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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-FileCopyrightInfo: 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 water and mesitylene. | ||
| 11 | */ | ||
| 12 | #ifndef DUMUX_BINARY_COEFF_H2O_MESITYLENE_HH | ||
| 13 | #define DUMUX_BINARY_COEFF_H2O_MESITYLENE_HH | ||
| 14 | |||
| 15 | #include <algorithm> | ||
| 16 | |||
| 17 | #include <dune/common/math.hh> | ||
| 18 | |||
| 19 | #include <dumux/material/components/h2o.hh> | ||
| 20 | #include <dumux/material/components/mesitylene.hh> | ||
| 21 | |||
| 22 | namespace Dumux::BinaryCoeff { | ||
| 23 | |||
| 24 | /*! | ||
| 25 | * \ingroup Binarycoefficients | ||
| 26 | * \brief Binary coefficients for water and mesitylene. | ||
| 27 | */ | ||
| 28 | class H2O_Mesitylene | ||
| 29 | { | ||
| 30 | public: | ||
| 31 | /*! | ||
| 32 | * \brief Henry coefficient \f$\mathrm{[Pa]}\f$ for mesitylene in liquid water. | ||
| 33 | * \param temperature the temperature \f$\mathrm{[K]}\f$ | ||
| 34 | * See: | ||
| 35 | * R. Sander (1999) \cite sander1999 | ||
| 36 | */ | ||
| 37 | template <class Scalar> | ||
| 38 | ✗ | static Scalar henry(Scalar temperature) | |
| 39 | { | ||
| 40 | // after Sanders | ||
| 41 | 2764137 | constexpr Scalar sanderH = 1.7e-1; // [M/atm] | |
| 42 | //conversion to our Henry definition | ||
| 43 | 2764137 | Scalar dumuxH = sanderH / 101.325; // has now [(mol/m^3)/Pa] | |
| 44 | 2764137 | dumuxH *= 18.02e-6; // multiplied by molar volume of reference phase = water | |
| 45 | ✗ | return 1.0/dumuxH; // [Pa] | |
| 46 | } | ||
| 47 | |||
| 48 | /*! | ||
| 49 | * \brief Binary diffusion coefficient \f$\mathrm{[m^2/s]}\f$ for molecular water and mesitylene. | ||
| 50 | * \param temperature the temperature \f$\mathrm{[K]}\f$ | ||
| 51 | * \param pressure the pressure \f$\mathrm{[Pa]}\f$ | ||
| 52 | */ | ||
| 53 | template <class Scalar> | ||
| 54 | 2764139 | static Scalar gasDiffCoeff(Scalar temperature, Scalar pressure) | |
| 55 | { | ||
| 56 | using H2O = Dumux::Components::H2O<Scalar>; | ||
| 57 | using Mesitylene = Dumux::Components::Mesitylene<Scalar>; | ||
| 58 | |||
| 59 | using std::clamp; | ||
| 60 |
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2764139 | temperature = clamp(temperature, 1e-9, 500.0); // regularization |
| 61 |
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2764139 | pressure = clamp(pressure, 0.0, 1e8); // regularization |
| 62 | |||
| 63 | using std::sqrt; | ||
| 64 | using std::pow; | ||
| 65 | using Dune::power; | ||
| 66 | using std::exp; | ||
| 67 | 2764139 | constexpr Scalar M_m = 1e3*Mesitylene::molarMass(); // [g/mol] molecular weight of mesitylene | |
| 68 | 2764139 | constexpr Scalar M_w = 1e3*H2O::molarMass(); // [g/mol] molecular weight of water | |
| 69 | 2764139 | constexpr Scalar Tb_m = 437.9; // [K] boiling temperature of mesitylen | |
| 70 | 2764139 | constexpr Scalar Tb_w = 373.15; // [K] boiling temperature of water (at p_atm) | |
| 71 | 2764139 | constexpr Scalar V_B_w = 18.0; // [cm^3/mol] LeBas molal volume of water | |
| 72 | |||
| 73 | using std::cbrt; | ||
| 74 | 2764139 | const Scalar sigma_w = 1.18*cbrt(V_B_w); // charact. length of air | |
| 75 | 2764139 | constexpr Scalar T_scal_w = 1.15*Tb_w; // [K] (molec. energy of attraction/Boltzmann constant) | |
| 76 | 2764139 | constexpr Scalar V_B_m = 162.6; // [cm^3/mol] LeBas molal volume of mesitylen | |
| 77 | 2764139 | const Scalar sigma_m = 1.18*cbrt(V_B_m); // charact. length of mesitylen | |
| 78 | 2764139 | const Scalar sigma_wm = 0.5*(sigma_w + sigma_m); | |
| 79 | 2764139 | constexpr Scalar T_scal_m = 1.15*Tb_m; | |
| 80 | 2764139 | const Scalar T_scal_wm = sqrt(T_scal_w*T_scal_m); | |
| 81 | |||
| 82 | using std::max; | ||
| 83 | 2764139 | Scalar T_star = temperature/T_scal_wm; | |
| 84 |
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2764139 | T_star = max(T_star, 1e-5); // regularization |
| 85 | |||
| 86 | 5528278 | const Scalar Omega = 1.06036/pow(T_star,0.1561) + 0.193/exp(T_star*0.47635) | |
| 87 | 2764139 | + 1.03587/exp(T_star*1.52996) + 1.76474/exp(T_star*3.89411); | |
| 88 | 2764139 | const Scalar B_ = 0.00217 - 0.0005*sqrt(1.0/M_w + 1.0/M_m); | |
| 89 | 2764139 | const Scalar Mr = (M_w + M_m)/(M_w*M_m); | |
| 90 | 5528278 | const Scalar D_wm = (B_*pow(temperature, 1.6)*sqrt(Mr)) | |
| 91 | 2764139 | /(1e-5*pressure*power(sigma_wm, 2)*Omega); // [cm^2/s] | |
| 92 | |||
| 93 | 2764139 | return D_wm*1e-4; // [m^2/s] | |
| 94 | } | ||
| 95 | |||
| 96 | /*! | ||
| 97 | * \brief Diffusion coefficient \f$\mathrm{[m^2/s]}\f$ for mesitylene in liquid water. | ||
| 98 | * \param temperature the temperature \f$\mathrm{[K]}\f$ | ||
| 99 | * \param pressure the pressure \f$\mathrm{[Pa]}\f$ | ||
| 100 | * | ||
| 101 | * \note Returns just an order of magnitude. | ||
| 102 | */ | ||
| 103 | template <class Scalar> | ||
| 104 | ✗ | static Scalar liquidDiffCoeff(Scalar temperature, Scalar pressure) | |
| 105 | { | ||
| 106 | ✗ | return 1.e-9; | |
| 107 | } | ||
| 108 | }; | ||
| 109 | |||
| 110 | } // end namespace Dumux::BinaryCoeff | ||
| 111 | |||
| 112 | #endif | ||
| 113 |