[Kinetics] switch ArrheniusRate to customary activation energy units

Cantera · Mar 22, 2021 · 8f1f036 · 8f1f036
1 parent 7142322
commit 8f1f036
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Showing 4 changed files with 19 additions and 4 deletions.
diff --git a/include/cantera/kinetics/ReactionRate.h b/include/cantera/kinetics/ReactionRate.h
@@ -139,10 +139,20 @@ class ReactionRate : public ReactionRateBase
 class ArrheniusRate final : public ReactionRate<ArrheniusData>, public Arrhenius
 {
 public:
+    //! Default constructor.
     ArrheniusRate();
 
+    /// Constructor.
+    /// @param A  pre-exponential. The unit system is
+    ///     (kmol, m, s). The actual units depend on the reaction
+    ///     order and the dimensionality (surface or bulk).
+    /// @param b  Temperature exponent. Non-dimensional.
+    /// @param E  Activation energy. J/kmol.
     ArrheniusRate(double A, double b, double E);
 
+    //! AnyMap constructor.
+    /// @param node  AnyMap containing rate information
+    /// @param rate_units  unit definitions used for rate information
     ArrheniusRate(const AnyMap& node, const Units& rate_units);
 
     virtual bool setParameters(const AnyMap& node,
@@ -163,6 +173,11 @@ class ArrheniusRate final : public ReactionRate<ArrheniusData>, public Arrhenius
         return updateRC(shared_data.m_logT, shared_data.m_recipT) *
             (m_b + m_E * shared_data.m_recipT) * shared_data.m_recipT;
     }
+
+    //! Return the activation energy [J/kmol]
+    double activationEnergy() const {
+        return m_E * GasConstant;
+    }
 };
 
 

diff --git a/interfaces/cython/cantera/_cantera.pxd b/interfaces/cython/cantera/_cantera.pxd
@@ -329,7 +329,7 @@ cdef extern from "cantera/kinetics/Reaction.h" namespace "Cantera":
         CxxArrheniusRate(double, double, double)
         double preExponentialFactor()
         double temperatureExponent()
-        double activationEnergy_R()
+        double activationEnergy()
 
     cdef cppclass CxxReaction "Cantera::Reaction":
         CxxReaction()

diff --git a/interfaces/cython/cantera/reaction.pyx b/interfaces/cython/cantera/reaction.pyx
@@ -472,7 +472,7 @@ cdef class ArrheniusRate(_ReactionRate):
     def __cinit__(self, A=0, b=0, E=0, init=True):
 
         if init:
-            self._base.reset(new CxxArrheniusRate(A, b, E / gas_constant))
+            self._base.reset(new CxxArrheniusRate(A, b, E))
             self.base = self._base.get()
             self.rate = <CxxArrheniusRate*>(self.base)
 
@@ -509,7 +509,7 @@ cdef class ArrheniusRate(_ReactionRate):
         The activation energy *E* [J/kmol].
         """
         def __get__(self):
-            return self.rate.activationEnergy_R() * gas_constant
+            return self.rate.activationEnergy()
 
 
 cdef class ElementaryReaction(Reaction):

diff --git a/src/kinetics/ReactionRate.cpp b/src/kinetics/ReactionRate.cpp
@@ -15,7 +15,7 @@ ArrheniusRate::ArrheniusRate()
 }
 
 ArrheniusRate::ArrheniusRate(double A, double b, double E)
-    : Arrhenius(A, b, E) {
+    : Arrhenius(A, b, E / GasConstant) {
 }
 
 ArrheniusRate::ArrheniusRate(const AnyMap& node, const Units& rate_units) {