air_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-FileCopyrightText: Copyright © DuMux Project contributors, see AUTHORS.md in root folder
// SPDX-License-Identifier: GPL-3.0-or-later
//
#ifndef DUMUX_BINARY_COEFF_AIR_MESITYLENE_HH
#define DUMUX_BINARY_COEFF_AIR_MESITYLENE_HH
 
#include <dumux/material/components/air.hh>
#include <dumux/material/components/mesitylene.hh>
 
namespace Dumux::BinaryCoeff {
 
class Air_Mesitylene
{
public:
    template <class Scalar>
    static Scalar henry(Scalar temperature)
    { DUNE_THROW(Dune::NotImplemented,
                 "Henry coefficient of air in mesitylene");
    }
 
    template <class Scalar>
    static Scalar gasDiffCoeff(Scalar temperature, Scalar pressure)
    {
        using Air = Dumux::Components::Air<Scalar>;
        using Mesitylene = Dumux::Components::Mesitylene<Scalar>;
 
        using std::min;
        using std::max;
        temperature = max(temperature, 1e-9); // regularization
        temperature = min(temperature, 500.0); // regularization
        pressure = max(pressure, 0.0); // regularization
        pressure = min(pressure, 1e8); // regularization
 
        using std::pow;
        using std::sqrt;
        using std::exp;
        using Dune::power;
        const Scalar M_m = 1e3*Mesitylene::molarMass(); // [g/mol] molecular weight of mesitylene
        const Scalar M_a = 1e3*Air::molarMass(); // [g/mol] molecular weight of air
        const Scalar Tb_m = 437.9;        // [K] boiling temperature of mesitylene
        const Scalar sigma_a = 3.711;     // charact. length of air
        const Scalar T_scal_a = 78.6;     // [K] (molec. energy of attraction/Boltzmann constant)
        const Scalar V_B_m = 162.6;       // [cm^3/mol] LeBas molal volume of mesitylene
 
        using std::cbrt;
        const Scalar sigma_m = 1.18*cbrt(V_B_m);     // charact. length of mesitylene
        const Scalar sigma_am = 0.5*(sigma_a + sigma_m);
        const Scalar T_scal_m = 1.15*Tb_m;
        const Scalar T_scal_am = sqrt(T_scal_a*T_scal_m);
 
        Scalar T_star = temperature/T_scal_am;
        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_a + 1.0/M_m);
        const Scalar Mr = (M_a + M_m)/(M_a*M_m);
        const Scalar D_am = (B_*sqrt(temperature*temperature*temperature*Mr))
                           /(1e-5*pressure*power(sigma_am, 2) * Omega); // [cm^2/s]
 
        return 1e-4*D_am; // [m^2/s]
    }
 
    template <class Scalar>
    static Scalar liquidDiffCoeff(Scalar temperature, Scalar pressure)
    {
        return 1e-9;
    }
};
 
} // end namespace Dumux::BinaryCoeff
 
#endif