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H2O_Mesitylene.hpp
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27 #ifndef OPM_BINARY_COEFF_H2O_MESITYLENE_HPP
28 #define OPM_BINARY_COEFF_H2O_MESITYLENE_HPP
29 
32 
33 namespace Opm
34 {
35 namespace BinaryCoeff
36 {
37 
42 {
43 public:
51  template <class Evaluation>
52  static Evaluation henry(const Evaluation& /*temperature*/)
53  {
54  // after Sanders
55  double sanderH = 1.7e-1; // [M/atm]
56  //conversion to our Henry definition
57  double opmH = sanderH / 101.325; // has now [(mol/m^3)/Pa]
58  opmH *= 18.02e-6; // multiplied by molar volume of reference phase = water
59  return 1.0/opmH; // [Pa]
60  }
61 
66  template <class Evaluation>
67  static Evaluation gasDiffCoeff(Evaluation temperature, Evaluation pressure)
68  {
69  typedef H2O<double> H2O;
71 
72  temperature = max(temperature, 1e-9); // regularization
73  temperature = min(temperature, 500.0); // regularization
74  pressure = max(pressure, 0.0); // regularization
75  pressure = min(pressure, 1e8); // regularization
76 
77  const double M_m = 1e3*Mesitylene::molarMass(); // [g/mol] molecular weight of mesitylene
78  const double M_w = 1e3*H2O::molarMass(); // [g/mol] molecular weight of water
79  const double Tb_m = 437.9; // [K] boiling temperature of mesitylen
80  const double Tb_w = 373.15; // [K] boiling temperature of water (at p_atm)
81  const double V_B_w = 18.0; // [cm^3/mol] LeBas molal volume of water
82  const double sigma_w = 1.18*std::pow(V_B_w, 0.333); // charact. length of air
83  const double T_scal_w = 1.15*Tb_w; // [K] (molec. energy of attraction/Boltzmann constant)
84  const double V_B_m = 162.6; // [cm^3/mol] LeBas molal volume of mesitylen
85  const double sigma_m = 1.18*std::pow(V_B_m, 0.333); // charact. length of mesitylen
86  const double sigma_wm = 0.5*(sigma_w + sigma_m);
87  const double T_scal_m = 1.15*Tb_m;
88  const double T_scal_wm = std::sqrt(T_scal_w*T_scal_m);
89 
90  const Evaluation T_star = max(temperature/T_scal_wm, 1e-5);
91 
92  const Evaluation& Omega = 1.06036/pow(T_star,0.1561) + 0.193/exp(T_star*0.47635)
93  + 1.03587/exp(T_star*1.52996) + 1.76474/exp(T_star*3.89411);
94  const double B_ = 0.00217 - 0.0005*std::sqrt(1.0/M_w + 1.0/M_m);
95  const double Mr = (M_w + M_m)/(M_w*M_m);
96  const Evaluation D_wm = (B_*pow(temperature,1.6)*std::sqrt(Mr))
97  /(1e-5*pressure*std::pow(sigma_wm, 2.0)*Omega); // [cm^2/s]
98 
99  return D_wm*1e-4; // [m^2/s]
100  }
101 
105  template <class Evaluation>
106  static Evaluation liquidDiffCoeff(const Evaluation& /*temperature*/, const Evaluation& /*pressure*/)
107  {
108  // This is just an order of magnitude estimate. Please improve!
109  return 1e-9;
110  }
111 };
112 
113 } // namespace BinaryCoeff
114 } // namespace Opm
115 
116 #endif
Material properties of pure water .
Component for Mesitylene.
Binary coefficients for water and mesitylene.
Definition: H2O_Mesitylene.hpp:42
static Evaluation henry(const Evaluation &)
Henry coefficent for mesitylene in liquid water.
Definition: H2O_Mesitylene.hpp:52
static Evaluation gasDiffCoeff(Evaluation temperature, Evaluation pressure)
Binary diffusion coefficent [m^2/s] for molecular water and mesitylene.
Definition: H2O_Mesitylene.hpp:67
static Evaluation liquidDiffCoeff(const Evaluation &, const Evaluation &)
Diffusion coefficent [m^2/s] for mesitylene in liquid water.
Definition: H2O_Mesitylene.hpp:106
Material properties of pure water .
Definition: H2O.hpp:62
static const Scalar molarMass()
The molar mass in of water.
Definition: H2O.hpp:80
Component for Mesitylene.
Definition: Mesitylene.hpp:45
static Scalar molarMass()
The molar mass in of mesitylene.
Definition: Mesitylene.hpp:58