Redesign of Millikan-White model classes and OmegaVT

docs/bibliography.bib

@@ -32,6 +32,19 @@ @article{Devoto1973
     pages = {616}
 }
 
+@techreport{Gnoffo1989,
+  type = {Technical Paper},
+  title = {Conservation Equations and Physical Models for Hypersonic Air Flows in Thermal and Chemical Nonequilibrium},
+  timestamp = {2014-11-13T20:28:41Z},
+  number = {2867},
+  institution = {NASA},
+  author = {Gnoffo, Peter A. and Gupta, Roop N. and Shinn, Judy L.},
+  month = feb,
+  year = {1989},
+  pages = {65},
+  file = {19890006744.pdf:/ZoteroDB/storage/8Q62P7FU/19890006744.pdf:application/pdf}
+}
+
 @article{Laricchiuta2007,
     author = {A. Laricchiuta and G. Colonna and D. Bruno and R. Celiberto and C. Gorse and F. Pirani and M. Capitelli},
     title = {Classical transport collision integrals for a Lennard-Jones like phenomenological model potential},
@@ -62,6 +75,22 @@ @techreport{McBride1996
 	url= {http://www.grc.nasa.gov/WWW/CEAWeb/RP-1311-P2.pdf}
 }
 
+@article{Millikan1963,
+    title = {Systematics of {{Vibrational Relaxation}}},
+    volume = {39},
+    issn = {00219606},
+    doi = {10.1063/1.1734182},
+    language = {en},
+    timestamp = {2014-11-13T08:05:38Z},
+    number = {12},
+    urldate = {2014-11-11},
+    journal = {The Journal of Chemical Physics},
+    author = {Millikan, Roger C. and White, Donald R.},
+    year = {1963},
+    pages = {3209},
+    file = {Millikan1963.pdf:/ZoteroDB/storage/4BEG6H5E/Millikan1963.pdf:application/pdf}
+}
+
 @article{Murphy1995,
     author = {A. B. Murphy},
     title = {Transport Coefficients of Air, Argon-Air, Nitrogen-Air, and Oxygen-Air Plasmas},

src/thermo/CMakeLists.txt

@@ -24,6 +24,7 @@ add_sources(mutation++
     ChemNonEqTTvStateModel.cpp
     Composition.cpp
     EquilStateModel.cpp
+    HarmonicOscillator.cpp
     MultiPhaseEquilSolver.cpp
     Nasa7Polynomial.cpp
     Nasa9Polynomial.cpp
@@ -41,6 +42,7 @@ add_sources(mutation++
 
 add_headers(mutation++
     Composition.h
+    HarmonicOscillator.h
     MultiPhaseEquilSolver.h
     ParticleRRHO.h
     Species.h

src/thermo/HarmonicOscillator.cpp

@@ -0,0 +1,91 @@
+/*
+ * Copyright 2014-2021 von Karman Institute for Fluid Dynamics (VKI)
+ *
+ * This file is part of MUlticomponent Thermodynamic And Transport
+ * properties for IONized gases in C++ (Mutation++) software package.
+ *
+ * Mutation++ is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU Lesser General Public License as
+ * published by the Free Software Foundation, either version 3 of the
+ * License, or (at your option) any later version.
+ *
+ * Mutation++ is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with Mutation++.  If not, see
+ * <http://www.gnu.org/licenses/>.
+ */
+
+#include "HarmonicOscillator.h"
+#include "Utilities.h"
+
+#include <cassert>
+#include <cmath>
+#include <iterator>
+#include <sstream>
+
+namespace Mutation {
+    namespace Thermodynamics {
+
+double HarmonicOscillator::energy(double T) const
+{
+    assert(T > 0.0);
+
+    double energy = 0.0;
+    for (auto theta: m_characteristic_temps)
+        energy += theta / (std::exp(theta/T) - 1.0);
+    return energy;
+}
+
+
+struct HarmonicOscillatorDB::Data
+{
+    Utilities::IO::XmlDocument document;
+
+    Data(std::string file_path) : document(file_path) { }
+};
+
+HarmonicOscillatorDB::HarmonicOscillatorDB() :
+    HarmonicOscillatorDB(Utilities::databaseFileName("species.xml", "thermo")) 
+{ }
+
+HarmonicOscillatorDB::HarmonicOscillatorDB(std::string file_path) :
+    m_data(std::make_shared<Data>(file_path))
+{ }
+
+HarmonicOscillator HarmonicOscillatorDB::create(
+    std::string species_name) const
+{
+    auto& root = m_data->document.root();
+    auto iter = root.findTagWithAttribute("species", "name", species_name);
+
+    if (iter == root.end())
+        return {};
+
+    // Find thermodynamic data
+    auto thermo_iter = iter->findTagWithAttribute("thermodynamics", "type", "RRHO");
+    if (thermo_iter == iter->end())
+        return {};
+
+    // Find vibrational temperature data
+    iter = thermo_iter->findTag("vibrational_temperatures");
+    if (iter == thermo_iter->end())
+        return {};
+
+    // Split into individual temperatures
+    std::istringstream ss(iter->text());
+    std::vector<double> temps;
+
+    std::copy(
+        std::istream_iterator<double>(ss), std::istream_iterator<double>(),
+        std::back_inserter(temps)
+    );
+
+    return { temps };
+}
+
+    } // namespace Thermodynamics
+} // namespace Mutation

src/thermo/HarmonicOscillator.h

@@ -0,0 +1,84 @@
+/*
+ * Copyright 2014-2021 von Karman Institute for Fluid Dynamics (VKI)
+ *
+ * This file is part of MUlticomponent Thermodynamic And Transport
+ * properties for IONized gases in C++ (Mutation++) software package.
+ *
+ * Mutation++ is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU Lesser General Public License as
+ * published by the Free Software Foundation, either version 3 of the
+ * License, or (at your option) any later version.
+ *
+ * Mutation++ is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with Mutation++.  If not, see
+ * <http://www.gnu.org/licenses/>.
+ */
+
+#ifndef THERMO_HARMONIC_OSCILLATOR_H
+#define THERMO_HARMONIC_OSCILLATOR_H
+
+#include <memory>
+#include <string>
+#include <vector>
+
+namespace Mutation {
+    namespace Thermodynamics {
+
+/**
+ * Computes vibrator energy based on harmonic-oscillator model.
+ */
+class HarmonicOscillator
+{
+public:
+    /// Default oscillator with zero energy.
+    HarmonicOscillator() { }
+
+    /// Construct with list of characteristic temperatures in K.
+    template <typename Container>
+    HarmonicOscillator(const Container&);
+
+    /// Returns energy of vibrator in K at given temperature in K.
+    double energy(double T) const;
+
+    /// Convience function to access characteristic temperatures in K.
+    const std::vector<double>& characteristicTemperatures() const {
+        return m_characteristic_temps;
+    }
+
+private:
+    std::vector<double> m_characteristic_temps;
+};
+
+template <typename Container>
+HarmonicOscillator::HarmonicOscillator(const Container& temps) :
+    m_characteristic_temps(std::begin(temps), std::end(temps))
+{ }
+
+
+class HarmonicOscillatorDB
+{
+public:
+    /// Constructs the database using default file path.
+    HarmonicOscillatorDB();
+
+    /// Constructs the database using given file path.
+    HarmonicOscillatorDB(std::string file_path);
+
+    /// Creates a new harmonic oscillator associated with given species name.
+    HarmonicOscillator create(std::string species_name) const;
+
+private:
+    struct Data;
+    std::shared_ptr<Data> m_data;
+};
+
+    } // namespace Thermodynamics
+} // namespace Mutation
+
+
+#endif // THERMO_HARMONIC_OSCILLATOR_H