CastelaVibrationalRelaxationRate.cpp

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//! @file CastelaVibrationalRelaxationRate.cpp
//! @since New in %Cantera 4.0
 
// 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/CastelaVibrationalRelaxationRate.h"
 
namespace Cantera
{
 
namespace
{
 
const string WhereSetParameters =
    "CastelaVibrationalRelaxationRate::setParameters";
 
} // namespace
 
CastelaVibrationalRelaxationRate::
    CastelaVibrationalRelaxationRate(
        const AnyMap& node, const UnitStack& rate_units)
{
    setParameters(node, rate_units);
}
 
CastelaVibrationalRelaxationRate::
    CastelaVibrationalRelaxationRate(double a, double b,
        double referencePressure)
{
    if (referencePressure <= 0.0) {
        throw CanteraError(
            "CastelaVibrationalRelaxationRate",
            "Reference pressure must be positive.");
    }
 
    m_A = GasConstant / referencePressure;
    m_b = 1.0;
    m_C0 = 18.42 + a * b;
    m_C13 = -a;
    m_Cm = 0.0;
    m_m = 2.0 / 3.0;
    m_Cn = 0.0;
    m_n = 1.0;
 
    m_valid = true;
    m_castela_a = a;
    m_castela_b = b;
    m_referencePressure = referencePressure;
}
 
void CastelaVibrationalRelaxationRate::setParameters(
    const AnyMap& node, const UnitStack& rate_units)
{
    VibrationalRelaxationRate::setParameters(node, rate_units);
 
    const auto& rateMap = node["rate-constant"].as<AnyMap>();
 
    requireKeys(rateMap, type(), WhereSetParameters,{"a", "b"});
 
    forbidKeys(rateMap, type(), WhereSetParameters,
        {"A", "n", "C0", "C13", "C23", "Cn",
        "m", "Cm", "Ea"});
 
    m_castela_a = rateMap["a"].asDouble();
 
    m_castela_b = rateMap["b"].asDouble();
 
    if (rateMap.hasKey("reference-pressure")) {
        m_referencePressure =
            rateMap.convert(
                "reference-pressure", "Pa");
    } else {
        m_referencePressure = OneAtm;
    }
 
    if (m_referencePressure <= 0.0) {
        throw InputFileError(
            WhereSetParameters,
            node,
            "Castela reference-pressure must be positive.");
    }
 
    // Castela relaxation time:
    //
    // tau_k = p0 / p_k
    //         * exp[a_k * (T^(-1/3) - b_k) - 18.42]
    //
    // Equivalent rate:
    //
    // k_k(T) = R T / p0
    //          * exp[18.42 + a_k b_k
    //                - a_k T^(-1/3)]
    //
    // Generic mapping:
    //
    // A = R / p0
    // b = 1
    // C0 = 18.42 + a_k b_k
    // C13 = -a_k
    // Cm = 0
    // Cn = 0
 
    m_A = GasConstant / m_referencePressure;
 
    m_b = 1.0;
 
    m_C0 = 18.42 + m_castela_a * m_castela_b;
 
    m_C13 = -m_castela_a;
 
    m_Cm = 0.0;
    m_m = 2.0 / 3.0;
 
    m_Cn = 0.0;
    m_n = 1.0;
 
    m_valid = true;
}
 
void CastelaVibrationalRelaxationRate::getRateParameters(AnyMap& rateNode) const
{
    rateNode["a"] = m_castela_a;
 
    rateNode["b"] = m_castela_b;
 
    rateNode["reference-pressure"].setQuantity(
        m_referencePressure, "Pa");
}
 
} // namespace Cantera