diff --git a/doc/doxygen/dumux.bib b/doc/doxygen/dumux.bib
index b98d485626718c079c6685e3af7e247baee802d9..ad5f39df176dba77f587472ee2ab69dfb8471530 100644
--- a/doc/doxygen/dumux.bib
+++ b/doc/doxygen/dumux.bib
@@ -2061,3 +2061,18 @@ author = {F. Fichot and F. Duval and N. Trégourès and C. Béchaud and M. Quint
ISSN = {0065-2717},
publisher = {Elsevier}
}
+
+@Article{Shomate1954,
+ author = {Shomate, C. Howard},
+ title = {A Method for Evaluating and Correlating Thermodynamic Data},
+ journal = {The Journal of Physical Chemistry},
+ year = {1954},
+ month = {Apr},
+ day = {01},
+ publisher = {American Chemical Society},
+ volume = {58},
+ number = {4},
+ pages = {368-372},
+ issn = {0022-3654},
+ doi = {10.1021/j150514a018}
+}
diff --git a/dumux/material/components/ch4.hh b/dumux/material/components/ch4.hh
index 7abc961d7d0e2a440cb361855dc801239ee9827a..04293ad72f484dd2dd876ae4601b2ef015d8ec7b 100644
--- a/dumux/material/components/ch4.hh
+++ b/dumux/material/components/ch4.hh
@@ -18,6 +18,7 @@
#include <dumux/material/components/base.hh>
#include <dumux/material/components/gas.hh>
+#include <dumux/material/components/shomate.hh>
namespace Dumux {
namespace Components {
@@ -33,8 +34,11 @@ class CH4
, public Components::Gas<Scalar, CH4<Scalar> >
{
using IdealGas = Dumux::IdealGas<Scalar>;
+ using ShomateMethod = Dumux::ShomateMethod<Scalar, 3>; // three regions
public:
+ static const ShomateMethod shomateMethod;
+
/*!
* \brief A human readable name for methane.
*/
@@ -127,6 +131,7 @@ public:
/*!
* \brief Specific enthalpy \f$\mathrm{[J/kg]}\f$ of pure methane gas.
+ * Shomate Equation is used for a temperature range of 298K to 6000K.
*
* \param temperature temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
@@ -134,33 +139,19 @@ public:
static const Scalar gasEnthalpy(Scalar temperature,
Scalar pressure)
{
- return gasHeatCapacity(temperature, pressure) * temperature;
+ const auto h = shomateMethod.enthalpy(temperature); // KJ/mol
+ return h * 1e3 / molarMass(); // J/kg
}
/*!
- * \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure
- * methane gas.
- *
- * This is equivalent to the partial derivative of the specific
- * enthalpy to the temperature.
- *
- * See: R. Reid, et al. (1987, pp 154, 657, 665) \cite reid1987
+ * \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure methane gas.
+ *Shomate Equation is used for a temperature range of 298K to 6000K.
*/
static Scalar gasHeatCapacity(Scalar T,
Scalar pressure)
{
- // method of Joback
- const Scalar cpVapA = 19.25;
- const Scalar cpVapB = 0.05213;
- const Scalar cpVapC = 1.197e-5;
- const Scalar cpVapD = -1.132e-8;
-
- return
- 1/molarMass()* // conversion from [J/(mol*K)] to [J/(kg*K)]
- (cpVapA + T*
- (cpVapB/2 + T*
- (cpVapC/3 + T*
- (cpVapD/4))));
+ const auto cp = shomateMethod.heatCapacity(T); // J/(mol K)
+ return cp / molarMass(); // J/(kg K)
}
/*!
@@ -228,8 +219,21 @@ public:
}
};
-} // end namespace Components
+/*!
+ * \brief Shomate parameters for methane published by NIST \cite NIST
+ * https://webbook.nist.gov/cgi/cbook.cgi?ID=C74828&Units=SI&Mask=1&Type=JANAFG&Table=on#JANAFG
+ * First row defines the temperature ranges, further rows give the parameters (A,B,C,D,E,F,G,H) for the respective temperature ranges.
+ */
+template <class Scalar>
+const typename CH4<Scalar>::ShomateMethod CH4<Scalar>::shomateMethod{
+ /*temperature*/{298.0, 1300.0, 6000.0},
+ typename CH4<Scalar>::ShomateMethod::Coefficients{{
+ {-0.703029, 108.4773, -42.52157, 5.862788, 0.678565, -76.84376, 158.7163, -74.87310},
+ {85.81217, 11.26467, -2.114146, 0.138190, -26.42221, -153.5327, 224.4143, -74.87310}
+ }}
+};
+} // end namespace Components
} // end namespace Dumux
#endif
diff --git a/dumux/material/components/h2.hh b/dumux/material/components/h2.hh
index 73371debdd464533fe788e45495572be9b669130..3ed2f8830abef7502247ed862bab9ad339a43412 100644
--- a/dumux/material/components/h2.hh
+++ b/dumux/material/components/h2.hh
@@ -18,6 +18,7 @@
#include <dumux/material/components/base.hh>
#include <dumux/material/components/gas.hh>
+#include <dumux/material/components/shomate.hh>
namespace Dumux {
namespace Components {
@@ -34,8 +35,11 @@ class H2
, public Components::Gas<Scalar, H2<Scalar> >
{
using IdealGas = Dumux::IdealGas<Scalar>;
+ using ShomateMethod = Dumux::ShomateMethod<Scalar, 3>; // three regions
public:
+ static const ShomateMethod shomateMethod;
+
/*!
* \brief A human readable name for the \f$H_2\f$.
*/
@@ -142,6 +146,7 @@ public:
/*!
* \brief Specific enthalpy \f$\mathrm{[J/kg]}\f$ of pure hydrogen gas.
+ * Shomate Equation is used for a temperature range of 298K to 6000K.
*
* \param temperature temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
@@ -149,15 +154,15 @@ public:
static const Scalar gasEnthalpy(Scalar temperature,
Scalar pressure)
{
- return gasHeatCapacity(temperature, pressure) * temperature;
+ const auto h = shomateMethod.enthalpy(temperature); // KJ/mol
+ return h * 1e3 / molarMass(); // J/kg
}
/*!
* \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure
* hydrogen gas.
+ * Shomate Equation is used for a temperature range of 298K to 6000K.
*
- * This is equivalent to the partial derivative of the specific
- * enthalpy to the temperature.
* \param T temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
*
@@ -166,18 +171,8 @@ public:
static const Scalar gasHeatCapacity(Scalar T,
Scalar pressure)
{
- // method of Joback
- const Scalar cpVapA = 27.14;
- const Scalar cpVapB = 9.273e-3;
- const Scalar cpVapC = -1.381e-5;
- const Scalar cpVapD = 7.645e-9;
-
- return
- 1/molarMass()* // conversion from [J/(mol*K)] to [J/(kg*K)]
- (cpVapA + T*
- (cpVapB/2 + T*
- (cpVapC/3 + T*
- (cpVapD/4))));
+ const auto cp = shomateMethod.heatCapacity(T); // J/(mol K)
+ return cp / molarMass(); // J/(kg K)
}
/*!
@@ -220,8 +215,22 @@ public:
}
};
-} // end namespace Components
+/*!
+ * \brief Shomate parameters for hydrogen published by NIST \cite NIST
+ * https://webbook.nist.gov/cgi/cbook.cgi?ID=C1333740&Units=SI&Mask=1&Type=JANAFG&Table=on#JANAFG
+ * First row defines the temperature ranges, further rows give the parameters (A,B,C,D,E,F,G,H) for the respective temperature ranges.
+ */
+template <class Scalar>
+const typename H2<Scalar>::ShomateMethod H2<Scalar>::shomateMethod{
+ /*temperature*/{298.0, 1000.0, 2500.0, 6000.0},
+ typename H2<Scalar>::ShomateMethod::Coefficients{{
+ {33.066178, -11.363417, 11.432816, -2.772874, -0.158558, -9.980797, 172.707974, 0.0},
+ {18.563083, 12.257357, -2.859786, 0.268238, 1.97799, -1.147438, 156.288133, 0.0},
+ {43.41356, -4.293079, 1.272428, -0.096876, -20.533862, -38.515158, 162.081354, 0.0}
+ }}
+};
+} // end namespace Components
} // end namespace Dumux
#endif
diff --git a/dumux/material/components/n2.hh b/dumux/material/components/n2.hh
index def11a585731fcb1c8e42882064c8133df8106d5..f3b85bf28205148d53d0108fc8df1011ef95fc28 100644
--- a/dumux/material/components/n2.hh
+++ b/dumux/material/components/n2.hh
@@ -18,6 +18,7 @@
#include <dumux/material/components/base.hh>
#include <dumux/material/components/gas.hh>
+#include <dumux/material/components/shomate.hh>
namespace Dumux {
namespace Components {
@@ -34,8 +35,10 @@ class N2
, public Components::Gas<Scalar, N2<Scalar> >
{
using IdealGas = Dumux::IdealGas<Scalar>;
+ using ShomateMethod = Dumux::ShomateMethod<Scalar, 3>; // 3 regions
public:
+ static const ShomateMethod shomateMethod;
/*!
* \brief A human readable name for nitrogen.
*/
@@ -157,6 +160,7 @@ public:
/*!
* \brief Specific enthalpy \f$\mathrm{[J/kg]}\f$ of pure nitrogen gas.
+ * Shomate Equation is used for a temperature range of 100K to 6000K.
*
* \param temperature temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
@@ -164,7 +168,8 @@ public:
static const Scalar gasEnthalpy(Scalar temperature,
Scalar pressure)
{
- return gasHeatCapacity(temperature, pressure) * temperature;
+ const auto h = shomateMethod.enthalpy(temperature); // KJ/mol
+ return h * 1e3 / molarMass(); // J/kg
}
/*!
@@ -190,29 +195,14 @@ public:
}
/*!
- * \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure
- * nitrogen gas.
- *
- * This is equivalent to the partial derivative of the specific
- * enthalpy to the temperature.
- *
- * See: R. Reid, et al. (1987, pp 154, 657, 665) \cite reid1987
+ * \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure nitrogen gas.
+ * Shomate Equation is used for a temperature range of 100K to 6000K.
*/
static const Scalar gasHeatCapacity(Scalar T,
Scalar pressure)
{
- // method of Joback
- const Scalar cpVapA = 31.15;
- const Scalar cpVapB = -0.01357;
- const Scalar cpVapC = 2.680e-5;
- const Scalar cpVapD = -1.168e-8;
-
- return
- 1/molarMass()* // conversion from [J/(mol K)] to [J/(kg K)]
- (cpVapA + T*
- (cpVapB/2 + T*
- (cpVapC/3 + T*
- (cpVapD/4))));
+ const auto cp = shomateMethod.heatCapacity(T); // J/(mol K)
+ return cp / molarMass(); // J/(kg K)
}
/*!
@@ -272,8 +262,22 @@ public:
}
};
-} // end namespace Components
+/*!
+ * \brief Shomate parameters for nitrogen published by NIST \cite NIST
+ * https://webbook.nist.gov/cgi/cbook.cgi?ID=C7727379&Units=SI&Mask=1&Type=JANAFG&Table=on#JANAFG
+ * First row defines the temperature ranges, further rows give the parameters (A,B,C,D,E,F,G,H) for the respective temperature ranges.
+ */
+template <class Scalar>
+const typename N2<Scalar>::ShomateMethod N2<Scalar>::shomateMethod{
+ /*temperature*/{100.0,500.0,2000.0,6000.0},
+ typename N2<Scalar>::ShomateMethod::Coefficients{{
+ {28.98641, 1.853978, -9.647459, 16.63537, 0.000117, -8.671914, 226.4168, 0.0},
+ {19.50583, 19.88705, -8.598535, 1.369784, 0.527601, -4.935202, 212.39, 0.0},
+ {35.51872, 1.128728, -0.196103, 0.014662, -4.55376, -18.97091, 224.981, 0.0}
+ }}
+};
+} // end namespace Components
} // end namespace Dumux
#endif
diff --git a/dumux/material/components/o2.hh b/dumux/material/components/o2.hh
index f01c4fb0c98499db74c91b6669b09a3834a0d1be..0444f149872e1fe8e3d7e9377911e693d6d211e7 100644
--- a/dumux/material/components/o2.hh
+++ b/dumux/material/components/o2.hh
@@ -18,6 +18,7 @@
#include <dumux/material/components/base.hh>
#include <dumux/material/components/gas.hh>
+#include <dumux/material/components/shomate.hh>
namespace Dumux {
namespace Components {
@@ -34,8 +35,11 @@ class O2
, public Components::Gas<Scalar, O2<Scalar> >
{
using IdealGas = Dumux::IdealGas<Scalar>;
+ using ShomateMethod = Dumux::ShomateMethod<Scalar, 3>; // three regions
public:
+ static const ShomateMethod shomateMethod;
+
/*!
* \brief A human readable name for the \f$O_2\f$.
*/
@@ -154,6 +158,7 @@ public:
/*!
* \brief Specific enthalpy \f$\mathrm{[J/kg]}\f$ of pure oxygen gas.
+ * Shomate Equation is used for a temperature range of 100K to 6000K.
*
* \param temperature temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
@@ -161,15 +166,14 @@ public:
static Scalar gasEnthalpy(Scalar temperature,
Scalar pressure)
{
- return gasHeatCapacity(temperature, pressure) * temperature;
+ const auto h = shomateMethod.enthalpy(temperature); // KJ/mol
+ return h * 1e3 / molarMass(); // J/kg
}
/*!
- * \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure
- * oxygen gas.
+ * \brief Specific isobaric heat capacity \f$\mathrm{[J/(kg*K)]}\f$ of pure oxygen gas.
+ * Shomate Equation is used for a temperature range of 100K to 6000K.
*
- * This is equivalent to the partial derivative of the specific
- * enthalpy to the temperature.
* \param T absolute temperature in \f$\mathrm{[K]}\f$
* \param pressure of the phase in \f$\mathrm{[Pa]}\f$
*
@@ -178,18 +182,8 @@ public:
static Scalar gasHeatCapacity(Scalar T,
Scalar pressure)
{
- // method of Joback
- const Scalar cpVapA = 28.11;
- const Scalar cpVapB = -3.680e-6;
- const Scalar cpVapC = 1.746e-5;
- const Scalar cpVapD = -1.065e-8;
-
- return
- 1/molarMass()* // conversion from [J/(mol*K)] to [J/(kg*K)]
- (cpVapA + T*
- (cpVapB/2 + T*
- (cpVapC/3 + T*
- (cpVapD/4))));
+ const auto cp = shomateMethod.heatCapacity(T); // J/(mol K)
+ return cp / molarMass(); // J/(kg K)
}
/*!
@@ -247,8 +241,22 @@ public:
}
};
-} // end namespace Components
+/*!
+ * \brief Shomate parameters for oxygen published by NIST \cite NIST
+ * https://webbook.nist.gov/cgi/cbook.cgi?ID=C7782447&Units=SI&Mask=1&Type=JANAFG&Table=on#JANAFG
+ * First row defines the temperature ranges, further rows give the parameters (A,B,C,D,E,F,G,H) for the respective temperature ranges.
+ */
+template <class Scalar>
+const typename O2<Scalar>::ShomateMethod O2<Scalar>::shomateMethod{
+ /*temperature*/{100.0, 700.0, 2000.0, 6000.0},
+ typename O2<Scalar>::ShomateMethod::Coefficients{{
+ {31.32234, -20.23531, 57.86644, -36.50624, -0.007374, -8.903471, 246.7945, 0.0},
+ {30.03235, 8.772972, -3.988133, 0.788313, -0.741599, -11.32468, 236.1663, 0.0},
+ {20.91111, 10.72071, -2.020498, 0.146449, 9.245722, 5.337651, 237.6185, 0.0}
+ }}
+};
+} // end namespace Components
} // end namespace Dumux
#endif
diff --git a/dumux/material/components/shomate.hh b/dumux/material/components/shomate.hh
new file mode 100644
index 0000000000000000000000000000000000000000..fe205d3acfbea2e809d2cb95e7d316f2d0af0379
--- /dev/null
+++ b/dumux/material/components/shomate.hh
@@ -0,0 +1,147 @@
+// -*- mode: C++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*-
+// vi: set et ts=4 sw=4 sts=4:
+//
+// SPDX-FileCopyrightInfo: Copyright © DuMux Project contributors, see AUTHORS.md in root folder
+// SPDX-License-Identifier: GPL-3.0-or-later
+//
+/*!
+ * \file
+ * \ingroup Components
+ * \brief Shomate equations for enthalpy and heat capacity.
+ *
+ * The Shomate equations were inroduced in \cite Shomate1954.
+ * They offer analytical equations for computing the heat capacity as well as enthalpy.
+ * Both equations use a set of component-specific parameters \f$A,B,C,D,E,F,G,H\f$.
+ * For the heat capacity \f$C_p^0\f$, one obtains
+ \f[
+ C_p^0 = A + Bt + Ct^2 + Dt^3 + E/t^2,
+ \f]
+ * while for the enthalpy with a reference state at \f$T=298.15\text{K}\f$, one uses
+ \f[
+ H^0-H_{298.15}^0 = At + \frac{Bt^2}{2} + \frac{Ct^3}{3} + \frac{Dt^4}{4} -\frac{E}{t} + F - H
+ \f]
+ *where:
+ * * \f$ C_p \f$ is the heat capacity in J/(mol*K),
+ * * \f$ H^0 \f$ represents the standard enthalpy in kJ/mol,
+ * * \f$ t \f$ is the temperature in K divided by 1000.
+ *
+ */
+#ifndef DUMUX_MATERIAL_COMPONENTS_SHOMATE_HH
+#define DUMUX_MATERIAL_COMPONENTS_SHOMATE_HH
+
+#include <algorithm>
+#include <array>
+#include <iostream>
+#include <type_traits>
+#include <vector>
+
+#include <dune/common/exceptions.hh>
+
+namespace Dumux {
+
+/*!
+ * \brief The Shomate method to compute enthalpy and heat capacity
+ * \tparam Scalar the type of the scalar values
+ * \tparam intervals the static number of intervals for the temperature range, each interval has its own set of coefficients.
+ * If -1 the number of intervals is dynamic.
+ */
+template<class Scalar, int intervals = -1>
+class ShomateMethod
+{
+ static_assert(intervals == -1 || intervals > 0, "Number of intervals must be -1 (dynamic) or greater than 0 (static).");
+
+public:
+ using CoefficientSet = struct { Scalar A, B, C, D, E, F, G, H; };
+ using Temperatures = std::conditional_t<intervals == -1, std::vector<Scalar>, std::array<Scalar, std::size_t(intervals+1)>>;
+ using Coefficients = std::conditional_t<intervals == -1, std::vector<CoefficientSet>, std::array<CoefficientSet, std::size_t(intervals)>>;
+
+ /*!
+ * \brief Constructor for Shomate method class
+ * \param temperatures lower bound of the temperature intervals plus the upper bound of the last interval
+ * \param coeffs contains the sets of coefficients for each temperature interval bounded by the entries of temperatures
+ */
+ constexpr ShomateMethod(const Temperatures& temperatures, const Coefficients& coeffs)
+ : temperatures_(temperatures)
+ , coeffs_(coeffs)
+ {
+ checkInput_();
+ }
+
+ /*!
+ * \brief Return enthalpy in kJ/mol
+ * \param temperature in K
+ * \return Scalar
+ */
+ Scalar enthalpy(const Scalar temperature) const
+ {
+ const auto& p = paramsAtTemperature_(temperature);
+ const Scalar t = temperature/1000.0;
+ const Scalar standardEnthalpyDiff = p.A*t + p.B*t*t/2.0 + p.C*t*t*t/3.0 + p.D*t*t*t*t/4.0 - p.E/t + p.F - p.H;
+ return standardEnthalpyDiff;
+ }
+
+ /*!
+ * \brief Return heat capacity in J/(mol*K)
+ * \param temperature in K
+ * \return Scalar
+ */
+ Scalar heatCapacity(const Scalar temperature) const
+ {
+ const auto& p = paramsAtTemperature_(temperature);
+ const Scalar t = temperature/1000.0;
+ const Scalar heatCapacity = p.A + p.B*t + p.C*t*t + p.D*t*t*t + p.E/(t*t);
+ return heatCapacity;
+ }
+
+private:
+ const CoefficientSet& paramsAtTemperature_(const Scalar T) const
+ {
+ // check if T is smaller or higher than allowed min/max T
+ if (T < temperatures_.front() || T > temperatures_.back())
+ {
+ if (!warningPrinted_)
+ {
+ std::cout << "Temperature "<< T << " [K] is out of range. Enthalpy values are extrapolated." << std::endl;
+ warningPrinted_ = true;
+ }
+ }
+
+ // find the interval for the given temperature
+ const auto index = std::min<std::size_t>(
+ coeffs_.size()-1,
+ std::distance(
+ temperatures_.begin(),
+ std::lower_bound(temperatures_.begin(), temperatures_.end(), T)
+ )
+ );
+
+ return coeffs_[index];
+ }
+
+ void checkInput_() const
+ {
+ if constexpr (intervals == -1)
+ {
+ if (temperatures_.size() < 2)
+ DUNE_THROW(Dune::InvalidStateException, "Temperature range must have at least two entries.");
+
+ for (size_t i = 0; i < temperatures_.size()-1; i++)
+ if (temperatures_[i] >= temperatures_[i+1])
+ DUNE_THROW(Dune::InvalidStateException, "Temperature range must be strictly increasing.");
+
+ if (temperatures_.size()-1 != coeffs_.size())
+ DUNE_THROW(Dune::InvalidStateException, "If temperature vector is size n+1, there must be n coefficient sets.");
+ }
+ }
+
+ Temperatures temperatures_;
+ Coefficients coeffs_;
+ static bool warningPrinted_;
+};
+
+template<class Scalar, int intervals>
+bool ShomateMethod<Scalar, intervals>::warningPrinted_ = false;
+
+} // namespace Dumux
+
+#endif
diff --git a/dumux/material/components/simpleco2.hh b/dumux/material/components/simpleco2.hh
index 50cc3d707d8d65eac7665f98df20eaa62ed0b4d3..96e857a5c6fb251b541966222183d84926089e22 100644
--- a/dumux/material/components/simpleco2.hh
+++ b/dumux/material/components/simpleco2.hh
@@ -22,6 +22,7 @@
#include <dumux/material/components/base.hh>
#include <dumux/material/components/gas.hh>
+#include <dumux/material/components/shomate.hh>
namespace Dumux::Components {
@@ -37,8 +38,11 @@ class SimpleCO2
, public Components::Gas<Scalar, SimpleCO2<Scalar> >
{
using IdealGas = Dumux::IdealGas<Scalar>;
+ using ShomateMethod = Dumux::ShomateMethod<Scalar, 2>; // two regions
public:
+ static const ShomateMethod shomateMethod;
+
/*!
* \brief A human readable name for the CO2.
*/
@@ -78,24 +82,16 @@ public:
/*!
* \brief Specific enthalpy of CO2 \f$\mathrm{[J/kg]}\f$.
- * source: Shomate Equation for a temperature range of 298. to 1200K.
- * with components published by NIST \cite NIST
- * https://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Mask=1&Type=JANAFG&Table=on
+ * Shomate Equation is used for a temperature range of 298K to 6000K.
+ *
* \param temperature temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
*/
static const Scalar gasEnthalpy(Scalar temperature,
Scalar pressure)
{
- const Scalar t = temperature/1000;
- constexpr double a = 24.99735;
- constexpr double b = 55.18696;
- constexpr double c = -33.69137;
- constexpr double d = 7.948387;
- constexpr double e = -0.136638;
- constexpr double f = -403.6075;
- constexpr double h = -393.5224;
- return (a*t + b*t*t/2 + c*t*t*t/3 + d*t*t*t*t/4 - e/t +f -h)*1000/molarMass(); //conversion from kJ/mol to J/kg
+ const auto h = shomateMethod.enthalpy(temperature); // KJ/mol
+ return h * 1e3 / molarMass(); // J/kg
}
/*!
@@ -236,25 +232,34 @@ public:
/*!
* \brief Specific isobaric heat capacity of CO2 \f$\mathrm{[J/(kg*K)]}\f$.
- * source: Shomate Equation for a temperature range of 298. to 1200K.
- * with components published by NIST \cite NIST
- * https://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Mask=1&Type=JANAFG&Table=on
+ * Shomate Equation is used for a temperature range of 298K to 6000K.
+ *
* \param temperature temperature of component in \f$\mathrm{[K]}\f$
* \param pressure pressure of component in \f$\mathrm{[Pa]}\f$
*/
static Scalar gasHeatCapacity(Scalar temperature, Scalar pressure)
{
- const Scalar t = temperature/1000;
- constexpr double a = 24.99735;
- constexpr double b = 55.18696;
- constexpr double c = -33.69137;
- constexpr double d = 7.948387;
- constexpr double e = -0.136638;
- return (a + b*t + c*t*t + d*t*t*t + e/(t*t))/molarMass();
+ const auto cp = shomateMethod.heatCapacity(temperature); // J/(mol K)
+ return cp / molarMass(); // J/(kg K)
}
};
+/*!
+ * \brief Shomate parameters for carbon dioxide published by NIST \cite NIST
+ * https://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=1&Type=JANAFG&Table=on#JANAFG
+ * First row defines the temperature ranges, further rows give the parameters (A,B,C,D,E,F,G,H) for the respective temperature ranges.
+ */
+template <class Scalar>
+const typename SimpleCO2<Scalar>::ShomateMethod SimpleCO2<Scalar>::shomateMethod{
+ /*temperature*/{298.0, 1200.0, 6000.0},
+ typename SimpleCO2<Scalar>::ShomateMethod::Coefficients{{
+ {24.99735, 55.18696, -33.69137, 7.948387, -0.136638, -403.6075, 228.2431, -393.5224},
+ {58.16639, 2.720074, -0.492289, 0.038844, -6.447293, -425.9186, 263.6125, -393.5224}
+ }}
+};
+
+
} // end namespace Dumux::Components
#endif
diff --git a/test/references/test_2p2cni_waterair_box-reference.vtu b/test/references/test_2p2cni_waterair_box-reference.vtu
index 5f806f65d3b386377aec9e8b0118701e8146c085..5bd0e70b5c80572cb2a910e2a5483911551b2f90 100644
--- a/test/references/test_2p2cni_waterair_box-reference.vtu
+++ b/test/references/test_2p2cni_waterair_box-reference.vtu
@@ -7,28 +7,28 @@
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 0.983707 1 0.897088 0.903719
- 0.827896 0.847059 0.825804 0.843103 0.825672 0.84266 0.825641 0.842495 0.825633 0.842442 0.825644 0.842499
- 0.825609 0.842572 0.824041 0.840172 0.799631 0.809601 0.800021 0.810697 0.800323 0.811589 0.8004 0.81192
- 0.800436 0.812105 0.800471 0.812277 0.800526 0.812511 0.800787 0.813217 0.804104 0.81979 0.889524 0.890237
+ 1 1 1 1 1 1 1 1 0.983703 1 0.897093 0.903732
+ 0.827915 0.847084 0.825824 0.843129 0.825692 0.842687 0.825661 0.842521 0.825653 0.842468 0.825664 0.842525
+ 0.825629 0.842599 0.824061 0.840199 0.799644 0.809613 0.800037 0.810714 0.80034 0.811606 0.800417 0.811939
+ 0.800453 0.812123 0.800489 0.812295 0.800543 0.81253 0.800804 0.813235 0.804121 0.819807 0.889533 0.890251
0.992282 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 1 1 1 1 1 0.972633 0.885858 0.879385
- 0.877745 0.876961 0.876695 0.87693 0.877685 0.875693 0.835928 0.83665 0.838418 0.839417 0.840173 0.840966
- 0.842 0.843949 0.853627 0.95857 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1 1 0.97265 0.885887 0.879415
+ 0.877774 0.87699 0.876724 0.876959 0.877716 0.875726 0.835939 0.836665 0.838435 0.839435 0.840191 0.840984
+ 0.842019 0.843968 0.853645 0.958583 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 0.971066 0.958794 0.95451 0.952343 0.951585 0.95214 0.954216 0.954076 0.894163
- 0.898464 0.902972 0.905812 0.908201 0.910831 0.914253 0.919905 0.940054 1 1 1 1
+ 1 1 1 0.971093 0.958824 0.954538 0.952371 0.951612 0.952168 0.954246 0.954113 0.894165
+ 0.898475 0.902987 0.905827 0.908218 0.910848 0.914271 0.919924 0.94007 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
- 1 1 1 1 0.991709 0.995471 0.998267 0.999867 1 1 1 1
+ 1 1 1 1 0.991703 0.995471 0.998269 0.999868 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
@@ -359,357 +359,357 @@
1
</DataArray>
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378.89 379.99 380 380.001 380.001 380.001 380.001 380.001 380.001 380.001 380.001 380.001
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312.4 312.4 312.4 312.4 312.4 312.4 312.4 312.4 312.4 312.381 312.381 312.381
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312.386 312.382 312.381 312.381 312.381 312.381 312.381 312.381 312.381 312.381 312.381 312.381
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312.363 312.363 312.363 312.363 312.363 312.363 312.363 312.364 312.42 315.032 378.895 379.99
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312.325 312.325 312.325 312.325 312.325 312.325 312.325 312.325 312.325 312.325 312.325 312.325
@@ -7727,7 +7727,7 @@
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312.063 312.063 312.063 312.063 312.063 312.063 312.063 312.063 312.063 312.063 312.063 312.063
diff --git a/test/references/test_2p2cni_waterair_buoyancy_box-reference.vtu b/test/references/test_2p2cni_waterair_buoyancy_box-reference.vtu
index 72f29afee7c364b7b35e2503a3a1800878fc8382..e1a0299872a933863e054f6f13aca47e26c1169f 100644
--- a/test/references/test_2p2cni_waterair_buoyancy_box-reference.vtu
+++ b/test/references/test_2p2cni_waterair_buoyancy_box-reference.vtu
@@ -7,29 +7,29 @@
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@@ -359,18 +359,18 @@
1
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@@ -632,7 +632,7 @@
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@@ -642,19 +642,19 @@
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@@ -664,10 +664,10 @@
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@@ -680,12 +680,12 @@
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@@ -697,17 +697,17 @@
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@@ -717,34 +717,34 @@
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@@ -5538,7 +5538,7 @@
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@@ -5582,23 +5582,23 @@
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@@ -5608,11 +5608,11 @@
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@@ -5620,9 +5620,9 @@
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diff --git a/test/references/test_2p2cni_waterair_tpfa-reference.vtu b/test/references/test_2p2cni_waterair_tpfa-reference.vtu
index 1a092d691b98c1fa19bed64bf87c3f12e95e6d5f..99169d44ffd1f07f5fe65cc10b52d7532785bcdf 100644
--- a/test/references/test_2p2cni_waterair_tpfa-reference.vtu
+++ b/test/references/test_2p2cni_waterair_tpfa-reference.vtu
@@ -5,25 +5,25 @@
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312.334 312.334 312.334 312.334 312.334 312.334 312.334 312.335 312.335 312.335 312.335 312.335
312.335 312.335 312.335 312.335 312.335 312.335 312.335 312.335 312.335 312.335 312.335 312.335
@@ -7445,7 +7445,7 @@
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312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222
312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222 312.222
@@ -7461,7 +7461,7 @@
312.184 312.184 312.184 312.184 312.184 312.184 312.184 312.185 312.185 312.185 312.185 312.185
312.185 312.185 312.185 312.185 312.185 312.185 312.185 312.185 312.185 312.185 312.197 313.404
378.869 379.99 380 380 380 380 380 380 380 380 380 380
- 380 380 379.99 378.872 313.568 312.2 312.185 312.185 312.185 312.185 312.184 312.184
+ 380 380 379.99 378.872 313.567 312.2 312.185 312.185 312.185 312.185 312.184 312.184
312.184 312.184 312.184 312.184 312.184 312.184 312.184 312.184 312.166 312.166 312.166 312.166
312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166
312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166 312.166
@@ -7487,7 +7487,7 @@
312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091
312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091
312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.118 313.424 313.418 313.408 313.404
- 313.403 313.402 313.402 313.403 313.404 313.405 313.408 313.412 313.417 313.427 313.446 313.471
+ 313.403 313.402 313.402 313.403 313.404 313.405 313.408 313.412 313.417 313.427 313.445 313.471
312.122 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091 312.091
312.091 312.091 312.091 312.091 312.072 312.072 312.072 312.072 312.072 312.072 312.072 312.072
312.072 312.072 312.072 312.072 312.072 312.072 312.072 312.072 312.072 312.072 312.072 312.072