Merge 8ca6aca into 703fd1d

AUTHORS

@@ -19,6 +19,7 @@ Steven DeCaluwe (@decaluwe), Colorado School of Mines
 Vishesh Devgan (@vdevgan)
 Thomas Fiala (@thomasfiala), Technische Universität München
 David Fronczek
+Mark E. Fuller (@mefuller), Technion
 Matteo Giani (@MarcDuQuesne)
 Dave Goodwin, California Institute of Technology
 John Hewson (@jchewson), Sandia National Laboratory

include/cantera/kinetics/Falloff.h

@@ -48,7 +48,7 @@ class Falloff
      * @param T Temperature [K].
      * @param work storage space for intermediate results.
      */
-    virtual void updateTemp(doublereal T, doublereal* work) const {}
+    virtual void updateTemp(double T, double* work) const {}
 
     /**
      * The falloff function. This is defined so that the rate coefficient is
@@ -67,7 +67,7 @@ class Falloff
      *             to updateTemp.
      * @returns the value of the falloff function \f$ F \f$ defined above
      */
-    virtual doublereal F(doublereal pr, const doublereal* work) const {
+    virtual double F(double pr, const double* work) const {
         return 1.0;
     }
 
@@ -144,9 +144,9 @@ class Troe : public Falloff
      *   @param work      Vector of working space, length 1, representing the
      *                    temperature-dependent part of the parameterization.
      */
-    virtual void updateTemp(doublereal T, doublereal* work) const;
+    virtual void updateTemp(double T, double* work) const;
 
-    virtual doublereal F(doublereal pr, const doublereal* work) const;
+    virtual double F(double pr, const double* work) const;
 
     virtual size_t workSize() {
         return 1;
@@ -167,16 +167,16 @@ class Troe : public Falloff
 
 protected:
     //! parameter a in the 4-parameter Troe falloff function. Dimensionless
-    doublereal m_a;
+    double m_a;
 
     //! parameter 1/T_3 in the 4-parameter Troe falloff function. [K^-1]
-    doublereal m_rt3;
+    double m_rt3;
 
     //! parameter 1/T_1 in the 4-parameter Troe falloff function. [K^-1]
-    doublereal m_rt1;
+    double m_rt1;
 
     //! parameter T_2 in the 4-parameter Troe falloff function. [K]
-    doublereal m_t2;
+    double m_t2;
 };
 
 //! The SRI falloff function
@@ -220,9 +220,9 @@ class SRI : public Falloff
      *   @param work      Vector of working space, length 2, representing the
      *                    temperature-dependent part of the parameterization.
      */
-    virtual void updateTemp(doublereal T, doublereal* work) const;
+    virtual void updateTemp(double T, double* work) const;
 
-    virtual doublereal F(doublereal pr, const doublereal* work) const;
+    virtual double F(double pr, const double* work) const;
 
     virtual size_t workSize() {
         return 2;
@@ -243,19 +243,92 @@ class SRI : public Falloff
 
 protected:
     //! parameter a in the 5-parameter SRI falloff function. Dimensionless.
-    doublereal m_a;
+    double m_a;
 
     //! parameter b in the 5-parameter SRI falloff function. [K]
-    doublereal m_b;
+    double m_b;
 
     //! parameter c in the 5-parameter SRI falloff function. [K]
-    doublereal m_c;
+    double m_c;
 
     //! parameter d in the 5-parameter SRI falloff function. Dimensionless.
-    doublereal m_d;
+    double m_d;
 
     //! parameter d in the 5-parameter SRI falloff function. Dimensionless.
-    doublereal m_e;
+    double m_e;
+};
+
+//! The 1- or 2-parameter Tsang falloff parameterization.
+/*!
+ *  The Tsang falloff model is adapted from that of Troe.
+ *  It provides a constant or linear in temperature value for \f$ F_{cent} \f$:
+ *  \f[ F_{cent} = A + B*T \f]
+ *  
+ *  The value of \f$ F_{cent} \f$ is then applied to Troe's model for the
+ *  determination of the value of \f$ F \f$:
+ * \f[ F = F_{cent}^{1/(1 + f_1^2)} \f]
+ *    where
+ * \f[ f_1 = (\log_{10} P_r + C) /
+ *              \left(N - 0.14 (\log_{10} P_r + C)\right) \f]
+ *
+ * \f[ C = -0.4 - 0.67 \log_{10} F_{cent} \f]
+ *
+ * \f[ N = 0.75 - 1.27 \log_{10} F_{cent} \f]
+ *
+ *  References:
+ *  Example of reaction database developed by Tsang utilizing this format:
+ *      https://doi.org/10.1063/1.555890
+ *  Example of Chemkin implementation of Tsang format (supplemental materials):
+ *      https://doi.org/10.1016/j.combustflame.2011.02.010
+ *
+ * @ingroup falloffGroup
+ */
+class Tsang : public Falloff
+{
+public:
+    //! Constructor
+    Tsang() : m_a(0.0), m_b(0.0) {}
+
+    //! Initialization of the object
+    /*!
+     * @param c Vector of one or two doubles: The doubles are the parameters,
+     *          a and (optionally) b of the Tsang F_cent parameterization
+     */
+    virtual void init(const vector_fp& c);
+
+    //! Update the temperature parameters in the representation
+    /*!
+     *   @param T         Temperature (Kelvin)
+     *   @param work      Vector of working space, length 1, representing the
+     *                    temperature-dependent part of the parameterization.
+     */
+    virtual void updateTemp(double T, double* work) const;
+
+    virtual double F(double pr, const double* work) const;
+
+    virtual size_t workSize() {
+        return 1;
+    }
+
+    virtual std::string type() const {
+        return "Tsang";
+    }
+
+    virtual size_t nParameters() const {
+        return 2;
+    }
+
+    //! Sets params to contain, in order, \f[ (A, B) \f]
+    virtual void getParameters(double* params) const;
+
+    virtual void getParameters(AnyMap& reactionNode) const;
+
+protected:
+    //! parameter a in the Tsang F_cent formulation. Dimensionless
+    double m_a;
+
+    //! parameter b in the Tsang F_cent formulation. [K^-1]
+    double m_b;
 };
 
 }

src/kinetics/Falloff.cpp

@@ -165,4 +165,52 @@ void SRI::getParameters(AnyMap& reactionNode) const
     reactionNode["SRI"] = std::move(params);
 }
 
+void Tsang::init(const vector_fp& c)
+{
+    if (c.size() != 1 && c.size() != 2) {
+        throw CanteraError("Tsang::init",
+            "Incorrect number of parameters. 1 or 2 required. Received {}.",
+            c.size());
+    }
+    m_a = c[0];
+
+    if (c.size() == 2) {
+        m_b = c[1];
+    }
+    else {
+        m_b = 0.0;
+    }
+}
+
+void Tsang::updateTemp(double T, double* work) const
+{
+    double Fcent = m_a + (m_b * T);
+    *work = log10(std::max(Fcent, SmallNumber));
+}
+
+double Tsang::F(double pr, const double* work) const
+{   //identical to Troe::F
+    double lpr = log10(std::max(pr,SmallNumber));
+    double cc = -0.4 - 0.67 * (*work);
+    double nn = 0.75 - 1.27 * (*work);
+    double f1 = (lpr + cc)/ (nn - 0.14 * (lpr + cc));
+    double lgf = (*work) / (1.0 + f1 * f1);
+    return pow(10.0, lgf);
+}
+
+void Tsang::getParameters(double* params) const {
+    params[0] = m_a;
+    params[1] = m_b;
+}
+
+void Tsang::getParameters(AnyMap& reactionNode) const
+{
+    AnyMap params;
+    params["A"] = m_a;
+    params["B"] = m_b;
+
+    params.setFlowStyle();
+    reactionNode["Tsang"] = std::move(params);
+}
+
 }

src/kinetics/FalloffFactory.cpp

@@ -20,6 +20,7 @@ FalloffFactory::FalloffFactory()
     addAlias("Lindemann", "Simple");
     reg("Troe", []() { return new Troe(); });
     reg("SRI", []() { return new SRI(); });
+    reg("Tsang", []() { return new Tsang(); });
 }
 
 Falloff* FalloffFactory::newFalloff(const std::string& type, const vector_fp& c)

src/kinetics/Reaction.cpp

@@ -1181,6 +1181,12 @@ void readFalloff(FalloffReaction& R, const XML_Node& rc_node)
                 "3 or 5 parameters, but {} were given", np);
         }
         R.falloff = newFalloff("SRI", falloff_parameters);
+    } else if (caseInsensitiveEquals(falloff["type"], "tsang")) {
+        if (np != 2) {
+            throw CanteraError("readFalloff", "Tsang parameterization takes "
+                "2 parameters, but {} were given", np);
+        }
+        R.falloff = newFalloff("Tsang", falloff_parameters);
     } else {
         throw CanteraError("readFalloff", "Unrecognized falloff type: '{}'",
                            falloff["type"]);
@@ -1214,6 +1220,13 @@ void readFalloff(FalloffReaction& R, const AnyMap& node)
             params.push_back(f["E"].asDouble());
         }
         R.falloff = newFalloff("SRI", params);
+    } else if (node.hasKey("Tsang")) {
+        auto& f = node["Tsang"].as<AnyMap>();
+        vector_fp params{
+            f["A"].asDouble(),
+            f["B"].asDouble()
+        };
+        R.falloff = newFalloff("Tsang", params);
     } else {
         R.falloff = newFalloff("Lindemann", {});
     }

test/data/tsang-falloff.yaml

@@ -0,0 +1,57 @@
+description: |-
+  Sample reactions in the Tsang falloff format for testing.
+  From Lucassen et al. 2011 (doi: 10.1016/j.combustflame.2011.02.010)
+
+generator: cti2yaml
+cantera-version: 2.6.0a2
+date: Mon, 30 Aug 2021 16:33:51 +0300
+input-files: [Lucassen-2011.cti]
+
+units: {length: cm, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: gas
+  thermo: ideal-gas
+  elements: [H, C, O, N, Ar]
+  species:
+  - gri30.yaml/species: [H, NO, OH, CN, HCN, CO2, H2O, N2, N2O]
+  - species: [HONO]
+  kinetics: gas
+  reactions: all
+  transport: mixture-averaged
+  state:
+    T: 300.0
+    P: 1.01325e+05
+
+species:
+- name: HONO
+  composition: {H: 1, N: 1, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [2.290413, 0.01409922, -1.367872e-05, 7.49878e-09, -1.876905e-12,
+      -1.043195e+04, 13.28077]
+    - [5.486893, 4.218065e-03, -1.649143e-06, 2.971877e-10, -2.021148e-14,
+      -1.126865e+04, -2.997002]
+  transport:
+    model: gas
+    geometry: nonlinear
+    diameter: 3.828
+    well-depth: 232.4
+    rotational-relaxation: 1.0
+  note: '31787'
+
+reactions:
+- equation: NO + OH (+ M) <=> HONO (+ M)  # Reaction 761
+  type: falloff
+  low-P-rate-constant: {A: 5.08e+23, b: -2.51, Ea: -67.6}
+  high-P-rate-constant: {A: 1.988e+12, b: -0.05, Ea: -721.0}
+  Tsang: {A: 0.62, B: 0.0}
+  efficiencies: {CO2: 1.5, H2O: 8.3, N2: 1.0, N2O: 5.0}
+- equation: HCN (+ M) <=> H + CN (+ M)  # Reaction 762
+  type: falloff
+  low-P-rate-constant: {A: 3.57e+26, b: -2.6, Ea: 1.249e+05}
+  high-P-rate-constant: {A: 8.3e+17, b: -0.93, Ea: 1.238e+05}
+  Tsang: {A: 0.95, B: -1.0e-04}
+  efficiencies: {CO2: 1.6, H2O: 5.0, N2: 1.0, N2O: 5.0}

test/kinetics/kineticsFromYaml.cpp

@@ -160,6 +160,33 @@ TEST(Reaction, FalloffFromYaml2)
     EXPECT_EQ(R->input["source"].asString(), "somewhere");
 }
 
+TEST(Reaction, FalloffFromYaml3)
+{
+    auto sol = newSolution("gri30.yaml", "", "None");
+    AnyMap rxn = AnyMap::fromYamlString(
+        "{equation: HCN (+ M) <=> H + CN (+ M),"
+        " type: falloff,"
+        " low-P-rate-constant: {A: 3.57e+26, b: -2.6, Ea: 1.249e+05},"
+        " high-P-rate-constant: {A: 8.3e+17, b: -0.93, Ea: 1.238e+05},"
+        " Tsang: {A: 0.95, B: -1.0e-04},"
+        " efficiencies: {CO2: 1.6, H2O: 5.0, N2: 1.0, N2O: 5.0},"
+        " source: ARL-TR-5088}");
+
+    auto R = newReaction(rxn, *(sol->kinetics()));
+    auto FR = dynamic_cast<FalloffReaction&>(*R);
+    EXPECT_DOUBLE_EQ(FR.third_body.efficiency("N2"), 1.0);
+    EXPECT_DOUBLE_EQ(FR.third_body.efficiency("H2O"), 5.0);
+    EXPECT_DOUBLE_EQ(FR.high_rate.preExponentialFactor(), 8.3e17);
+    EXPECT_DOUBLE_EQ(FR.low_rate.preExponentialFactor(), 3.57e26);
+    EXPECT_DOUBLE_EQ(FR.high_rate.activationEnergy_R(), 123800.0 / GasConstant);
+    EXPECT_DOUBLE_EQ(FR.low_rate.activationEnergy_R(), 124900.0 / GasConstant);
+    vector_fp params(2);
+    FR.falloff->getParameters(params.data());
+    EXPECT_DOUBLE_EQ(params[0], 0.95);
+    EXPECT_DOUBLE_EQ(params[1], -0.0001);
+    EXPECT_EQ(R->input["source"].asString(), "ARL-TR-5088");
+}
+
 TEST(Reaction, ChemicallyActivatedFromYaml)
 {
     auto sol = newSolution("gri30.yaml", "", "None");
@@ -511,6 +538,17 @@ TEST_F(ReactionToYaml, SriFalloff)
     compareReactions();
 }
 
+TEST_F(ReactionToYaml, TsangFalloff)
+{
+    soln = newSolution("tsang-falloff.yaml");
+    soln->thermo()->setState_TPY(1000, 2e5, "NO:1.0, OH:1.0, H:1.0, CN:1.0");
+    duplicateReaction(0);
+    EXPECT_TRUE(std::dynamic_pointer_cast<FalloffReaction>(duplicate));
+    compareReactions();
+    duplicateReaction(1);
+    compareReactions();
+}
+
 TEST_F(ReactionToYaml, chemicallyActivated)
 {
     soln = newSolution("chemically-activated-reaction.yaml");