; // [Pa]
    }
 
    template <class Scalar>
    static Scalar gasDiffCoeff(Scalar temperature, Scalar pressure)
    {
        using H2O = Dumux::Components::H2O<Scalar>;
        using Mesitylene = Dumux::Components::Mesitylene<Scalar>;
 
        using std::clamp;
        temperature = clamp(temperature, 1e-9, 500.0); // regularization
        pressure = clamp(pressure, 0.0, 1e8); // regularization
 
        using std::sqrt;
        using std::pow;
        using Dune::power;
        using std::exp;
        constexpr Scalar M_m = 1e3*Mesitylene::molarMass(); // [g/mol] molecular weight of mesitylene
        constexpr Scalar M_w = 1e3*H2O::molarMass(); // [g/mol] molecular weight of water
        constexpr Scalar Tb_m = 437.9;        // [K] boiling temperature of mesitylen
        constexpr Scalar Tb_w = 373.15;       // [K] boiling temperature of water (at p_atm)
        constexpr Scalar V_B_w = 18.0;                // [cm^3/mol] LeBas molal volume of water
 
        using std::cbrt;
        const Scalar sigma_w = 1.18*cbrt(V_B_w);     // charact. length of air
        constexpr Scalar T_scal_w = 1.15*Tb_w;     // [K] (molec. energy of attraction/Boltzmann constant)
        constexpr Scalar V_B_m = 162.6;       // [cm^3/mol] LeBas molal volume of mesitylen
        const Scalar sigma_m = 1.18*cbrt(V_B_m);     // charact. length of mesitylen
        const Scalar sigma_wm = 0.5*(sigma_w + sigma_m);
        constexpr Scalar T_scal_m = 1.15*Tb_m;
        const Scalar T_scal_wm = sqrt(T_scal_w*T_scal_m);
 
        using std::max;
        Scalar T_star = temperature/T_scal_wm;
        T_star = max(T_star, 1e-5); // regularization
 
        const Scalar Omega = 1.06036/pow(T_star,0.1561) + 0.193/exp(T_star*0.47635)
            + 1.03587/exp(T_star*1.52996) + 1.76474/exp(T_star*3.89411);
        const Scalar B_ = 0.00217 - 0.0005*sqrt(1.0/M_w + 1.0/M_m);
        const Scalar Mr = (M_w + M_m)/(M_w*M_m);
        const Scalar D_wm = (B_*pow(temperature, 1.6)*sqrt(Mr))
                            /(1e-5*pressure*power(sigma_wm, 2)*Omega); // [cm^2/s]
 
        return D_wm*1e-4;   //  [m^2/s]
    }
 
    template <class Scalar>
    static Scalar liquidDiffCoeff(Scalar temperature, Scalar pressure)
    {
        return 1.e-9;
    }
};
 
} // end namespace Dumux::BinaryCoeff
 
#endif