[thermo] set Te = T when thermo=IdealGas, and add TwoTempPlasmaRate::…

…ddTScaledFromStruct
Cantera · Feb 21, 2022 · e7e79e8 · e7e79e8
1 parent 9d5fe95
commit e7e79e8
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Showing 4 changed files with 42 additions and 29 deletions.
diff --git a/include/cantera/kinetics/Arrhenius.h b/include/cantera/kinetics/Arrhenius.h
@@ -268,6 +268,15 @@ class TwoTempPlasmaRate final : public ArrheniusBase
                               * shared_data.recipTe * shared_data.recipT);
     }
 
+    //! Evaluate derivative of reaction rate with respect to temperature
+    //! divided by reaction rate
+    /*!
+     *  @param shared_data  data shared by all reactions of a given type
+     */
+    virtual double ddTScaledFromStruct(const ReactionData& shared_data) const {
+        return ((m_Ea_R - m_EE_R) * shared_data.recipT) * shared_data.recipT;
+    }
+
     //! Return the activation energy *Ea* [J/kmol]
     double activationEnergy() const {
         return m_Ea_R * GasConstant;

diff --git a/include/cantera/thermo/IdealGasPhase.h b/include/cantera/thermo/IdealGasPhase.h
@@ -386,6 +386,22 @@ class IdealGasPhase: public ThermoPhase
         setDensity(p * meanMolecularWeight() / RT());
     }
 
+    //! Set the internally stored temperature of the phase (K).
+    //! Since the gas is in equilibrium, the electron temperature
+    //! is also set to the same value.
+    //!     @param temp Temperature in Kelvin
+    virtual void setTemperature(const double temp) {
+        Phase::setTemperature(temp);
+        Phase::setElectronTemperature(temp);
+    }
+
+    //! Set the internally stored electron temperature of the phase (K).
+    //!     @param etemp Electron temperature in Kelvin
+    virtual void setElectronTemperature(const double etemp) {
+        throw NotImplementedError("IdealGasPhase::setElectronTemperature",
+            "Not implemented for thermo model '{}'", type());
+    }
+
     //! Set the density and pressure at constant composition.
     /*!
      * Units: kg/m^3, Pa.

diff --git a/interfaces/cython/cantera/test/test_reaction.py b/interfaces/cython/cantera/test/test_reaction.py
@@ -145,7 +145,6 @@ def tearDownClass(cls):
     def setUp(self):
         self.gas.X = "H2:0.1, H2O:0.2, O2:0.7, O:1e-4, OH:1e-5, H:2e-5, H2O2:1e-7"
         self.gas.TP = 900, 2 * ct.one_atm
-        self.gas.Te = 2300
 
     def from_parts(self):
         # create reaction rate object from parts
@@ -384,43 +383,33 @@ def test_negative_A(self):
         rate.allow_negative_pre_exponential_factor = True
         self.assertTrue(rate.allow_negative_pre_exponential_factor)
 
+    def test_temperature_derivative(self):
+        # check temperature derivative against numerical derivative
+        deltaT = self.gas.derivative_settings["rtol-delta"]
+        deltaT *= self.gas.T
+        rate = self.from_yaml()
+        k0 = self.eval(rate)
+
+        # derivative at constant pressure and constant electron temperature
+        dcdt = - self.gas.density_mole / self.gas.T
+        drate = self.gas.forward_rate_constants_ddT
+        drate += self.gas.forward_rate_constants_ddC * dcdt
+        self.gas.TP = self.gas.T + deltaT, self.gas.P
+        # Due to Te changes automatically with T, the initial value is used instead.
+        k1 = rate(self.gas.T, self.gas.Te - deltaT)
+        self.assertNear((k1 - k0) / deltaT, drate[self._index], 1e-6)
+
 
-class TestTwoTempPlasmaRateShort(ReactionRateTests, utilities.CanteraTest):
+class TestTwoTempPlasmaRateShort(TestTwoTempPlasmaRate, utilities.CanteraTest):
     # test TwoTempPlasma rate expressions
 
-    _cls = ct.TwoTempPlasmaRate
-    _type = "two-temperature-plasma"
     _index = 12
     _input = {"rate-constant": {"A": 17283, "b": -3.1, "Ea-gas": 0.0, "Ea-electron": 0.0}}
     _yaml = """
         type: two-temperature-plasma
         rate-constant: {A: 17283, b: -3.1, Ea-gas: 0.0 J/mol, Ea-electron: 0.0 J/mol}
         """
 
-    @classmethod
-    def setUpClass(cls):
-        ReactionRateTests.setUpClass()
-        cls._parts = {key.replace("-", "_"): value for key, value in cls._input["rate-constant"].items()}
-
-    def eval(self, rate):
-        # check evaluation as a function of temperature and electron temperature
-        return rate(self.gas.T, self.gas.Te)
-
-    def test_from_parts(self):
-        rate = self.from_parts()
-        self.assertEqual(self._parts["A"], rate.pre_exponential_factor)
-        self.assertEqual(self._parts["b"], rate.temperature_exponent)
-        self.assertAlmostEqual(self._parts["Ea_gas"], rate.activation_energy)
-        self.assertAlmostEqual(self._parts["Ea_electron"], rate.activation_electron_energy)
-        self.check_rate(rate)
-
-    def test_negative_A(self):
-        # test reaction rate property
-        rate = self.from_parts()
-        self.assertFalse(rate.allow_negative_pre_exponential_factor)
-        rate.allow_negative_pre_exponential_factor = True
-        self.assertTrue(rate.allow_negative_pre_exponential_factor)
-
 
 class FalloffRateTests(ReactionRateTests):
     # test Falloff rate expressions

diff --git a/interfaces/cython/cantera/test/test_thermo.py b/interfaces/cython/cantera/test/test_thermo.py
@@ -481,7 +481,6 @@ def check_setters(self, T1, rho1, Y1):
         s1 = self.phase.s
         u1 = self.phase.u
         v1 = self.phase.v
-        self.phase.Te = T1
 
         def check_state(T, rho, Y):
             self.assertNear(self.phase.T, T)