PlasmaPhase.cpp

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//! @file PlasmaPhase.cpp
 
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
 
#include "cantera/thermo/PlasmaPhase.h"
#include <boost/math/special_functions/gamma.hpp>
#include "cantera/thermo/Species.h"
#include "cantera/base/global.h"
#include "cantera/numerics/funcs.h"
 
namespace Cantera {
 
PlasmaPhase::PlasmaPhase(const string& inputFile, const string& id_)
{
    initThermoFile(inputFile, id_);
 
    // initial grid
    m_electronEnergyLevels = Eigen::ArrayXd::LinSpaced(m_nPoints, 0.0, 1.0);
 
    // initial electron temperature
    setElectronTemperature(temperature());
}
 
void PlasmaPhase::updateElectronEnergyDistribution()
{
    if (m_distributionType == "discretized") {
        throw CanteraError("PlasmaPhase::updateElectronEnergyDistribution",
            "Invalid for discretized electron energy distribution.");
    } else if (m_distributionType == "isotropic") {
        setIsotropicElectronEnergyDistribution();
    }
    electronEnergyDistributionChanged();
}
 
void PlasmaPhase::normalizeElectronEnergyDistribution() {
    Eigen::ArrayXd eps32 = m_electronEnergyLevels.pow(3./2.);
    double norm = 2./3. * numericalQuadrature(m_quadratureMethod,
                                              m_electronEnergyDist, eps32);
    if (norm < 0.0) {
        throw CanteraError("PlasmaPhase::normalizeElectronEnergyDistribution",
                           "The norm is negative. This might be caused by bad "
                           "electron energy distribution");
    }
    m_electronEnergyDist /= norm;
}
 
void PlasmaPhase::setElectronEnergyDistributionType(const string& type)
{
    if (type == "discretized" ||
        type == "isotropic") {
        m_distributionType = type;
    } else {
        throw CanteraError("PlasmaPhase::setElectronEnergyDistributionType",
            "Unknown type for electron energy distribution.");
    }
}
 
void PlasmaPhase::setIsotropicElectronEnergyDistribution()
{
    m_electronEnergyDist.resize(m_nPoints);
    double x = m_isotropicShapeFactor;
    double gamma1 = boost::math::tgamma(3.0 / 2.0 * x);
    double gamma2 = boost::math::tgamma(5.0 / 2.0 * x);
    double c1 = x * std::pow(gamma2, 1.5) / std::pow(gamma1, 2.5);
    double c2 = x * std::pow(gamma2 / gamma1, x);
    m_electronEnergyDist =
        c1 * m_electronEnergyLevels.sqrt() /
        std::pow(meanElectronEnergy(), 1.5) *
        (-c2 * (m_electronEnergyLevels /
        meanElectronEnergy()).pow(x)).exp();
    checkElectronEnergyDistribution();
}
 
void PlasmaPhase::setElectronTemperature(const double Te) {
    m_electronTemp = Te;
    updateElectronEnergyDistribution();
}
 
void PlasmaPhase::setMeanElectronEnergy(double energy) {
    m_electronTemp = 2.0 / 3.0 * energy * ElectronCharge / Boltzmann;
    updateElectronEnergyDistribution();
}
 
void PlasmaPhase::setElectronEnergyLevels(const double* levels, size_t length)
{
    m_nPoints = length;
    m_electronEnergyLevels = Eigen::Map<const Eigen::ArrayXd>(levels, length);
    checkElectronEnergyLevels();
    electronEnergyLevelChanged();
    updateElectronEnergyDistribution();
}
 
void PlasmaPhase::electronEnergyDistributionChanged()
{
    m_distNum++;
}
 
void PlasmaPhase::electronEnergyLevelChanged()
{
    m_levelNum++;
}
 
void PlasmaPhase::checkElectronEnergyLevels() const
{
    Eigen::ArrayXd h = m_electronEnergyLevels.tail(m_nPoints - 1) -
                       m_electronEnergyLevels.head(m_nPoints - 1);
    if (m_electronEnergyLevels[0] < 0.0 || (h <= 0.0).any()) {
        throw CanteraError("PlasmaPhase::checkElectronEnergyLevels",
            "Values of electron energy levels need to be positive and "
            "monotonically increasing.");
    }
}
 
void PlasmaPhase::checkElectronEnergyDistribution() const
{
    Eigen::ArrayXd h = m_electronEnergyLevels.tail(m_nPoints - 1) -
                       m_electronEnergyLevels.head(m_nPoints - 1);
    if ((m_electronEnergyDist < 0.0).any()) {
        throw CanteraError("PlasmaPhase::checkElectronEnergyDistribution",
            "Values of electron energy distribution cannot be negative.");
    }
    if (m_electronEnergyDist[m_nPoints - 1] > 0.01) {
        warn_user("PlasmaPhase::checkElectronEnergyDistribution",
        "The value of the last element of electron energy distribution exceed 0.01. "
        "This indicates that the value of electron energy level is not high enough "
        "to contain the isotropic distribution at mean electron energy of "
        "{} eV", meanElectronEnergy());
    }
}
 
void PlasmaPhase::setDiscretizedElectronEnergyDist(const double* levels,
                                                const double* dist,
                                                size_t length)
{
    m_distributionType = "discretized";
    m_nPoints = length;
    m_electronEnergyLevels =
        Eigen::Map<const Eigen::ArrayXd>(levels, length);
    m_electronEnergyDist =
        Eigen::Map<const Eigen::ArrayXd>(dist, length);
    checkElectronEnergyLevels();
    if (m_do_normalizeElectronEnergyDist) {
        normalizeElectronEnergyDistribution();
    }
    checkElectronEnergyDistribution();
    updateElectronTemperatureFromEnergyDist();
    electronEnergyLevelChanged();
    electronEnergyDistributionChanged();
}
 
void PlasmaPhase::setDiscretizedElectronEnergyDist(const double* dist,
                                                   size_t length)
{
    m_distributionType = "discretized";
    m_nPoints = length;
    m_electronEnergyDist =
        Eigen::Map<const Eigen::ArrayXd>(dist, length);
    checkElectronEnergyLevels();
    if (m_do_normalizeElectronEnergyDist) {
        normalizeElectronEnergyDistribution();
    }
    checkElectronEnergyDistribution();
    updateElectronTemperatureFromEnergyDist();
    electronEnergyDistributionChanged();
}
 
void PlasmaPhase::updateElectronTemperatureFromEnergyDist()
{
    // calculate mean electron energy and electron temperature
    Eigen::ArrayXd eps52 = m_electronEnergyLevels.pow(5./2.);
    double epsilon_m = 2.0 / 5.0 * numericalQuadrature(m_quadratureMethod,
                                                       m_electronEnergyDist, eps52);
    m_electronTemp = 2.0 / 3.0 * epsilon_m * ElectronCharge / Boltzmann;
}
 
void PlasmaPhase::setIsotropicShapeFactor(double x) {
    m_isotropicShapeFactor = x;
    setIsotropicElectronEnergyDistribution();
}
 
void PlasmaPhase::getParameters(AnyMap& phaseNode) const
{
    IdealGasPhase::getParameters(phaseNode);
    AnyMap eedf;
    eedf["type"] = m_distributionType;
    vector<double> levels(m_nPoints);
    Eigen::Map<Eigen::ArrayXd>(levels.data(), m_nPoints) = m_electronEnergyLevels;
    eedf["energy-levels"] = levels;
    if (m_distributionType == "isotropic") {
        eedf["shape-factor"] = m_isotropicShapeFactor;
        eedf["mean-electron-energy"].setQuantity(meanElectronEnergy(), "eV");
    } else if (m_distributionType == "discretized") {
        vector<double> dist(m_nPoints);
        Eigen::Map<Eigen::ArrayXd>(dist.data(), m_nPoints) = m_electronEnergyDist;
        eedf["distribution"] = dist;
        eedf["normalize"] = m_do_normalizeElectronEnergyDist;
    }
    phaseNode["electron-energy-distribution"] = std::move(eedf);
}
 
void PlasmaPhase::setParameters(const AnyMap& phaseNode, const AnyMap& rootNode)
{
    IdealGasPhase::setParameters(phaseNode, rootNode);
    if (phaseNode.hasKey("electron-energy-distribution")) {
        const AnyMap eedf = phaseNode["electron-energy-distribution"].as<AnyMap>();
        m_distributionType = eedf["type"].asString();
        if (m_distributionType == "isotropic") {
            if (eedf.hasKey("shape-factor")) {
                setIsotropicShapeFactor(eedf["shape-factor"].asDouble());
            } else {
                throw CanteraError("PlasmaPhase::setParameters",
                    "isotropic type requires shape-factor key.");
            }
            if (eedf.hasKey("mean-electron-energy")) {
                double energy = eedf.convert("mean-electron-energy", "eV");
                setMeanElectronEnergy(energy);
            } else {
                throw CanteraError("PlasmaPhase::setParameters",
                    "isotropic type requires electron-temperature key.");
            }
            if (eedf.hasKey("energy-levels")) {
                setElectronEnergyLevels(eedf["energy-levels"].asVector<double>().data(),
                                        eedf["energy-levels"].asVector<double>().size());
            }
            setIsotropicElectronEnergyDistribution();
        } else if (m_distributionType == "discretized") {
            if (!eedf.hasKey("energy-levels")) {
                throw CanteraError("PlasmaPhase::setParameters",
                    "Cannot find key energy-levels.");
            }
            if (!eedf.hasKey("distribution")) {
                throw CanteraError("PlasmaPhase::setParameters",
                    "Cannot find key distribution.");
            }
            if (eedf.hasKey("normalize")) {
                enableNormalizeElectronEnergyDist(eedf["normalize"].asBool());
            }
            setDiscretizedElectronEnergyDist(eedf["energy-levels"].asVector<double>().data(),
                                             eedf["distribution"].asVector<double>().data(),
                                             eedf["energy-levels"].asVector<double>().size());
        }
    }
}
 
bool PlasmaPhase::addSpecies(shared_ptr<Species> spec)
{
    bool added = IdealGasPhase::addSpecies(spec);
    size_t k = m_kk - 1;
 
    if (spec->composition.find("E") != spec->composition.end() &&
        spec->composition.size() == 1 &&
        spec->composition["E"] == 1) {
        if (m_electronSpeciesIndex == npos) {
            m_electronSpeciesIndex = k;
        } else {
            throw CanteraError("PlasmaPhase::addSpecies",
                               "Cannot add species, {}. "
                               "Only one electron species is allowed.", spec->name);
        }
    }
    return added;
}
 
void PlasmaPhase::initThermo()
{
    IdealGasPhase::initThermo();
    // check electron species
    if (m_electronSpeciesIndex == npos) {
        throw CanteraError("PlasmaPhase::initThermo",
                           "No electron species found.");
    }
}
 
void PlasmaPhase::updateThermo() const
{
    IdealGasPhase::updateThermo();
    static const int cacheId = m_cache.getId();
    CachedScalar cached = m_cache.getScalar(cacheId);
    double tempNow = temperature();
    double electronTempNow = electronTemperature();
    size_t k = m_electronSpeciesIndex;
    // If the electron temperature has changed since the last time these
    // properties were computed, recompute them.
    if (cached.state1 != tempNow || cached.state2 != electronTempNow) {
        m_spthermo.update_single(k, electronTemperature(),
                &m_cp0_R[k], &m_h0_RT[k], &m_s0_R[k]);
        cached.state1 = tempNow;
        cached.state2 = electronTempNow;
    }
    // update the species Gibbs functions
    m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
}
 
double PlasmaPhase::enthalpy_mole() const {
    double value = IdealGasPhase::enthalpy_mole();
    value += GasConstant * (electronTemperature() - temperature()) *
             moleFraction(m_electronSpeciesIndex) *
             m_h0_RT[m_electronSpeciesIndex];
    return value;
}
 
void PlasmaPhase::getGibbs_ref(double* g) const
{
    IdealGasPhase::getGibbs_ref(g);
    g[m_electronSpeciesIndex] *= electronTemperature() / temperature();
}
 
void PlasmaPhase::getStandardVolumes_ref(double* vol) const
{
    IdealGasPhase::getStandardVolumes_ref(vol);
    vol[m_electronSpeciesIndex] *= electronTemperature() / temperature();
}
 
void PlasmaPhase::getPartialMolarEnthalpies(double* hbar) const
{
    IdealGasPhase::getPartialMolarEnthalpies(hbar);
    hbar[m_electronSpeciesIndex] *= electronTemperature() / temperature();
}
 
void PlasmaPhase::getPartialMolarEntropies(double* sbar) const
{
    IdealGasPhase::getPartialMolarEntropies(sbar);
    double logp = log(pressure());
    double logpe = log(electronPressure());
    sbar[m_electronSpeciesIndex] += GasConstant * (logp - logpe);
}
 
void PlasmaPhase::getPartialMolarIntEnergies(double* ubar) const
{
    const vector<double>& _h = enthalpy_RT_ref();
    for (size_t k = 0; k < m_kk; k++) {
        ubar[k] = RT() * (_h[k] - 1.0);
    }
    size_t k = m_electronSpeciesIndex;
    ubar[k] = RTe() * (_h[k] - 1.0);
}
 
void PlasmaPhase::getChemPotentials(double* mu) const
{
    IdealGasPhase::getChemPotentials(mu);
    size_t k = m_electronSpeciesIndex;
    double xx = std::max(SmallNumber, moleFraction(k));
    mu[k] += (RTe() - RT()) * log(xx);
}
 
void PlasmaPhase::getStandardChemPotentials(double* muStar) const
{
    IdealGasPhase::getStandardChemPotentials(muStar);
    size_t k = m_electronSpeciesIndex;
    muStar[k] -= log(pressure() / refPressure()) * RT();
    muStar[k] += log(electronPressure() / refPressure()) * RTe();
}
 
void PlasmaPhase::getEntropy_R(double* sr) const
{
    const vector<double>& _s = entropy_R_ref();
    copy(_s.begin(), _s.end(), sr);
    double tmp = log(pressure() / refPressure());
    for (size_t k = 0; k < m_kk; k++) {
        if (k != m_electronSpeciesIndex) {
            sr[k] -= tmp;
        } else {
            sr[k] -= log(electronPressure() / refPressure());
        }
    }
}
 
void PlasmaPhase::getGibbs_RT(double* grt) const
{
    const vector<double>& gibbsrt = gibbs_RT_ref();
    copy(gibbsrt.begin(), gibbsrt.end(), grt);
    double tmp = log(pressure() / refPressure());
    for (size_t k = 0; k < m_kk; k++) {
        if (k != m_electronSpeciesIndex) {
            grt[k] += tmp;
        } else {
            grt[k] += log(electronPressure() / refPressure());
        }
    }
}
 
}