650 lines
19 KiB
C++
Executable file
650 lines
19 KiB
C++
Executable file
/**
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* @file GasKinetics.cpp
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*
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* Homogeneous kinetics in ideal gases
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*
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*/
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// Copyright 2001 California Institute of Technology
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// turn off warnings under Windows
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#ifdef WIN32
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#pragma warning(disable:4786)
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#pragma warning(disable:4503)
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#endif
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#include "GasKinetics.h"
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#include "ReactionData.h"
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#include "Enhanced3BConc.h"
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#include "ThirdBodyMgr.h"
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#include "RateCoeffMgr.h"
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//#include "../user/grirxnstoich.h"
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#include <iostream>
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using namespace std;
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namespace Cantera {
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/**
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* Construct an empty reaction mechanism.
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*/
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GasKinetics::
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GasKinetics(thermo_t* thermo) :
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Kinetics(),
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m_kk(0),
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m_nfall(0),
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m_dt_threshold(0.0), // 1.e-6),
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m_nirrev(0),
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m_nrev(0),
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m_finalized(false)
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{
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if (thermo != 0) addPhase(*thermo);
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m_kdata = new GasKineticsData;
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m_kdata->m_temp = 0.0;
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m_rxnstoich = new ReactionStoichMgr;
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}
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GasKinetics::
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~GasKinetics() {delete m_kdata; delete m_rxnstoich;}
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/**
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* Update temperature-dependent portions of reaction rates and
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* falloff functions.
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*/
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void GasKinetics::
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update_T() {}
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void GasKinetics::
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update_C() {}
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void GasKinetics::
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_update_rates_T() {
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doublereal T = thermo().temperature();
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m_kdata->m_logStandConc = log(thermo().standardConcentration());
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if (fabs(T - m_kdata->m_temp) > 0.0) { // m_dt_threshold) {
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doublereal logT = log(T);
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//m_kdata->m_logp0 - logT;
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m_rates.update(T, logT, m_kdata->m_rfn.begin());
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m_falloff_low_rates.update(T, logT, m_kdata->m_rfn_low.begin());
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m_falloff_high_rates.update(T, logT, m_kdata->m_rfn_high.begin());
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m_falloffn.updateTemp(T, m_kdata->falloff_work.begin());
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m_kdata->m_temp = T;
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updateKc();
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m_kdata->m_ROP_ok = false;
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}
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};
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/**
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* Update properties that depend on concentrations. Currently only
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* the enhanced collision partner concentrations are updated here.
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*/
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void GasKinetics::
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_update_rates_C() {
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thermo().getActivityConcentrations(m_conc.begin());
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doublereal ctot = thermo().molarDensity();
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m_3b_concm.update(m_conc, ctot, m_kdata->concm_3b_values.begin());
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m_falloff_concm.update(m_conc, ctot,
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m_kdata->concm_falloff_values.begin());
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m_kdata->m_ROP_ok = false;
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}
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/**
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* Update the equilibrium constants in molar units.
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*/
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void GasKinetics::updateKc() {
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int i, irxn;
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vector_fp& m_rkc = m_kdata->m_rkcn;
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thermo().getStandardChemPotentials(m_grt.begin());
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fill(m_rkc.begin(), m_rkc.end(), 0.0);
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// compute Delta G^0 for all reversible reactions
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m_rxnstoich->getRevReactionDelta(m_ii, m_grt.begin(), m_rkc.begin());
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doublereal logStandConc = m_kdata->m_logStandConc;
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doublereal rrt = 1.0/(GasConstant * thermo().temperature());
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for (i = 0; i < m_nrev; i++) {
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irxn = m_revindex[i];
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m_rkc[irxn] = exp(m_rkc[irxn]*rrt - m_dn[irxn]*logStandConc);
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}
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for(i = 0; i != m_nirrev; ++i) {
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m_rkc[ m_irrev[i] ] = 0.0;
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}
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}
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/**
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* Get the equilibrium constants of all reactions, whether
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* reversible or not.
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*/
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void GasKinetics::getEquilibriumConstants(doublereal* kc) {
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int i;
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_update_rates_T();
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vector_fp& rkc = m_kdata->m_rkcn;
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//thermo().getGibbs_RT(m_grt.begin());
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thermo().getStandardChemPotentials(m_grt.begin());
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fill(rkc.begin(), rkc.end(), 0.0);
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// compute Delta G^0 for all reactions
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), rkc.begin());
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doublereal logStandConc = m_kdata->m_logStandConc;
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doublereal rrt = 1.0/(GasConstant * thermo().temperature());
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for (i = 0; i < m_ii; i++) {
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kc[i] = exp(-rkc[i]*rrt + m_dn[i]*logStandConc);
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}
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// force an update of T-dependent properties, so that m_rkcn will
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// be updated before it is used next.
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m_kdata->m_temp = 0.0;
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}
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/**
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*
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* getDeltaGibbs():
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*
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* Return the vector of values for the reaction gibbs free energy
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* change
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* These values depend upon the concentration
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* of the ideal gas.
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*
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* units = J kmol-1
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*/
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void GasKinetics::getDeltaGibbs(doublereal* deltaG) {
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/*
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* Get the chemical potentials of the species in the
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* ideal gas solution.
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*/
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thermo().getChemPotentials(m_grt.begin());
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/*
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* Use the stoichiometric manager to find deltaG for each
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* reaction.
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*/
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), deltaG);
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}
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/**
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*
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* getDeltaEnthalpy():
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*
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* Return the vector of values for the reactions change in
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* enthalpy.
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* These values depend upon the concentration
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* of the solution.
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*
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* units = J kmol-1
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*/
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void GasKinetics::getDeltaEnthalpy(doublereal* deltaH) {
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/*
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* Get the partial molar enthalpy of all species in the
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* ideal gas.
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*/
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thermo().getPartialMolarEnthalpies(m_grt.begin());
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/*
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* Use the stoichiometric manager to find deltaG for each
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* reaction.
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*/
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), deltaH);
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}
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/************************************************************************
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*
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* getDeltaEntropy():
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*
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* Return the vector of values for the reactions change in
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* entropy.
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* These values depend upon the concentration
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* of the solution.
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*
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* units = J kmol-1 Kelvin-1
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*/
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void GasKinetics::getDeltaEntropy( doublereal* deltaS) {
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/*
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* Get the partial molar entropy of all species in the
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* solid solution.
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*/
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thermo().getPartialMolarEntropies(m_grt.begin());
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/*
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* Use the stoichiometric manager to find deltaS for each
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* reaction.
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*/
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), deltaS);
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}
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/**
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*
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* getDeltaSSGibbs():
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*
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* Return the vector of values for the reaction
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* standard state gibbs free energy change.
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* These values don't depend upon the concentration
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* of the solution.
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*
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* units = J kmol-1
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*/
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void GasKinetics::getDeltaSSGibbs(doublereal* deltaG) {
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/*
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* Get the standard state chemical potentials of the species.
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* This is the array of chemical potentials at unit activity
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* We define these here as the chemical potentials of the pure
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* species at the temperature and pressure of the solution.
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*/
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thermo().getStandardChemPotentials(m_grt.begin());
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/*
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* Use the stoichiometric manager to find deltaG for each
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* reaction.
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*/
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), deltaG);
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}
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/**
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*
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* getDeltaSSEnthalpy():
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*
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* Return the vector of values for the change in the
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* standard state enthalpies of reaction.
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* These values don't depend upon the concentration
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* of the solution.
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*
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* units = J kmol-1
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*/
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void GasKinetics::getDeltaSSEnthalpy(doublereal* deltaH) {
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/*
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* Get the standard state enthalpies of the species.
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* This is the array of chemical potentials at unit activity
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* We define these here as the enthalpies of the pure
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* species at the temperature and pressure of the solution.
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*/
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thermo().getEnthalpy_RT(m_grt.begin());
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doublereal RT = thermo().temperature() * GasConstant;
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for (int k = 0; k < m_kk; k++) {
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m_grt[k] *= RT;
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}
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/*
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* Use the stoichiometric manager to find deltaG for each
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* reaction.
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*/
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), deltaH);
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}
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/*********************************************************************
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*
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* getDeltaSSEntropy():
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*
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* Return the vector of values for the change in the
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* standard state entropies for each reaction.
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* These values don't depend upon the concentration
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* of the solution.
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*
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* units = J kmol-1 Kelvin-1
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*/
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void GasKinetics::getDeltaSSEntropy(doublereal* deltaS) {
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/*
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* Get the standard state entropy of the species.
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* We define these here as the entropies of the pure
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* species at the temperature and pressure of the solution.
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*/
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thermo().getEntropy_R(m_grt.begin());
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doublereal R = GasConstant;
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for (int k = 0; k < m_kk; k++) {
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m_grt[k] *= R;
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}
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/*
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* Use the stoichiometric manager to find deltaS for each
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* reaction.
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*/
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m_rxnstoich->getReactionDelta(m_ii, m_grt.begin(), deltaS);
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}
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void GasKinetics::processFalloffReactions() {
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int i;
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const vector_fp& fc = m_kdata->concm_falloff_values;
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const array_fp& m_rf_low = m_kdata->m_rfn_low;
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const array_fp& m_rf_high = m_kdata->m_rfn_high;
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// use m_ropr for temporary storage of reduced pressure
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array_fp& pr = m_kdata->m_ropr;
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array_fp& ropf = m_kdata->m_ropf;
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for (i = 0; i < m_nfall; i++) {
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pr[i] = fc[i] * m_rf_low[i] / m_rf_high[i];
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}
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m_falloffn.pr_to_falloff( pr.begin(), m_kdata->falloff_work.begin() );
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for (i = 0; i < m_nfall; i++) {
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pr[i] *= m_rf_high[i];
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}
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scatter_copy(pr.begin(), pr.begin() + m_nfall,
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ropf.begin(), m_fallindx.begin());
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}
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void GasKinetics::updateROP() {
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_update_rates_T();
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_update_rates_C();
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if (m_kdata->m_ROP_ok) return;
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const vector_fp& rf = m_kdata->m_rfn;
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const vector_fp& m_rkc = m_kdata->m_rkcn;
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array_fp& ropf = m_kdata->m_ropf;
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array_fp& ropr = m_kdata->m_ropr;
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array_fp& ropnet = m_kdata->m_ropnet;
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// copy rate coefficients into ropf
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copy(rf.begin(), rf.end(), ropf.begin());
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// multiply ropf by enhanced 3b conc for all 3b rxns
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m_3b_concm.multiply( ropf.begin(), m_kdata->concm_3b_values.begin() );
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processFalloffReactions();
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// multiply by perturbation factor
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multiply_each(ropf.begin(), ropf.end(), m_perturb.begin());
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// copy the forward rates to the reverse rates
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copy(ropf.begin(), ropf.end(), ropr.begin());
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// for reverse rates computed from thermochemistry, multiply
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// the forward rates copied into m_ropr by the reciprocals of
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// the equilibrium constants
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multiply_each(ropr.begin(), ropr.end(), m_rkc.begin());
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// multiply ropf by concentration products
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m_rxnstoich->multiplyReactants(m_conc.begin(), ropf.begin());
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//m_reactantStoich.multiply(m_conc.begin(), ropf.begin());
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// for reversible reactions, multiply ropr by concentration
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// products
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m_rxnstoich->multiplyRevProducts(m_conc.begin(), ropr.begin());
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//m_revProductStoich.multiply(m_conc.begin(), ropr.begin());
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for (int j = 0; j != m_ii; ++j) {
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ropnet[j] = ropf[j] - ropr[j];
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}
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m_kdata->m_ROP_ok = true;
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}
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/**
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*
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* getFwdRateConstants():
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*
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* Update the rate of progress for the reactions.
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* This key routine makes sure that the rate of progress vectors
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* located in the solid kinetics data class are up to date.
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*/
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void GasKinetics::
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getFwdRateConstants(doublereal *kfwd) {
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_update_rates_T();
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_update_rates_C();
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// copy rate coefficients into ropf
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const vector_fp& rf = m_kdata->m_rfn;
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array_fp& ropf = m_kdata->m_ropf;
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copy(rf.begin(), rf.end(), ropf.begin());
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// multiply ropf by enhanced 3b conc for all 3b rxns
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m_3b_concm.multiply(ropf.begin(), m_kdata->concm_3b_values.begin() );
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/*
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* This routine is hardcoded to replace some of the values
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* of the ropf vector.
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*/
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processFalloffReactions();
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// multiply by perturbation factor
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multiply_each(ropf.begin(), ropf.end(), m_perturb.begin());
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for (int i = 0; i < m_ii; i++) {
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kfwd[i] = ropf[i];
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}
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}
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/**
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*
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* getRevRateConstants():
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*
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* Return a vector of the reverse reaction rate constants
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*
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* Length is the number of reactions. units depends
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* on many issues. Note, this routine will return rate constants
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* for irreversible reactions if the default for
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* doIrreversible is overridden.
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*/
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void GasKinetics::
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getRevRateConstants(doublereal *krev, bool doIrreversible) {
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/*
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* go get the forward rate constants. -> note, we don't
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* really care about speed or redundancy in these
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* informational routines.
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*/
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getFwdRateConstants(krev);
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if (doIrreversible) {
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doublereal *tmpKc = m_kdata->m_ropnet.begin();
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getEquilibriumConstants(tmpKc);
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for (int i = 0; i < m_ii; i++) {
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krev[i] /= tmpKc[i];
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}
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} else {
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/*
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* m_rkc[] is zero for irreversibly reactions
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*/
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const vector_fp& m_rkc = m_kdata->m_rkcn;
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for (int i = 0; i < m_ii; i++) {
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krev[i] *= m_rkc[i];
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}
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}
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}
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void GasKinetics::
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addReaction(const ReactionData& r) {
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if (r.reactionType == ELEMENTARY_RXN) addElementaryReaction(r);
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else if (r.reactionType == THREE_BODY_RXN) addThreeBodyReaction(r);
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else if (r.reactionType == FALLOFF_RXN) addFalloffReaction(r);
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// operations common to all reaction types
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installReagents( r );
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installGroups(reactionNumber(), r.rgroups, r.pgroups);
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incrementRxnCount();
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m_rxneqn.push_back(r.equation);
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}
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void GasKinetics::
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addFalloffReaction(const ReactionData& r) {
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// install high and low rate coeff calculators
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int iloc = m_falloff_high_rates.install(m_nfall,
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r.rateCoeffType,
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r.rateCoeffParameters.size(),
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r.rateCoeffParameters.begin() );
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m_falloff_low_rates.install( m_nfall,
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r.rateCoeffType, r.auxRateCoeffParameters.size(),
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r.auxRateCoeffParameters.begin() );
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// add constant terms to high and low rate
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// coeff value vectors
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m_kdata->m_rfn_high.push_back(r.rateCoeffParameters[0]);
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m_kdata->m_rfn_low.push_back(r.auxRateCoeffParameters[0]);
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// add a dummy entry in m_rf, where computed falloff
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// rate coeff will be put
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m_kdata->m_rfn.push_back(0.0);
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// add this reaction number to the list of
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// falloff reactions
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m_fallindx.push_back( reactionNumber() );
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// install the enhanced third-body concentration
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// calculator for this reaction
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m_falloff_concm.install( m_nfall, r.thirdBodyEfficiencies,
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r.default_3b_eff);
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// install the falloff function calculator for
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// this reaction
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m_falloffn.install( m_nfall, r.falloffType, r.falloffParameters );
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// forward rxn order equals number of reactants, since rate
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// coeff is defined in terms of the high-pressure limit
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m_fwdOrder.push_back(r.reactants.size());
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// increment the falloff reaction counter
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++m_nfall;
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registerReaction( reactionNumber(), FALLOFF_RXN, iloc);
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}
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void GasKinetics::
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addElementaryReaction(const ReactionData& r) {
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int iloc;
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// install rate coeff calculator
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iloc = m_rates.install( reactionNumber(),
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r.rateCoeffType, r.rateCoeffParameters.size(),
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r.rateCoeffParameters.begin() );
|
|
|
|
// add constant term to rate coeff value vector
|
|
m_kdata->m_rfn.push_back(r.rateCoeffParameters[0]);
|
|
|
|
// forward rxn order equals number of reactants
|
|
m_fwdOrder.push_back(r.reactants.size());
|
|
registerReaction( reactionNumber(), ELEMENTARY_RXN, iloc);
|
|
}
|
|
|
|
|
|
void GasKinetics::
|
|
addThreeBodyReaction(const ReactionData& r) {
|
|
|
|
int iloc;
|
|
// install rate coeff calculator
|
|
iloc = m_rates.install( reactionNumber(),
|
|
r.rateCoeffType, r.rateCoeffParameters.size(),
|
|
r.rateCoeffParameters.begin() );
|
|
|
|
// add constant term to rate coeff value vector
|
|
m_kdata->m_rfn.push_back(r.rateCoeffParameters[0]);
|
|
|
|
// forward rxn order equals number of reactants + 1
|
|
m_fwdOrder.push_back(r.reactants.size() + 1);
|
|
|
|
m_3b_concm.install( reactionNumber(), r.thirdBodyEfficiencies,
|
|
r.default_3b_eff );
|
|
registerReaction( reactionNumber(), THREE_BODY_RXN, iloc);
|
|
}
|
|
|
|
|
|
void GasKinetics::installReagents(const ReactionData& r) {
|
|
|
|
m_kdata->m_ropf.push_back(0.0); // extend by one for new rxn
|
|
m_kdata->m_ropr.push_back(0.0);
|
|
m_kdata->m_ropnet.push_back(0.0);
|
|
int n, ns, m;
|
|
|
|
int rnum = reactionNumber();
|
|
|
|
vector_int rk;
|
|
int nr = r.reactants.size();
|
|
for (n = 0; n < nr; n++) {
|
|
ns = r.rstoich[n];
|
|
if (r.rstoich[n] != 0.0)
|
|
m_rrxn[r.reactants[n]][rnum] += r.rstoich[n];
|
|
for (m = 0; m < ns; m++) {
|
|
rk.push_back(r.reactants[n]);
|
|
}
|
|
}
|
|
m_reactants.push_back(rk);
|
|
|
|
vector_int pk;
|
|
int np = r.products.size();
|
|
for (n = 0; n < np; n++) {
|
|
ns = r.pstoich[n];
|
|
if (r.pstoich[n] != 0.0)
|
|
m_prxn[r.products[n]][rnum] += r.pstoich[n];
|
|
for (m = 0; m < ns; m++) {
|
|
pk.push_back(r.products[n]);
|
|
}
|
|
}
|
|
m_products.push_back(pk);
|
|
|
|
m_kdata->m_rkcn.push_back(0.0);
|
|
|
|
m_rxnstoich->add(reactionNumber(), r);
|
|
|
|
if (r.reversible) {
|
|
m_dn.push_back(pk.size() - rk.size());
|
|
m_revindex.push_back(reactionNumber());
|
|
m_nrev++;
|
|
}
|
|
else {
|
|
m_dn.push_back(pk.size() - rk.size());
|
|
m_irrev.push_back( reactionNumber() );
|
|
m_nirrev++;
|
|
}
|
|
}
|
|
|
|
|
|
void GasKinetics::installGroups(int irxn,
|
|
const vector<grouplist_t>& r, const vector<grouplist_t>& p) {
|
|
if (!r.empty()) {
|
|
writelog("installing groups for reaction "+int2str(reactionNumber()));
|
|
m_rgroups[reactionNumber()] = r;
|
|
m_pgroups[reactionNumber()] = p;
|
|
}
|
|
}
|
|
|
|
|
|
void GasKinetics::init() {
|
|
m_kk = thermo().nSpecies();
|
|
m_rrxn.resize(m_kk);
|
|
m_prxn.resize(m_kk);
|
|
m_conc.resize(m_kk);
|
|
m_grt.resize(m_kk);
|
|
m_kdata->m_logp_ref = log(thermo().refPressure()) - log(GasConstant);
|
|
}
|
|
|
|
void GasKinetics::finalize() {
|
|
if (!m_finalized) {
|
|
// int i, j, nr, np;
|
|
m_kdata->falloff_work.resize(
|
|
static_cast<size_t>(m_falloffn.workSize()));
|
|
m_kdata->concm_3b_values.resize(
|
|
static_cast<size_t>(m_3b_concm.workSize()));
|
|
m_kdata->concm_falloff_values.resize(
|
|
static_cast<size_t>(m_falloff_concm.workSize()));
|
|
|
|
// for (i = 0; i < m_ii; i++) {
|
|
// nr = m_reactants[i].size();
|
|
// for (j = 0; j < nr; j++) {
|
|
// m_rstoich[i][m_reactants[i][j]]++;
|
|
// }
|
|
// np = m_products[i].size();
|
|
// for (j = 0; j < np; j++) {
|
|
// m_pstoich[i][m_products[i][j]]++;
|
|
// }
|
|
// }
|
|
//m_rxnstoich->write("c.cpp");
|
|
m_finalized = true;
|
|
}
|
|
}
|
|
|
|
bool GasKinetics::ready() const {
|
|
return (m_finalized);
|
|
}
|
|
|
|
}
|