ElectronCollisionPlasmaRate.cpp

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//! @file ElectronCollisionPlasmaRate.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/kinetics/ElectronCollisionPlasmaRate.h"
#include "cantera/kinetics/Reaction.h"
#include "cantera/kinetics/Kinetics.h"
#include "cantera/thermo/PlasmaPhase.h"
#include "cantera/numerics/funcs.h"
 
namespace Cantera
{
 
ElectronCollisionPlasmaData::ElectronCollisionPlasmaData()
{
    energyLevels.assign(1, 0.0);
    distribution.assign(1, 0.0);
}
 
bool ElectronCollisionPlasmaData::update(const ThermoPhase& phase, const Kinetics& kin)
{
    const PlasmaPhase& pp = dynamic_cast<const PlasmaPhase&>(phase);
 
    // The distribution number dictates whether the rate should be updated.
    // Three scenarios involving changes of the distribution number:
    // 1. Change of the electron energy levels
    // 2. Change of the electron energy distribution
    // 3. Combined changes of one and two
    if (pp.distributionNumber() == m_dist_number) {
        return false;
    }
 
    // Update distribution
    m_dist_number = pp.distributionNumber();
    distribution.resize(pp.nElectronEnergyLevels());
    pp.getElectronEnergyDistribution(distribution.data());
 
    // Update energy levels
    if (pp.levelNumber() != levelNumber || energyLevels.empty()) {
        levelNumber = pp.levelNumber();
        energyLevels.resize(pp.nElectronEnergyLevels());
        pp.getElectronEnergyLevels(energyLevels.data());
    }
    return true;
}
 
void ElectronCollisionPlasmaRate::setParameters(const AnyMap& node, const UnitStack& rate_units)
{
    ReactionRate::setParameters(node, rate_units);
    if (!node.hasKey("energy-levels") && !node.hasKey("cross-sections")) {
        return;
    }
 
    if (node.hasKey("kind")) {
        m_kind = node["kind"].asString();
    }
    if (node.hasKey("target")) {
        m_target = node["target"].asString();
    }
    if (node.hasKey("product")) {
        m_product = node["product"].asString();
    }
 
    m_energyLevels = node["energy-levels"].asVector<double>();
    m_crossSections = node["cross-sections"].asVector<double>(m_energyLevels.size());
    m_threshold = node.getDouble("threshold", 0.0);
}
 
void ElectronCollisionPlasmaRate::getParameters(AnyMap& node) const {
    node["type"] = type();
    node["energy-levels"] = m_energyLevels;
    node["cross-sections"] = m_crossSections;
    if (!m_kind.empty()) {
        node["kind"] = m_kind;
    }
}
 
void ElectronCollisionPlasmaRate::updateInterpolatedCrossSection(
    const vector<double>& sharedLevels) {
    m_crossSectionsInterpolated.clear();
    m_crossSectionsInterpolated.reserve(sharedLevels.size());
    for (double level : sharedLevels) {
        m_crossSectionsInterpolated.emplace_back(linearInterp(level,
                                            m_energyLevels, m_crossSections));
    }
}
 
double ElectronCollisionPlasmaRate::evalFromStruct(
    const ElectronCollisionPlasmaData& shared_data)
{
    // Interpolate cross-sections data to the energy levels of
    // the electron energy distribution function when the EEDF from the phase changes
    if (m_levelNumber != shared_data.levelNumber) {
        m_crossSectionsInterpolated.clear();
        for (double level : shared_data.energyLevels) {
            m_crossSectionsInterpolated.push_back(linearInterp(level,
                                                  m_energyLevels, m_crossSections));
        }
        m_levelNumber = shared_data.levelNumber;
    }
 
    AssertThrowMsg(m_crossSectionsInterpolated.size() == shared_data.distribution.size(),
        "ECPR:evalFromStruct", "Size mismatch: len(interp) = {}, len(distrib) = {}",
        m_crossSectionsInterpolated.size(), shared_data.distribution.size());
 
    // Map cross sections to Eigen::ArrayXd
    auto cs_array = Eigen::Map<const Eigen::ArrayXd>(
        m_crossSectionsInterpolated.data(), m_crossSectionsInterpolated.size()
    );
 
    // Map energyLevels in Eigen::ArrayXd
    auto eps = Eigen::Map<const Eigen::ArrayXd>(
        shared_data.energyLevels.data(), shared_data.energyLevels.size()
    );
 
    // Map energyLevels in Eigen::ArrayXd
    auto distribution = Eigen::Map<const Eigen::ArrayXd>(
        shared_data.distribution.data(), shared_data.distribution.size()
    );
 
    // unit in kmol/m3/s
    return pow(2.0 * ElectronCharge / ElectronMass, 0.5) * Avogadro *
           simpson(eps.cwiseProduct(distribution.cwiseProduct(cs_array)), eps);
}
 
void ElectronCollisionPlasmaRate::modifyRateConstants(
    const ElectronCollisionPlasmaData& shared_data, double& kf, double& kr)
{
    if (kr == 0.0) {
        // The reverse rate constant is only for reversible reactions
        // kr = 0.0 indicates that the reaction is irreversible
        return;
    }
 
    // Interpolate cross-sections data to the energy levels of
    // the electron energy distribution function
    if (m_levelNumberSuperelastic != shared_data.levelNumber) {
        // super elastic collision energy levels and cross-sections
        vector<double> superElasticEnergyLevels{0.0};
        m_crossSectionsOffset.resize(shared_data.energyLevels.size());
        for (size_t i = 1; i < m_energyLevels.size(); i++) {
            // The energy levels are offset by the first energy level (threshold)
            superElasticEnergyLevels.push_back(m_energyLevels[i] - m_energyLevels[0]);
        }
        for (size_t i = 0; i < shared_data.energyLevels.size(); i++) {
            // The interpolated super-elastic cross section is evaluated
            // at the shared energy grid
            m_crossSectionsOffset[i] = linearInterp(shared_data.energyLevels[i],
                                                        superElasticEnergyLevels,
                                                        m_crossSections);
        }
        m_levelNumberSuperelastic = shared_data.levelNumber;
    }
 
    // Map energyLevels in Eigen::ArrayXd
    auto eps = Eigen::Map<const Eigen::ArrayXd>(
        shared_data.energyLevels.data(), shared_data.energyLevels.size()
    );
 
    // Map energyLevels in Eigen::ArrayXd
    auto distribution = Eigen::Map<const Eigen::ArrayXd>(
        shared_data.distribution.data(), shared_data.distribution.size()
    );
 
    // unit in kmol/m3/s
    kr = pow(2.0 * ElectronCharge / ElectronMass, 0.5) * Avogadro *
         simpson((eps + m_energyLevels[0]).cwiseProduct(
         distribution.cwiseProduct(m_crossSectionsOffset)), eps);
}
 
void ElectronCollisionPlasmaRate::setContext(const Reaction& rxn, const Kinetics& kin)
{
    const ThermoPhase& thermo = kin.thermo();
    // get electron species name
    string electronName;
    if (thermo.type() == "plasma") {
        electronName = dynamic_cast<const PlasmaPhase&>(thermo).electronSpeciesName();
    } else {
        throw CanteraError("ElectronCollisionPlasmaRate::setContext",
                           "ElectronCollisionPlasmaRate requires plasma phase");
    }
 
    // Number of reactants needs to be two
    if (rxn.reactants.size() != 2) {
        throw InputFileError("ElectronCollisionPlasmaRate::setContext", rxn.input,
            "ElectronCollisionPlasmaRate requires exactly two reactants");
    }
 
    // Must have only one electron
    // @todo add electron-electron collision rate
    if (rxn.reactants.at(electronName) != 1) {
        throw InputFileError("ElectronCollisionPlasmaRate::setContext", rxn.input,
            "ElectronCollisionPlasmaRate requires one and only one electron");
    }
 
    // Determine the "kind" of collision if not specified explicitly
    if (m_kind.empty()) {
        m_kind = "excitation"; // default
        if (rxn.reactants == rxn.products) {
            m_kind = "effective";
        } else {
            for (const auto& [p, stoich] : rxn.products) {
                if (p == electronName) {
                    continue;
                }
                double q = thermo.charge(thermo.speciesIndex(p));
                if (q > 0) {
                    m_kind = "ionization";
                } else if (q < 0) {
                    m_kind = "attachment";
                }
            }
        }
    }
 
    if (m_threshold == 0.0 &&
        (m_kind == "excitation" || m_kind == "ionization" || m_kind == "attachment"))
    {
        for (size_t i = 0; i < m_energyLevels.size(); i++) {
            if (m_energyLevels[i] > 0.0) {  // Look for first non-zero cross-section
                m_threshold = m_energyLevels[i];
                break;
            }
        }
    }
 
    if (!rxn.reversible) {
        return; // end checking of forward reaction
    }
 
    // For super-elastic collisions
    if (rxn.products.size() != 2) {
        throw InputFileError("ElectronCollisionPlasmaRate::setContext", rxn.input,
            "ElectronCollisionPlasmaRate requires exactly two products"
            " if the reaction is reversible (super-elastic collisions)");
    }
 
    // Must have only one electron
    if (rxn.products.at(electronName) != 1) {
        throw InputFileError("ElectronCollisionPlasmaRate::setContext", rxn.input,
            "ElectronCollisionPlasmaRate requires one and only one electron in products"
            " if the reaction is reversible (super-elastic collisions)");
    }
}
 
}