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|---|---|---|---|
| 1 | // -*- mode: C++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- | ||
| 2 | // vi: set et ts=4 sw=4 sts=4: | ||
| 3 | // | ||
| 4 | // SPDX-FileCopyrightText: Copyright © DuMux Project contributors, see AUTHORS.md in root folder | ||
| 5 | // SPDX-License-Identifier: GPL-3.0-or-later | ||
| 6 | // | ||
| 7 | /*! | ||
| 8 | * \file | ||
| 9 | * \ingroup Binarycoefficients | ||
| 10 | * \brief Binary coefficients for air and mesitylene. | ||
| 11 | */ | ||
| 12 | #ifndef DUMUX_BINARY_COEFF_AIR_MESITYLENE_HH | ||
| 13 | #define DUMUX_BINARY_COEFF_AIR_MESITYLENE_HH | ||
| 14 | |||
| 15 | #include <dumux/material/components/air.hh> | ||
| 16 | #include <dumux/material/components/mesitylene.hh> | ||
| 17 | |||
| 18 | namespace Dumux::BinaryCoeff { | ||
| 19 | |||
| 20 | /*! | ||
| 21 | * \ingroup Binarycoefficients | ||
| 22 | * \brief Binary coefficients for water and mesitylene. | ||
| 23 | */ | ||
| 24 | class Air_Mesitylene | ||
| 25 | { | ||
| 26 | public: | ||
| 27 | /*! | ||
| 28 | * \brief Henry coefficient \f$\mathrm{[Pa]}\f$ for mesitylene in air. | ||
| 29 | * \param temperature the temperature \f$\mathrm{[K]}\f$ | ||
| 30 | */ | ||
| 31 | template <class Scalar> | ||
| 32 | static Scalar henry(Scalar temperature) | ||
| 33 | { DUNE_THROW(Dune::NotImplemented, | ||
| 34 | "Henry coefficient of air in mesitylene"); | ||
| 35 | } | ||
| 36 | |||
| 37 | /*! | ||
| 38 | * \brief Binary diffusion coefficient \f$\mathrm{[m^2/s]}\f$ for air and mesitylene. | ||
| 39 | * I used the method according to Wilke and Lee | ||
| 40 | * see W.J. Lyman, W.F. Reehl, D.H. Rosenblatt (1990) \cite lyman1990 <BR> | ||
| 41 | * \param temperature temperature in \f$\mathrm{[K]}\f$ | ||
| 42 | * \param pressure pressure in \f$\mathrm{[Pa]}\f$ | ||
| 43 | * | ||
| 44 | */ | ||
| 45 | template <class Scalar> | ||
| 46 | 1382070 | static Scalar gasDiffCoeff(Scalar temperature, Scalar pressure) | |
| 47 | { | ||
| 48 | using Air = Dumux::Components::Air<Scalar>; | ||
| 49 | using Mesitylene = Dumux::Components::Mesitylene<Scalar>; | ||
| 50 | |||
| 51 | using std::min; | ||
| 52 | using std::max; | ||
| 53 |
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1382070 | temperature = max(temperature, 1e-9); // regularization |
| 54 |
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1382070 | temperature = min(temperature, 500.0); // regularization |
| 55 |
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1382070 | pressure = max(pressure, 0.0); // regularization |
| 56 |
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1382070 | pressure = min(pressure, 1e8); // regularization |
| 57 | |||
| 58 | using std::pow; | ||
| 59 | using std::sqrt; | ||
| 60 | using std::exp; | ||
| 61 | using Dune::power; | ||
| 62 | 1382070 | const Scalar M_m = 1e3*Mesitylene::molarMass(); // [g/mol] molecular weight of mesitylene | |
| 63 | 1382070 | const Scalar M_a = 1e3*Air::molarMass(); // [g/mol] molecular weight of air | |
| 64 | 1382070 | const Scalar Tb_m = 437.9; // [K] boiling temperature of mesitylene | |
| 65 | 1382070 | const Scalar sigma_a = 3.711; // charact. length of air | |
| 66 | 1382070 | const Scalar T_scal_a = 78.6; // [K] (molec. energy of attraction/Boltzmann constant) | |
| 67 | 1382070 | const Scalar V_B_m = 162.6; // [cm^3/mol] LeBas molal volume of mesitylene | |
| 68 | |||
| 69 | using std::cbrt; | ||
| 70 | 1382070 | const Scalar sigma_m = 1.18*cbrt(V_B_m); // charact. length of mesitylene | |
| 71 | 1382070 | const Scalar sigma_am = 0.5*(sigma_a + sigma_m); | |
| 72 | 1382070 | const Scalar T_scal_m = 1.15*Tb_m; | |
| 73 | 1382070 | const Scalar T_scal_am = sqrt(T_scal_a*T_scal_m); | |
| 74 | |||
| 75 | 1382070 | Scalar T_star = temperature/T_scal_am; | |
| 76 |
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1382070 | T_star = max(T_star, 1e-5); // regularization |
| 77 | |||
| 78 | 1382070 | const Scalar Omega = 1.06036/pow(T_star, 0.1561) + 0.193/exp(T_star*0.47635) | |
| 79 | 1382070 | + 1.03587/exp(T_star*1.52996) + 1.76474/exp(T_star*3.89411); | |
| 80 | 1382070 | const Scalar B_ = 0.00217 - 0.0005*sqrt(1.0/M_a + 1.0/M_m); | |
| 81 | 1382070 | const Scalar Mr = (M_a + M_m)/(M_a*M_m); | |
| 82 | 1382070 | const Scalar D_am = (B_*sqrt(temperature*temperature*temperature*Mr)) | |
| 83 | 1382070 | /(1e-5*pressure*power(sigma_am, 2) * Omega); // [cm^2/s] | |
| 84 | |||
| 85 | 1382070 | return 1e-4*D_am; // [m^2/s] | |
| 86 | } | ||
| 87 | |||
| 88 | /*! | ||
| 89 | * \brief Diffusion coefficient \f$\mathrm{[m^2/s]}\f$ for air and mesitylene in liquid water. | ||
| 90 | * \param temperature temperature in \f$\mathrm{[K]}\f$ | ||
| 91 | * \param pressure pressure in \f$\mathrm{[Pa]}\f$ | ||
| 92 | * | ||
| 93 | * \note Returns just an order of magnitude. | ||
| 94 | */ | ||
| 95 | template <class Scalar> | ||
| 96 | static Scalar liquidDiffCoeff(Scalar temperature, Scalar pressure) | ||
| 97 | { | ||
| 98 | return 1e-9; | ||
| 99 | } | ||
| 100 | }; | ||
| 101 | |||
| 102 | } // end namespace Dumux::BinaryCoeff | ||
| 103 | |||
| 104 | #endif | ||
| 105 |