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Mesitylene.hpp
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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 This file is part of the Open Porous Media project (OPM).
5
6 OPM is free software: you can redistribute it and/or modify
7 it under the terms of the GNU General Public License as published by
8 the Free Software Foundation, either version 2 of the License, or
9 (at your option) any later version.
10
11 OPM is distributed in the hope that it will be useful,
12 but WITHOUT ANY WARRANTY; without even the implied warranty of
13 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 GNU General Public License for more details.
15
16 You should have received a copy of the GNU General Public License
17 along with OPM. If not, see <http://www.gnu.org/licenses/>.
18
19 Consult the COPYING file in the top-level source directory of this
20 module for the precise wording of the license and the list of
21 copyright holders.
22*/
27#ifndef OPM_MESITYLENE_HPP
28#define OPM_MESITYLENE_HPP
29
33
35
36#include <string_view>
37
38namespace Opm {
45template <class Scalar>
46class Mesitylene : public Component<Scalar, Mesitylene<Scalar> >
47{
49
50public:
54 static std::string_view name()
55 { return "mesitylene"; }
56
60 static Scalar molarMass()
61 { return 0.120; }
62
66 static Scalar criticalTemperature()
67 { return 637.3; }
68
72 static Scalar criticalPressure()
73 { return 31.3e5; }
74
78 static Scalar boilingTemperature()
79 { return 437.9; }
80
84 static Scalar tripleTemperature()
85 { throw std::runtime_error("Not implemented: tripleTemperature for mesitylene"); }
86
90 static Scalar triplePressure()
91 { throw std::runtime_error("Not implemented: triplePressure for mesitylene"); }
92
100 template <class Evaluation>
101 static Evaluation vaporPressure(const Evaluation& temperature)
102 {
103 const Scalar A = 7.07638;
104 const Scalar B = 1571.005;
105 const Scalar C = 209.728;
106
107 const Evaluation& T = temperature - 273.15;
108
109 return 100 * 1.334 * pow(10.0, A - (B / (T + C)));
110 }
111
112
119 template <class Evaluation>
120 static Evaluation liquidEnthalpy(const Evaluation& temperature, const Evaluation& pressure)
121 {
122 // Gauss quadrature rule:
123 // Interval: [0K; temperature (K)]
124 // Gauss-Legendre-Integration with variable transformation:
125 // \int_a^b f(T) dT \approx (b-a)/2 \sum_i=1^n \alpha_i f( (b-a)/2 x_i + (a+b)/2 )
126 // with: n=2, legendre -> x_i = +/- \sqrt(1/3), \apha_i=1
127 // here: a=0, b=actual temperature in Kelvin
128 // \leadsto h(T) = \int_0^T c_p(T) dT
129 // \approx 0.5 T * (cp( (0.5-0.5*\sqrt(1/3)) T) + cp((0.5+0.5*\sqrt(1/3)) T))
130 // = 0.5 T * (cp(0.2113 T) + cp(0.7887 T) )
131
132 // enthalpy may have arbitrary reference state, but the empirical/fitted heatCapacity function needs Kelvin as input
133 return 0.5*temperature*(liquidHeatCapacity(Evaluation(0.2113*temperature), pressure)
134 + liquidHeatCapacity(Evaluation(0.7887*temperature), pressure));
135 }
136
145 template <class Evaluation>
146 static Evaluation heatVap(const Evaluation& temperature, const Evaluation& /*pressure*/)
147 {
148 Evaluation T = min(temperature, criticalTemperature()); // regularization
149 T = max(T, 0.0); // regularization
150
151 const Scalar T_crit = criticalTemperature();
152 const Scalar Tr1 = boilingTemperature()/criticalTemperature();
153 const Scalar p_crit = criticalPressure();
154
155 // Chen method, eq. 7-11.4 (at boiling)
156 const Scalar DH_v_boil =
157 Consts::R * T_crit * Tr1
158 * (3.978 * Tr1 - 3.958 + 1.555*std::log(p_crit * 1e-5 /*Pa->bar*/ ) )
159 / (1.07 - Tr1); /* [J/mol] */
160
161 /* Variation with temp according to Watson relation eq 7-12.1*/
162 const Evaluation& Tr2 = T/criticalTemperature();
163 const Scalar n = 0.375;
164 const Evaluation& DH_vap = DH_v_boil * pow(((1.0 - Tr2)/(1.0 - Tr1)), n);
165
166 return (DH_vap/molarMass()); // we need [J/kg]
167 }
168
169
179 template <class Evaluation>
180 static Evaluation gasEnthalpy(const Evaluation& temperature, const Evaluation& pressure)
181 {
182 return liquidEnthalpy(temperature,pressure) + heatVap(temperature, pressure);
183 }
184
191 template <class Evaluation>
192 static Evaluation gasDensity(const Evaluation& temperature, const Evaluation& pressure)
193 { return IdealGas<Scalar>::density(Evaluation(molarMass()), temperature, pressure); }
194
201 template <class Evaluation>
202 static Evaluation liquidDensity(const Evaluation& temperature, const Evaluation& /*pressure*/)
203 { return molarLiquidDensity_(temperature)*molarMass(); }
204
208 static bool gasIsCompressible()
209 { return true; }
210
214 static bool gasIsIdeal()
215 { return true; }
216
221 { return false; }
222
230 template <class Evaluation>
231 static Evaluation gasViscosity(Evaluation temperature, const Evaluation& /*pressure*/, bool /*regularize*/=true)
232 {
233 temperature = min(temperature, 500.0); // regularization
234 temperature = max(temperature, 250.0);
235
236 // reduced temperature
237 const Evaluation& Tr = temperature/criticalTemperature();
238
239 Scalar Fp0 = 1.0;
240 Scalar xi = 0.00474;
241 const Evaluation& eta_xi =
242 Fp0*(0.807*pow(Tr,0.618)
243 - 0.357*exp(-0.449*Tr)
244 + 0.34*exp(-4.058*Tr)
245 + 0.018);
246
247 return eta_xi/xi/1e7; // [Pa s]
248 }
249
256 template <class Evaluation>
257 static Evaluation liquidViscosity(Evaluation temperature, const Evaluation& /*pressure*/)
258 {
259 temperature = min(temperature, 500.0); // regularization
260 temperature = max(temperature, 250.0);
261
262 const Scalar A = -6.749;
263 const Scalar B = 2010.0;
264
265 return exp(A + B/temperature)*1e-3; // [Pa s]
266 }
267
277 template <class Evaluation>
278 static Evaluation liquidHeatCapacity(const Evaluation& temperature,
279 const Evaluation& /*pressure*/)
280 {
281 /* according Reid et al. : Missenard group contrib. method (s. example 5-8) */
282 /* Mesitylen: C9H12 : 3* CH3 ; 1* C6H5 (phenyl-ring) ; -2* H (this was to much!) */
283 /* linear interpolation between table values [J/(mol K)]*/
284 Evaluation H, CH3, C6H5;
285 if(temperature<298.) {
286 // extrapolation for temperature < 273K
287 H = 13.4 + 1.2*(temperature-273.0)/25.; // 13.4 + 1.2 = 14.6 = H(T=298K) i.e. interpolation of table values 273<T<298
288 CH3 = 40.0 + 1.6*(temperature-273.0)/25.; // 40 + 1.6 = 41.6 = CH3(T=298K)
289 C6H5 = 113.0 + 4.2*(temperature-273.0)/25.; // 113 + 4.2 =117.2 = C6H5(T=298K)
290 }
291 else if((temperature>=298.0)&&(temperature<323.)){ // i.e. interpolation of table values 298<T<323
292 H = 14.6 + 0.9*(temperature-298.0)/25.;
293 CH3 = 41.6 + 1.9*(temperature-298.0)/25.;
294 C6H5 = 117.2 + 6.2*(temperature-298.0)/25.;
295 }
296 else if((temperature>=323.0)&&(temperature<348.)){// i.e. interpolation of table values 323<T<348
297 H = 15.5 + 1.2*(temperature-323.0)/25.;
298 CH3 = 43.5 + 2.3*(temperature-323.0)/25.;
299 C6H5 = 123.4 + 6.3*(temperature-323.0)/25.;
300 }
301 else {
302 assert(temperature>=348.0);
303
304 // extrapolation for temperature > 373K
305 H = 16.7+2.1*(temperature-348.0)/25.; // probably leads to underestimates
306 CH3 = 45.8+2.5*(temperature-348.0)/25.;
307 C6H5 = 129.7+6.3*(temperature-348.0)/25.;
308 }
309
310 return (C6H5 + 3*CH3 - 2*H)/molarMass(); // J/(mol K) -> J/(kg K)
311 }
312
313protected:
322 template <class Evaluation>
323 static Evaluation molarLiquidDensity_(Evaluation temperature)
324 {
325 temperature = min(temperature, 500.0); // regularization
326 temperature = max(temperature, 250.0);
327
328 const Scalar Z_RA = 0.2556; // from equation
329 const Evaluation& expo = 1.0 + pow(1.0 - temperature/criticalTemperature(), 2.0/7.0);
330 const Evaluation& V = Consts::R*criticalTemperature()/criticalPressure()*pow(Z_RA, expo); // liquid molar volume [cm^3/mol]
331
332 return 1.0/V; // molar density [mol/m^3]
333 }
334
335};
336
337} // namespace Opm
338
339#endif
Abstract base class of a pure chemical species.
A central place for various physical constants occuring in some equations.
Relations valid for an ideal gas.
A traits class which provides basic mathematical functions for arbitrary scalar floating point values...
Abstract base class of a pure chemical species.
Definition Component.hpp:44
A central place for various physical constants occuring in some equations.
Definition Constants.hpp:41
static const Scalar R
The ideal gas constant [J/(mol K)].
Definition Constants.hpp:45
static Evaluation density(const Evaluation &avgMolarMass, const Evaluation &temperature, const Evaluation &pressure)
The density of the gas in , depending on pressure, temperature and average molar mass of the gas.
Definition IdealGas.hpp:48
Component for Mesitylene.
Definition Mesitylene.hpp:47
static bool liquidIsCompressible()
Returns true iff the liquid phase is assumed to be compressible.
Definition Mesitylene.hpp:220
static Evaluation liquidHeatCapacity(const Evaluation &temperature, const Evaluation &)
Specific heat cap of liquid mesitylene .
Definition Mesitylene.hpp:278
static Scalar triplePressure()
Returns the pressure at mesitylene's triple point.
Definition Mesitylene.hpp:90
static Evaluation vaporPressure(const Evaluation &temperature)
The saturation vapor pressure in of pure mesitylene at a given temperature according to Antoine afte...
Definition Mesitylene.hpp:101
static Evaluation liquidEnthalpy(const Evaluation &temperature, const Evaluation &pressure)
Specific enthalpy of liquid mesitylene .
Definition Mesitylene.hpp:120
static Scalar molarMass()
The molar mass in of mesitylene.
Definition Mesitylene.hpp:60
static Scalar criticalTemperature()
Returns the critical temperature of mesitylene.
Definition Mesitylene.hpp:66
static Evaluation gasDensity(const Evaluation &temperature, const Evaluation &pressure)
The density of pure mesitylene vapor at a given pressure and temperature .
Definition Mesitylene.hpp:192
static Evaluation heatVap(const Evaluation &temperature, const Evaluation &)
Latent heat of vaporization for mesitylene .
Definition Mesitylene.hpp:146
static bool gasIsIdeal()
Returns true iff the gas phase is assumed to be ideal.
Definition Mesitylene.hpp:214
static Evaluation gasEnthalpy(const Evaluation &temperature, const Evaluation &pressure)
Specific enthalpy of mesitylene vapor .
Definition Mesitylene.hpp:180
static Scalar tripleTemperature()
Returns the temperature at mesitylene's triple point.
Definition Mesitylene.hpp:84
static bool gasIsCompressible()
Returns true iff the gas phase is assumed to be compressible.
Definition Mesitylene.hpp:208
static Evaluation liquidDensity(const Evaluation &temperature, const Evaluation &)
The density of pure mesitylene at a given pressure and temperature .
Definition Mesitylene.hpp:202
static Evaluation liquidViscosity(Evaluation temperature, const Evaluation &)
The dynamic viscosity of pure mesitylene.
Definition Mesitylene.hpp:257
static Evaluation molarLiquidDensity_(Evaluation temperature)
The molar density of pure mesitylene at a given pressure and temperature .
Definition Mesitylene.hpp:323
static Scalar boilingTemperature()
Returns the temperature at mesitylene's boiling point (1 atm).
Definition Mesitylene.hpp:78
static Scalar criticalPressure()
Returns the critical pressure of mesitylene.
Definition Mesitylene.hpp:72
static Evaluation gasViscosity(Evaluation temperature, const Evaluation &, bool=true)
The dynamic viscosity of mesitylene vapor.
Definition Mesitylene.hpp:231
static std::string_view name()
A human readable name for the mesitylene.
Definition Mesitylene.hpp:54
This class implements a small container which holds the transmissibility mulitpliers for all the face...
Definition Exceptions.hpp:30