Merge bf3de6e526 into 0720efb02d

data/critical-properties.yaml

@@ -6295,3 +6295,14 @@ species:
     source: |-
       The acentric factor is calculated using the pure fluid saturation data from
       Lemmon et al. (2022).
+- name: H2
+  descriptive-name: hydrogen
+  molecular-weight: 2.016
+  critical-parameters:
+    critical-temperature: 32.98
+    critical-pressure: 1.293e6
+    critical-molar-volume: 0.0642
+    critical-compressibility: 0.303
+    acentric-factor: -0.217
+    source: |-
+      Properties of Gases and Liquids, 5th edition, Poling.

doc/doxygen/Doxyfile

@@ -1726,7 +1726,7 @@ FORMULA_FONTSIZE       = 10
 # to create new LaTeX commands to be used in formulas as building blocks. See
 # the section "Including formulas" for details.
 
-FORMULA_MACROFILE      =
+FORMULA_MACROFILE      = doc/doxygen/macros.tex
 
 # Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see
 # https://www.mathjax.org) which uses client side JavaScript for the rendering

doc/doxygen/cantera.bib

@@ -60,6 +60,26 @@
     year = {1968},
     doi = {10.1098/rspa.1968.0178},
     URL = {https://royalsocietypublishing.org/doi/abs/10.1098/rspa.1968.0178}}
+@article{ely-hanley1981,
+    author = {Ely, James F. and Hanley, H. J. M.},
+    title = {Prediction of transport properties. 1. Viscosity of fluids and mixtures},
+    journal = {Industrial \& Engineering Chemistry Fundamentals},
+    volume = {20},
+    number = {4},
+    pages = {323-332},
+    year = {1981},
+    doi = {10.1021/i100004a004},
+    URL = {https://doi.org/10.1021/i100004a004}}
+@article{ely-hanley1983,
+    author = {Ely, James F. and Hanley, H. J. M.},
+    title = {Prediction of transport properties. 2. Thermal conductivity of pure fluids and mixtures},
+    journal = {Industrial \& Engineering Chemistry Fundamentals},
+    volume = {22},
+    number = {1},
+    pages = {90-97},
+    year = {1983},
+    doi = {10.1021/i100009a016},
+    URL = {https://doi.org/10.1021/i100009a016}}
 @article{gilbert1983,
     author = {R.~G.~Gilbert and K.~Luther and J.~Troe},
     journal = {Berichte der Bunsengesellschaft für physikalische Chemie},

doc/doxygen/macros.tex

@@ -0,0 +1,3 @@
+% Macros defined here should also be defined in Sphinx conf.py
+\newcommand{\t}[1]{\mathrm{#1}}
+\newcommand{\pxpy}[2]{\frac{\partial #1}{\partial #2}}

doc/example-keywords.txt

@@ -40,9 +40,9 @@ reaction path analysis
 reactor network
 saving output
 sensitivity analysis
+shock tube
 strained flame
 surface chemistry
-shock tube
 thermodynamic cycle
 thermodynamics
 transport

doc/sphinx/conf.py

@@ -220,6 +220,7 @@ myst_enable_extensions = [
     "attrs_block",
 ]
 
+# For Doxygen pages, these macros are also defined in doc/doxygen/macros.tex
 mathjax3_config = {
     'tex': {
         'macros': {

doc/sphinx/reference/transport/index.md

@@ -45,11 +45,20 @@ Mixture-averaged
   to `mixture-averaged`. Implemented by class {ct}`MixTransport`.
 
 High-pressure Gas
-: A model for high-pressure gas transport properties based on a method of corresponding
-  states {cite:p}`takahashi1975,poling2001`. The high-pressure gas transport model can
-  be specified in the YAML format by setting the [`transport`](sec-yaml-phase-transport)
-  field of the phase entry to `high-pressure`. Implemented by
-  class {ct}`HighPressureGasTransport`.
+: A model for high-pressure gas transport properties that uses the Lucas method of
+  corresponding states {cite:p}`poling2001` for viscosity and thermal
+  conductivity and the Takahashi method {cite:p}`takahashi1975,poling2001` for the
+  diffusion coefficient. This high-pressure gas transport model can be specified in
+  the YAML format by setting the [`transport`](sec-yaml-phase-transport) field of the
+  phase entry to `high-pressure`. Implemented by class {ct}`HighPressureGasTransport`.
+
+Chung high-pressure Gas
+: A model for high-pressure gas transport properties that uses the method of Chung
+  {cite:p}`poling2001` for viscosity and thermal conductivity and the Takahashi method
+  {cite:p}`takahashi1975,poling2001` for the diffusion coefficient. This high-pressure
+  gas transport model can be specified in the YAML format by setting the
+  [`transport`](sec-yaml-phase-transport) field of the phase entry to
+  `high-pressure-Chung`. Implemented by class {ct}`ChungHighPressureGasTransport`.
 
 Ionized Gas
 : A model implementing the Stockmayer-(n,6,4) model for transport of ions in a gas. The

doc/sphinx/yaml/phases.md

@@ -142,6 +142,8 @@ are:
   - `none`
   - `high-pressure`: A model for high-pressure gas transport properties based on a
     method of corresponding states ({ct}`details <HighPressureGasTransport>`)
+  - `high-pressure-Chung`: A model for high-pressure gas transport properties based on
+    the method of Chung ({ct}`details <ChungHighPressureGasTransport>`)
   - `ionized-gas`: A model implementing the Stockmayer-(n,6,4) model for transport of
     ions in a gas ({ct}`details <IonGasTransport>`)
   - `mixture-averaged`: The mixture-averaged transport model for ideal gases

include/cantera/transport/GasTransport.h

@@ -54,12 +54,20 @@ public:
         std::copy(m_visc.begin(), m_visc.end(), visc);
     }
 
-    //! Returns the matrix of binary diffusion coefficients.
-    /*!
-     * d[ld*j + i] = rp * m_bdiff(i,j);
+    /**
+     * Computes the matrix of binary diffusion coefficients. Units are m^2/s.
      *
-     * @param ld   offset of rows in the storage
-     * @param d    output vector of diffusion coefficients. Units of m**2 / s
+     * The matrix is dimension m_nsp x m_nsp, where m_nsp is the number of
+     * species. The matrix is stored in row-major order, so that d[ld*j + i]
+     * contains the binary diffusion coefficient of species i with respect to
+     * species j.
+     *
+     * d[ld*j + i] = m_bdiff(i,j) / p
+     *
+     * @param ld   Inner stride for writing the two dimension diffusion
+     *             coefficients into a one dimensional vector
+     * @param d    Diffusion coefficient matrix (must be at least m_nsp * m_nsp
+     *             in length.
      */
     void getBinaryDiffCoeffs(const size_t ld, double* const d) override;
 
@@ -205,7 +213,7 @@ protected:
      * name of a file containing transport property parameters and a list of
      * species names.
      */
-    void getTransportData();
+    virtual void getTransportData();
 
     //! Corrections for polar-nonpolar binary diffusion coefficients
     /*!

samples/python/transport/high_pressure_transport.py

@@ -0,0 +1,116 @@
+"""
+High-Pressure transport using two models
+========================================
+
+Two high-pressure gas transport models are available in Cantera: the 'high-pressure'
+and the 'high-pressure-Chung' models. These models utilize critical fluid properties
+and other fluid-specific parameters to calculate transport properties at high pressures.
+These models are useful for fluids that are supercritical where ideal gas assumptions
+do not yield accurate results.
+
+Requires:  cantera >= 3.1.0
+
+.. tags:: Python, transport, non-ideal fluid
+"""
+import matplotlib.pyplot as plt
+import numpy as np
+import cantera as ct
+
+
+# Nist data for Methane at 350 K.
+nist_pressures = np.array([
+    5.,  6.,  7.,  8.,  9., 10., 11., 12., 13., 14., 15., 16., 17., 18., 19., 20., 21.,
+    22., 23., 24., 25., 26., 27., 28., 29., 30., 31., 32., 33., 34., 35., 36., 37., 38.,
+    39., 40., 41., 42., 43., 44., 45., 46., 47., 48., 49., 50., 51., 52., 53., 54., 55.,
+    56., 57., 58., 59., 60.])
+
+nist_viscosities = np.array([
+    1.3460e-05, 1.3660e-05, 1.3875e-05, 1.4106e-05, 1.4352e-05, 1.4613e-05, 1.4889e-05,
+    1.5179e-05, 1.5482e-05, 1.5798e-05, 1.6125e-05, 1.6463e-05, 1.6811e-05, 1.7167e-05,
+    1.7531e-05, 1.7901e-05, 1.8276e-05, 1.8656e-05, 1.9040e-05, 1.9426e-05, 1.9813e-05,
+    2.0202e-05, 2.0591e-05, 2.0980e-05, 2.1368e-05, 2.1755e-05, 2.2140e-05, 2.2523e-05,
+    2.2904e-05, 2.3283e-05, 2.3659e-05, 2.4032e-05, 2.4403e-05, 2.4771e-05, 2.5135e-05,
+    2.5497e-05, 2.5855e-05, 2.6211e-05, 2.6563e-05, 2.6913e-05, 2.7259e-05, 2.7603e-05,
+    2.7944e-05, 2.8281e-05, 2.8616e-05, 2.8949e-05, 2.9278e-05, 2.9605e-05, 2.9929e-05,
+    3.0251e-05, 3.0571e-05, 3.0888e-05, 3.1202e-05, 3.1514e-05, 3.1824e-05, 3.2132e-05])
+
+nist_thermal_conductivities = np.array([
+    0.044665, 0.045419, 0.046217, 0.047063, 0.047954, 0.048891, 0.04987, 0.050891,
+    0.051949, 0.05304, 0.05416, 0.055304, 0.056466, 0.057641, 0.058824, 0.06001,
+    0.061194, 0.062374, 0.063546, 0.064707, 0.065855, 0.066988, 0.068106, 0.069208,
+    0.070293, 0.071362, 0.072415, 0.073451, 0.074472, 0.075477, 0.076469, 0.077446,
+    0.07841, 0.079361, 0.0803, 0.081227, 0.082143, 0.083048, 0.083944, 0.084829,
+    0.085705, 0.086573, 0.087431, 0.088282, 0.089124, 0.089959, 0.090787, 0.091607,
+    0.092421, 0.093228, 0.094029, 0.094824, 0.095612, 0.096395, 0.097172, 0.097944])
+
+# %%
+# Create the gas object for the methane-CO2 system using reference state thermo from
+# the gri30 mechanism, species critical properties from `critical-properties.yaml`,
+# and the Peng-Robinson equation of state.
+phasedef = """
+  phases:
+  - name: methane_co2
+    species:
+    - gri30.yaml/species: [CH4, CO2]
+    thermo: Peng-Robinson
+    transport: mixture-averaged
+    state: {T: 300, P: 1 atm}
+"""
+gas = ct.Solution(yaml=phasedef)
+
+# Plot the difference between the high-pressure viscosity and thermal conductivity
+# models and the ideal gas model for Methane.
+
+pressures = np.linspace(101325, 6e7, 100)
+# Collect ideal viscosities and thermal conductivities
+ideal_viscosities = []
+ideal_thermal_conductivities = []
+for pressure in pressures:
+    gas.TPX = 350, pressure, 'CH4:1.0'
+    ideal_viscosities.append(gas.viscosity)
+    ideal_thermal_conductivities.append(gas.thermal_conductivity)
+
+# Collect real viscosities using the high-pressure-Chung
+gas.transport_model = 'high-pressure-Chung'
+real_viscosities_1 = []
+real_thermal_conductivities_1 = []
+for pressure in pressures:
+    gas.TPX = 350, pressure, 'CH4:1.0'
+    real_viscosities_1.append(gas.viscosity)
+    real_thermal_conductivities_1.append(gas.thermal_conductivity)
+
+# Collect real viscosities using the high-pressure model
+gas.transport_model = 'high-pressure'
+real_viscosities_2 = []
+real_thermal_conductivities_2 = []
+for pressure in pressures:
+    gas.TPX = 350, pressure, 'CH4:1.0'
+    real_viscosities_2.append(gas.viscosity)
+    real_thermal_conductivities_2.append(gas.thermal_conductivity)
+
+# %%
+# Plot the data
+# -------------
+mpa_to_pa = 1e6 # conversion factor from MPa to Pa
+fig, ax = plt.subplots()
+ax.plot(pressures, ideal_viscosities, label='Ideal Viscosity')
+ax.plot(pressures, real_viscosities_1, label='High-Pressure Viscosity (Chung)')
+ax.plot(pressures, real_viscosities_2, label='High-Pressure Viscosity')
+ax.plot(nist_pressures*mpa_to_pa, nist_viscosities, 'o', label='NIST Data')
+ax.set(xlabel='Pressure (Pa)', ylabel ='Viscosity  (Pa·s)',
+        title='Methane Viscosity Model Comparison')
+ax.legend()
+ax.grid(True)
+plt.show()
+
+# %%
+fig, ax = plt.subplots()
+ax.plot(pressures, ideal_thermal_conductivities, label='Ideal Thermal Conductivity')
+ax.plot(pressures, real_thermal_conductivities_1, label='High-Pressure Thermal Conductivity (Chung)')
+ax.plot(pressures, real_thermal_conductivities_2, label='High-Pressure Thermal Conductivity')
+ax.plot(nist_pressures*mpa_to_pa, nist_thermal_conductivities, 'o', label='NIST Data')
+ax.set(xlabel='Pressure (Pa)', ylabel ='Thermal Conductivity (W/m·K)',
+       title='Methane Thermal Conductivity Model Comparison')
+ax.legend()
+ax.grid(True)
+plt.show()

src/transport/MMCollisionInt.cpp

@@ -19,7 +19,7 @@ double MMCollisionInt::delta[8] = {0.0, 0.25, 0.50, 0.75, 1.0,
                                    1.5, 2.0, 2.5
                                   };
 
-double quadInterp(double x0, double* x, double* y)
+double MMCollisionInt::quadInterp(double x0, double* x, double* y)
 {
     double dx21 = x[1] - x[0];
     double dx32 = x[2] - x[1];
@@ -213,16 +213,16 @@ double MMCollisionInt::cstar_table[39*8] = {
     0.94444, 0.94444,0.94444,0.94444,0.94444,0.94444,0.94444,0.94444
 };
 
-void MMCollisionInt::init(double tsmin, double tsmax)
+void MMCollisionInt::init(double tstar_min, double tstar_max)
 {
     m_nmin = -1;
     m_nmax = -1;
 
     for (int n = 0; n < 37; n++) {
-        if (tsmin > tstar[n+1]) {
+        if (tstar_min > tstar[n+1]) {
             m_nmin = n;
         }
-        if (tsmax > tstar[n+1]) {
+        if (tstar_max > tstar[n+1]) {
             m_nmax = n+1;
         }
     }
@@ -270,7 +270,7 @@ double MMCollisionInt::fitDelta(int table, int ntstar, int degree, double* c)
     default:
         return 0.0;
     }
-    w[0] = -1.0;
+    w[0] = -1.0; // to activate weight values of unity
     return polyfit(8, degree, delta, begin, w.data(), c);
 }
 

src/transport/MMCollisionInt.h

@@ -15,9 +15,44 @@ namespace Cantera
 {
 
 //! Calculation of Collision integrals
-/*!
- * This class provides functions that interpolate the tabulated collision
- * integrals in Monchick and Mason @cite monchick1961.
+/**
+ * This class provides functions that interpolate the tabulated collision integrals in
+ * Monchick and Mason @cite monchick1961.
+ *
+ * The collision integrals computed by Monchick and Mason use the Stockmayer potential,
+ * which models a polar molecule as a spherical potential with a point dipole at the
+ * center). Equation 16 of Monchick and Mason @cite monchick1961 gives the potential
+ * as:
+ *
+ * @f[
+ *  \phi(r) = 4 \epsilon_0 \left[ \left(\frac{\sigma_0}{r}\right)^{12} - \left(\frac{\sigma_0}{r}\right)^6 + \delta \left(\frac{\sigma_0}{r}\right)^3 \right]
+ * @f]
+ *
+ * Where @f$ \epsilon_0 @f$ is the depth of the potential well, @f$ \sigma_0 @f$ is the
+ * distance at which the potential between the two molecules is zero, @f$ \delta @f$ is
+ * defined as:
+ *
+ * @f[
+ *  \delta = \frac{1}{4} (\mu^*)^2 \zeta \left( \theta_1, \theta_2, \phi \right)
+ * @f]
+ *
+ * @f$ \mu^* @f$ is the reduced dipole moment. @f$ \theta_1 @f$ , @f$ \theta_2 @f$ ,
+ * and @f$ \phi @f$ are angles related to trajectories of colliding molecules. In the
+ * work of Monchick and Mason, these details are not what is presented in the tables.
+ * Instead, the tables are presented as being functions of the reduced temperature,
+ * @f$ T^* @f$, and the @f$ \delta @f$ parameter. The reduced dipole moment,
+ * @f$ \mu^* @f$ is defined as:
+ *
+ * @f[
+ *  \mu^* = \frac{\mu}{\sqrt{\epsilon_0 \sigma_0^3}}
+ * @f]
+ *
+ * Where @f$ \mu @f$ is the dipole moment of the molecule and the other parameters
+ * have been defined earlier. This work considers only the collisions of like
+ * molecules, so only a single value is needed.
+ *
+ * The tabulated data comes from the averaged collision integrals in tables
+ * V through VIII of Monchick and Mason @cite monchick1961.
  *
  * @ingroup tranprops
  */
@@ -46,6 +81,7 @@ public:
 
 private:
     double fitDelta(int table, int ntstar, int degree, double* c);
+    double quadInterp(double x0, double* x, double* y);
 
     vector<vector<double>> m_o22poly;
     vector<vector<double>> m_apoly;
@@ -55,25 +91,30 @@ private:
     static double delta[8];
     static double tstar22[37];
 
-    //! Table of omega22 values from MM
+    //! Table of omega22 values
     static double omega22_table[37*8];
 
-    //! table of tstar values
+    //! T* values (reduced temperature)
     static double tstar[39];
 
-    //! astar table from MM
+    //! astar table
     static double astar_table[39*8];
 
-    //! bstar table from MM
+    //! bstar table
     static double bstar_table[39*8];
 
-    //! cstar table from MM
+    //! cstar table
     static double cstar_table[39*8];
 
     //! Log temp
     vector<double> m_logTemp;
 
+    //! Index of the tstar array that encompasses the minimum temperature
+    //! fitting range value of tsmin.
     int m_nmin;
+
+    //! Index of the tstar array that encompasses the maximum temperature
+    //! fitting range value of tsmax.
     int m_nmax;
 };
 

src/transport/TransportFactory.cpp

@@ -46,6 +46,7 @@ TransportFactory::TransportFactory()
     addDeprecatedAlias("water", "Water");
     reg("high-pressure", []() { return new HighPressureGasTransport(); });
     addDeprecatedAlias("high-pressure", "HighP");
+    reg("high-pressure-Chung", []() { return new ChungHighPressureGasTransport(); });
     m_CK_mode["CK_Mix"] = m_CK_mode["mixture-averaged-CK"] = true;
     m_CK_mode["CK_Multi"] = m_CK_mode["multicomponent-CK"] = true;
 }

test/data/HighPressureChungTest.csv

@@ -0,0 +1,100 @@
+1.013250e+05, 1.317510e-05, 3.304087e-02, 4.409307e-05, 1.607365e-05
+7.063621e+05, 1.320969e-05, 3.320920e-02, 6.324986e-06, 2.305705e-06
+1.311399e+06, 1.326275e-05, 3.344689e-02, 3.406843e-06, 1.241927e-06
+1.916436e+06, 1.333452e-05, 3.375287e-02, 2.331270e-06, 8.498390e-07
+2.521473e+06, 1.342518e-05, 3.412586e-02, 1.771873e-06, 6.459169e-07
+3.126511e+06, 1.353486e-05, 3.456439e-02, 1.428983e-06, 5.209202e-07
+3.731548e+06, 1.366365e-05, 3.506673e-02, 1.197286e-06, 4.364576e-07
+4.336585e+06, 1.381157e-05, 3.563097e-02, 1.030242e-06, 3.755634e-07
+4.941622e+06, 1.397858e-05, 3.625495e-02, 9.041021e-07, 3.295805e-07
+5.546659e+06, 1.416459e-05, 3.693632e-02, 8.054814e-07, 2.936294e-07
+6.151696e+06, 1.436943e-05, 3.767249e-02, 7.262600e-07, 2.647501e-07
+6.756733e+06, 1.459286e-05, 3.846072e-02, 6.612264e-07, 2.410429e-07
+7.361770e+06, 1.483458e-05, 3.929806e-02, 6.068826e-07, 2.212324e-07
+7.966808e+06, 1.509423e-05, 4.018141e-02, 5.607931e-07, 2.044310e-07
+8.571845e+06, 1.537138e-05, 4.110758e-02, 5.212100e-07, 1.900014e-07
+9.176882e+06, 1.566553e-05, 4.207325e-02, 4.868463e-07, 1.774745e-07
+9.781919e+06, 1.597614e-05, 4.307505e-02, 4.567336e-07, 1.664972e-07
+1.038696e+07, 1.630262e-05, 4.410959e-02, 4.301290e-07, 1.567988e-07
+1.099199e+07, 1.664433e-05, 4.517351e-02, 4.064532e-07, 1.481681e-07
+1.159703e+07, 1.700060e-05, 4.626348e-02, 3.852478e-07, 1.404379e-07
+1.220207e+07, 1.737074e-05, 4.737628e-02, 3.661454e-07, 1.334743e-07
+1.280710e+07, 1.775403e-05, 4.850881e-02, 3.488478e-07, 1.271687e-07
+1.341214e+07, 1.814977e-05, 4.965812e-02, 3.331109e-07, 1.214319e-07
+1.401718e+07, 1.855722e-05, 5.082147e-02, 3.187325e-07, 1.161905e-07
+1.462222e+07, 1.897568e-05, 5.199632e-02, 3.055440e-07, 1.113827e-07
+1.522725e+07, 1.940447e-05, 5.318034e-02, 2.934036e-07, 1.069571e-07
+1.583229e+07, 1.984292e-05, 5.437147e-02, 2.821911e-07, 1.028697e-07
+1.643733e+07, 2.029037e-05, 5.556785e-02, 2.718040e-07, 9.908317e-08
+1.704236e+07, 2.074624e-05, 5.676791e-02, 2.621544e-07, 9.556552e-08
+1.764740e+07, 2.120996e-05, 5.797029e-02, 2.531665e-07, 9.228908e-08
+1.825244e+07, 2.168098e-05, 5.917386e-02, 2.447745e-07, 8.922985e-08
+1.885748e+07, 2.215882e-05, 6.037773e-02, 2.369209e-07, 8.636694e-08
+1.946251e+07, 2.264304e-05, 6.158119e-02, 2.295557e-07, 8.368202e-08
+2.006755e+07, 2.313322e-05, 6.278372e-02, 2.226346e-07, 8.115901e-08
+2.067259e+07, 2.362899e-05, 6.398497e-02, 2.161186e-07, 7.878368e-08
+2.127762e+07, 2.413003e-05, 6.518474e-02, 2.099732e-07, 7.654343e-08
+2.188266e+07, 2.463604e-05, 6.638296e-02, 2.041676e-07, 7.442707e-08
+2.248770e+07, 2.514674e-05, 6.757967e-02, 1.986744e-07, 7.242459e-08
+2.309274e+07, 2.566192e-05, 6.877500e-02, 1.934691e-07, 7.052705e-08
+2.369777e+07, 2.618138e-05, 6.996916e-02, 1.885296e-07, 6.872639e-08
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test/data/HighPressureTest.csv

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test/data/methane_co2.yaml

@@ -0,0 +1,61 @@
+units: {length: cm, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: methane_co2
+  species: [CH4, CO2]
+  thermo: Peng-Robinson
+  kinetics: gas
+  transport: mixture-averaged
+  reactions: none
+  state:
+    T: 300
+    P: 1 atm
+species:
+- name: CH4
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+    note: L8/88
+  transport:
+    model: gas
+    geometry: nonlinear
+    well-depth: 141.4
+    diameter: 3.746
+    polarizability: 2.6
+    rotational-relaxation: 13.0
+  critical-parameters:
+    critical-temperature: 190.7
+    critical-pressure: 4.63e+06
+    critical-molar-volume: 0.0989
+    critical-compressibility: 0.288
+    acentric-factor: 0.011
+- name: CO2
+  composition: {C: 1, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
+      -4.83719697e+04, 9.90105222]
+    - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
+      -4.8759166e+04, 2.27163806]
+    note: L7/88
+  transport:
+    model: gas
+    geometry: linear
+    well-depth: 244.0
+    diameter: 3.763
+    polarizability: 2.65
+    rotational-relaxation: 2.1
+  critical-parameters:
+    critical-temperature: 304.2
+    critical-pressure: 7.39e+06
+    critical-molar-volume: 0.0948
+    critical-compressibility: 0.275
+    acentric-factor: 0.228

test/data/methane_co2_noCritProp.yaml

@@ -0,0 +1,60 @@
+units: {length: cm, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: methane_co2
+  species: [CH4, CO2]
+  thermo: Peng-Robinson
+  kinetics: gas
+  transport: mixture-averaged
+  reactions: none
+  state:
+    T: 300
+    P: 1 atm
+species:
+- name: CH4
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+    note: L8/88
+  transport:
+    model: gas
+    geometry: nonlinear
+    well-depth: 141.4
+    diameter: 3.746
+    polarizability: 2.6
+    rotational-relaxation: 13.0
+  critical-parameters:
+    critical-temperature: 190.7
+    critical-pressure: 4.63e+06
+    critical-molar-volume: 0.0989
+    critical-compressibility: 0.288
+    acentric-factor: 0.011
+- name: CO2
+  composition: {C: 1, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
+      -4.83719697e+04, 9.90105222]
+    - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
+      -4.8759166e+04, 2.27163806]
+    note: L7/88
+  transport:
+    model: gas
+    geometry: linear
+    well-depth: 244.0
+    diameter: 3.763
+    polarizability: 2.65
+    rotational-relaxation: 2.1
+  equation-of-state:
+    model: Peng-Robinson
+    a: 0
+    b: 0
+    acentric-factor: 0.228

test/data/transport_models_test.xml

@@ -48,17 +48,17 @@
     <transport model="CK_Multi"/>
   </phase>
   <phase id="HighP" dim="3">
-    <elementArray datasrc="elements.xml">H C</elementArray>
-    <speciesArray datasrc="gri30.xml#species_data">H H2 CH3 CH4</speciesArray>
+    <elementArray datasrc="elements.xml">H C O</elementArray>
+    <speciesArray datasrc="gri30.xml#species_data">CO2 CH4</speciesArray>
     <reactionArray datasrc="gri30.xml#reaction_data">
       <skip species="undeclared" third_bodies="undeclared"/>
     </reactionArray>
     <state>
       <temperature units="K">1200.0</temperature>
       <pressure units="Pa">2666.4473684210525</pressure>
-      <moleFractions>H:0.002, H2:0.988, CH3:0.0002, CH4:0.01</moleFractions>
+      <moleFractions>CO2: 0.988, CH4: 0.012</moleFractions>
     </state>
-    <thermo model="IdealGas"/>
+    <thermo model="RedlichKwong"/>
     <kinetics model="GasKinetics"/>
     <transport model="HighP"/>
   </phase>

test/data/transport_models_test.yaml

@@ -41,14 +41,13 @@ phases:
   state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04,
       CH4: 0.01}}
 - name: HighP
-  elements: [H, C]
+  elements: [H, C, O]
   species:
-  - gri30.yaml/species: [H, H2, CH3, CH4]
-  thermo: ideal-gas
+  - methane_co2.yaml/species: [CO2, CH4]
+  thermo: Redlich-Kwong
   transport: high-pressure
   skip-undeclared-third-bodies: true
   kinetics: gas
   reactions:
-  - gri30.yaml/reactions: declared-species
-  state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {H: 2.0e-03, H2: 0.988, CH3: 2.0e-04,
-      CH4: 0.01}}
+  - gri30.yaml/reactions: none
+  state: {T: 1200.0 K, P: 2666.4473684210525 Pa, X: {CO2: 0.988, CH4: 0.012}}

test/python/conftest.py

@@ -18,7 +18,7 @@ def pytest_addoption(parser):
         "--save-reference", action="store", default=None,
         help="Save the reference output files for specific tests. "
              "Options: diffusion, counterflow_premixed, counterflow_premixed_nonideal, "
-             "combustor, wall"
+             "combustor, wall, high_pressure_transport, high_pressure_chung_transport"
     )
 
 def pytest_configure(config):

test/python/test_transport.py

@@ -4,7 +4,9 @@ import pytest
 from pytest import approx
 
 import cantera as ct
-
+from .utilities import (
+    compareProfiles
+)
 
 class TestTransport:
 
@@ -176,7 +178,7 @@ class TestTransport:
         assert gas1.thermal_conductivity == approx(gas2.thermal_conductivity)
         assert gas1.multi_diff_coeffs == approx(gas2.multi_diff_coeffs)
 
-    def test_species_viscosities(self, phase):
+    def test_species_visosities(self, phase):
         for species_name in phase.species_names:
             # check that species viscosity matches overall for single-species
             # state
@@ -659,3 +661,119 @@ class TestIonGasTransportData:
         assert data['quadrupole-polarizability'] == approx(3.602)
 
         assert 'dispersion-coefficient' not in gas.species('CO2').transport.input_data
+
+
+class TestHighPressureGasTransport():
+    """
+    Note: to re-create the reference file:
+    (1) Set PYTHONPATH to build/python.
+    (2) Go into test/python directory and run:
+        pytest --save-reference=high_pressure_transport test_transport.py::TestHighPressureGasTransport::test_high_pressure_transport
+        pytest --save-reference=high_pressure_chung_transport test_transport.py::TestHighPressureGasTransport::test_high_pressure_chung_transport
+    (3) Compare the reference files created in the current working directory with
+        the ones in test/data and replace them if needed.
+    """
+
+    def test_failure_for_species_with_no_properties(self):
+        """
+        All species must have critical properties defined to use the high pressure
+        transport model. This test uses a YAML file with a specified value of the
+        a and b parameters for the Peng-Robinson equation of state, which should
+        be parsed by the thermo model and will set the critical properties to
+        non-physical values. These non-physical values should trigger an error
+        in the high-pressure transport model.
+        """
+        gas = ct.Solution('methane_co2_noCritProp.yaml')
+
+        with pytest.raises(ct.CanteraError, match="must have critical properties defined"):
+            gas.transport_model = 'high-pressure-Chung'
+
+        with pytest.raises(ct.CanteraError, match="must have critical properties defined"):
+            gas.transport_model = 'high-pressure'
+
+    def test_high_pressure_transport(self, request, test_data_path):
+        """
+        This test compares the viscosity and thermal conductivities of a mixture of
+        CH4 and CO2 over a range of pressures using the high-pressure transport
+        model and compares the results to a reference file. This is a regression test.
+        """
+        referenceFile = "HighPressureTest.csv"
+
+        phasedef = """
+        phases:
+        - name: methane_co2
+          species:
+          - gri30.yaml/species: [CH4, CO2]
+          thermo: Peng-Robinson
+          transport: mixture-averaged
+          state: {T: 300, P: 1 atm}
+        """
+        gas = ct.Solution(yaml=phasedef)
+        gas.transport_model = 'high-pressure'
+
+        pressures = np.linspace(101325, 6e7, 100)
+        # Collect viscosities and thermal conductivities
+        viscosities = []
+        thermal_conductivities = []
+        diffusion_coefficients = []
+        for pressure in pressures:
+            gas.TPX = 350, pressure, 'CH4:0.755, CO2:0.245'
+            viscosities.append(gas.viscosity)
+            thermal_conductivities.append(gas.thermal_conductivity)
+            diffusion_coefficients.append(gas.mix_diff_coeffs)
+
+        data = np.empty((len(viscosities), 3+ len(diffusion_coefficients[0])))
+        data[:,0] = pressures
+        data[:,1] = viscosities
+        data[:,2] = thermal_conductivities
+        for i in range(len(diffusion_coefficients[0])):
+            data[:,3+i] = [d[i] for d in diffusion_coefficients]
+
+        saveReference = request.config.getoption("--save-reference")
+        if saveReference == 'high_pressure_transport':
+            np.savetxt(referenceFile, data, '%11.6e', ', ')
+        else:
+            bad = compareProfiles(test_data_path / referenceFile, data,
+                                  rtol=1e-2, atol=1e-8, xtol=1e-2)
+            assert not bad, bad
+
+    def test_high_pressure_chung_transport(self, request, test_data_path):
+        referenceFile = "HighPressureChungTest.csv"
+
+        phasedef = """
+        phases:
+        - name: methane_co2
+          species:
+          - gri30.yaml/species: [CH4, CO2]
+          thermo: Peng-Robinson
+          transport: mixture-averaged
+          state: {T: 300, P: 1 atm}
+        """
+        gas = ct.Solution(yaml=phasedef)
+        gas.transport_model = 'high-pressure-Chung'
+
+        pressures = np.linspace(101325, 6e7, 100)
+        # Collect viscosities and thermal conductivities
+        viscosities = []
+        thermal_conductivities = []
+        diffusion_coefficients = []
+        for pressure in pressures:
+            gas.TPX = 350, pressure, 'CH4:0.755, CO2:0.245'
+            viscosities.append(gas.viscosity)
+            thermal_conductivities.append(gas.thermal_conductivity)
+            diffusion_coefficients.append(gas.mix_diff_coeffs)
+
+        data = np.empty((len(viscosities), 3+gas.n_species))
+        data[:,0] = pressures
+        data[:,1] = viscosities
+        data[:,2] = thermal_conductivities
+        for i in range(len(diffusion_coefficients[0])):
+            data[:,3+i] = [d[i] for d in diffusion_coefficients]
+
+        saveReference = request.config.getoption("--save-reference")
+        if saveReference == 'high_pressure_chung_transport':
+            np.savetxt(referenceFile, data, '%11.6e', ', ')
+        else:
+            bad = compareProfiles(test_data_path / referenceFile, data,
+                                  rtol=1e-2, atol=1e-8, xtol=1e-2)
+            assert not bad, bad