void GasKinetics::updateROP()
{
update_rates_C();
update_rates_T();
if (m_ROP_ok) {
return;
}
// copy rate coefficients into ropf
copy(m_rfn.begin(), m_rfn.end(), m_ropf.begin());
// multiply ropf by enhanced 3b conc for all 3b rxns
if (!concm_3b_values.empty()) {
m_3b_concm.multiply(&m_ropf[0], &concm_3b_values[0]);
}
if (m_nfall) {
processFalloffReactions();
}
// multiply by perturbation factor
multiply_each(m_ropf.begin(), m_ropf.end(), m_perturb.begin());
// copy the forward rates to the reverse rates
copy(m_ropf.begin(), m_ropf.end(), m_ropr.begin());
// for reverse rates computed from thermochemistry, multiply the forward
// rates copied into m_ropr by the reciprocals of the equilibrium constants
multiply_each(m_ropr.begin(), m_ropr.end(), m_rkcn.begin());
// multiply ropf by concentration products
m_reactantStoich.multiply(&m_conc[0], &m_ropf[0]);
// for reversible reactions, multiply ropr by concentration products
m_revProductStoich.multiply(&m_conc[0], &m_ropr[0]);
for (size_t j = 0; j != nReactions(); ++j) {
m_ropnet[j] = m_ropf[j] - m_ropr[j];
}
for (size_t i = 0; i < m_rfn.size(); i++) {
AssertFinite(m_rfn[i], "GasKinetics::updateROP",
"m_rfn[" + int2str(i) + "] is not finite.");
AssertFinite(m_ropf[i], "GasKinetics::updateROP",
"m_ropf[" + int2str(i) + "] is not finite.");
AssertFinite(m_ropr[i], "GasKinetics::updateROP",
"m_ropr[" + int2str(i) + "] is not finite.");
}
m_ROP_ok = true;
}
void IdealGasReactor::updateState(doublereal* y)
{
for (size_t i = 0; i < m_nv; i++) {
AssertFinite(y[i], "IdealGasReactor::updateState",
"y[" + int2str(i) + "] is not finite");
}
// The components of y are [0] the total mass, [1] the total volume,
// [2] the temperature, [3...K+3] are the mass fractions of each species,
// and [K+3...] are the coverages of surface species on each wall.
m_mass = y[0];
m_vol = y[1];
m_thermo->setMassFractions_NoNorm(y+3);
m_thermo->setState_TR(y[2], m_mass / m_vol);
size_t loc = m_nsp + 3;
SurfPhase* surf;
for (size_t m = 0; m < m_nwalls; m++) {
surf = m_wall[m]->surface(m_lr[m]);
if (surf) {
m_wall[m]->setCoverages(m_lr[m], y+loc);
loc += surf->nSpecies();
}
}
// save parameters needed by other connected reactors
m_enthalpy = m_thermo->enthalpy_mass();
m_pressure = m_thermo->pressure();
m_intEnergy = m_thermo->intEnergy_mass();
m_thermo->saveState(m_state);
}
void GasKinetics::processFalloffReactions()
{
// use m_ropr for temporary storage of reduced pressure
vector_fp& pr = m_ropr;
for (size_t i = 0; i < m_nfall; i++) {
pr[i] = concm_falloff_values[i] * m_rfn_low[i] / (m_rfn_high[i] + SmallNumber);
AssertFinite(pr[i], "GasKinetics::processFalloffReactions",
"pr[" + int2str(i) + "] is not finite.");
}
double* work = (falloff_work.empty()) ? 0 : &falloff_work[0];
m_falloffn.pr_to_falloff(&pr[0], work);
for (size_t i = 0; i < m_nfall; i++) {
if (m_rxntype[m_fallindx[i]] == FALLOFF_RXN) {
pr[i] *= m_rfn_high[i];
} else { // CHEMACT_RXN
pr[i] *= m_rfn_low[i];
}
}
scatter_copy(pr.begin(), pr.begin() + m_nfall,
m_ropf.begin(), m_fallindx.begin());
}
void IdealGasReactor::evalEqs(doublereal time, doublereal* y,
doublereal* ydot, doublereal* params)
{
double dmdt = 0.0; // dm/dt (gas phase)
double mcvdTdt = 0.0; // m * c_v * dT/dt
double* dYdt = ydot + 3;
m_thermo->restoreState(m_state);
applySensitivity(params);
m_thermo->getPartialMolarIntEnergies(&m_uk[0]);
const vector_fp& mw = m_thermo->molecularWeights();
const doublereal* Y = m_thermo->massFractions();
if (m_chem) {
m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
}
evalWalls(time);
double mdot_surf = evalSurfaces(time, ydot + m_nsp + 3);
dmdt += mdot_surf;
// compression work and external heat transfer
mcvdTdt += - m_pressure * m_vdot - m_Q;
for (size_t n = 0; n < m_nsp; n++) {
// heat release from gas phase and surface reations
mcvdTdt -= m_wdot[n] * m_uk[n] * m_vol;
mcvdTdt -= m_sdot[n] * m_uk[n];
// production in gas phase and from surfaces
dYdt[n] = (m_wdot[n] * m_vol + m_sdot[n]) * mw[n] / m_mass;
// dilution by net surface mass flux
dYdt[n] -= Y[n] * mdot_surf / m_mass;
}
// add terms for outlets
for (size_t i = 0; i < m_outlet.size(); i++) {
double mdot_out = m_outlet[i]->massFlowRate(time);
dmdt -= mdot_out; // mass flow out of system
mcvdTdt -= mdot_out * m_pressure * m_vol / m_mass; // flow work
}
// add terms for inlets
for (size_t i = 0; i < m_inlet.size(); i++) {
double mdot_in = m_inlet[i]->massFlowRate(time);
dmdt += mdot_in; // mass flow into system
mcvdTdt += m_inlet[i]->enthalpy_mass() * mdot_in;
for (size_t n = 0; n < m_nsp; n++) {
double mdot_spec = m_inlet[i]->outletSpeciesMassFlowRate(n);
// flow of species into system and dilution by other species
dYdt[n] += (mdot_spec - mdot_in * Y[n]) / m_mass;
// In combintion with h_in*mdot_in, flow work plus thermal
// energy carried with the species
mcvdTdt -= m_uk[n] / mw[n] * mdot_spec;
}
}
ydot[0] = dmdt;
ydot[1] = m_vdot;
if (m_energy) {
ydot[2] = mcvdTdt / (m_mass * m_thermo->cv_mass());
} else {
ydot[2] = 0;
}
for (size_t i = 0; i < m_nv; i++) {
AssertFinite(ydot[i], "IdealGasReactor::evalEqs",
"ydot[" + int2str(i) + "] is not finite");
}
resetSensitivity(params);
}
void IdealGasReactor::evalEqs(doublereal time, doublereal* y,
doublereal* ydot, doublereal* params)
{
m_thermo->restoreState(m_state);
// process sensitivity parameters
if (params) {
size_t npar = m_pnum.size();
for (size_t n = 0; n < npar; n++) {
double mult = m_kin->multiplier(m_pnum[n]);
m_kin->setMultiplier(m_pnum[n], mult*params[n]);
}
size_t ploc = npar;
for (size_t m = 0; m < m_nwalls; m++) {
if (m_nsens_wall[m] > 0) {
m_wall[m]->setSensitivityParameters(m_lr[m], params + ploc);
ploc += m_nsens_wall[m];
}
}
}
m_vdot = 0.0;
m_Q = 0.0;
double mcvdTdt = 0.0; // m * c_v * dT/dt
double dmdt = 0.0; // dm/dt (gas phase)
double* dYdt = ydot + 3;
m_thermo->getPartialMolarIntEnergies(&m_uk[0]);
// compute wall terms
size_t loc = m_nsp+3;
fill(m_sdot.begin(), m_sdot.end(), 0.0);
for (size_t i = 0; i < m_nwalls; i++) {
int lr = 1 - 2*m_lr[i];
double vdot = lr*m_wall[i]->vdot(time);
m_vdot += vdot;
m_Q += lr*m_wall[i]->Q(time);
Kinetics* kin = m_wall[i]->kinetics(m_lr[i]);
SurfPhase* surf = m_wall[i]->surface(m_lr[i]);
if (surf && kin) {
double rs0 = 1.0/surf->siteDensity();
size_t nk = surf->nSpecies();
double sum = 0.0;
surf->setTemperature(m_state[0]);
m_wall[i]->syncCoverages(m_lr[i]);
kin->getNetProductionRates(DATA_PTR(m_work));
size_t ns = kin->surfacePhaseIndex();
size_t surfloc = kin->kineticsSpeciesIndex(0,ns);
for (size_t k = 1; k < nk; k++) {
ydot[loc + k] = m_work[surfloc+k]*rs0*surf->size(k);
sum -= ydot[loc + k];
}
ydot[loc] = sum;
loc += nk;
double wallarea = m_wall[i]->area();
for (size_t k = 0; k < m_nsp; k++) {
m_sdot[k] += m_work[k]*wallarea;
}
}
}
const vector_fp& mw = m_thermo->molecularWeights();
const doublereal* Y = m_thermo->massFractions();
if (m_chem) {
m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
}
double mdot_surf = 0.0; // net mass flux from surfaces
for (size_t k = 0; k < m_nsp; k++) {
// production in gas phase and from surfaces
dYdt[k] = (m_wdot[k] * m_vol + m_sdot[k]) * mw[k] / m_mass;
mdot_surf += m_sdot[k] * mw[k];
}
dmdt += mdot_surf;
// compression work and external heat transfer
mcvdTdt += - m_pressure * m_vdot - m_Q;
for (size_t n = 0; n < m_nsp; n++) {
// heat release from gas phase and surface reations
mcvdTdt -= m_wdot[n] * m_uk[n] * m_vol;
mcvdTdt -= m_sdot[n] * m_uk[n];
// dilution by net surface mass flux
dYdt[n] -= Y[n] * mdot_surf / m_mass;
}
// add terms for open system
if (m_open) {
// outlets
for (size_t i = 0; i < m_nOutlets; i++) {
double mdot_out = m_outlet[i]->massFlowRate(time);
dmdt -= mdot_out; // mass flow out of system
mcvdTdt -= mdot_out * m_pressure * m_vol / m_mass; // flow work
}
// inlets
for (size_t i = 0; i < m_nInlets; i++) {
double mdot_in = m_inlet[i]->massFlowRate(time);
dmdt += mdot_in; // mass flow into system
mcvdTdt += m_inlet[i]->enthalpy_mass() * mdot_in;
for (size_t n = 0; n < m_nsp; n++) {
double mdot_spec = m_inlet[i]->outletSpeciesMassFlowRate(n);
// flow of species into system and dilution by other species
dYdt[n] += (mdot_spec - mdot_in * Y[n]) / m_mass;
// In combintion with h_in*mdot_in, flow work plus thermal
// energy carried with the species
mcvdTdt -= m_uk[n] / mw[n] * mdot_spec;
}
}
}
ydot[0] = dmdt;
ydot[1] = m_vdot;
if (m_energy) {
ydot[2] = mcvdTdt / (m_mass * m_thermo->cv_mass());
} else {
ydot[2] = 0;
}
for (size_t i = 0; i < m_nv; i++) {
AssertFinite(ydot[i], "IdealGasReactor::evalEqs",
"ydot[" + int2str(i) + "] is not finite");
}
// reset sensitivity parameters
if (params) {
size_t npar = m_pnum.size();
for (size_t n = 0; n < npar; n++) {
double mult = m_kin->multiplier(m_pnum[n]);
m_kin->setMultiplier(m_pnum[n], mult/params[n]);
}
size_t ploc = npar;
for (size_t m = 0; m < m_nwalls; m++) {
if (m_nsens_wall[m] > 0) {
m_wall[m]->resetSensitivityParameters(m_lr[m]);
ploc += m_nsens_wall[m];
}
}
}
}
void Reactor::evalEqs(doublereal time, doublereal* y,
doublereal* ydot, doublereal* params)
{
double dmdt = 0.0; // dm/dt (gas phase)
double* dYdt = ydot + 3;
m_thermo->restoreState(m_state);
applySensitivity(params);
evalWalls(time);
double mdot_surf = evalSurfaces(time, ydot + m_nsp + 3);
dmdt += mdot_surf; // mass added to gas phase from surface reations
// volume equation
ydot[1] = m_vdot;
const vector_fp& mw = m_thermo->molecularWeights();
const doublereal* Y = m_thermo->massFractions();
if (m_chem) {
m_kin->getNetProductionRates(&m_wdot[0]); // "omega dot"
}
for (size_t k = 0; k < m_nsp; k++) {
// production in gas phase and from surfaces
dYdt[k] = (m_wdot[k] * m_vol + m_sdot[k]) * mw[k] / m_mass;
// dilution by net surface mass flux
dYdt[k] -= Y[k] * mdot_surf / m_mass;
}
/*
* Energy equation.
* \f[
* \dot U = -P\dot V + A \dot q + \dot m_{in} h_{in}
* - \dot m_{out} h.
* \f]
*/
if (m_energy) {
ydot[2] = - m_thermo->pressure() * m_vdot - m_Q;
} else {
ydot[2] = 0.0;
}
// add terms for outlets
for (size_t i = 0; i < m_outlet.size(); i++) {
double mdot_out = m_outlet[i]->massFlowRate(time);
dmdt -= mdot_out; // mass flow out of system
if (m_energy) {
ydot[2] -= mdot_out * m_enthalpy;
}
}
// add terms for inlets
for (size_t i = 0; i < m_inlet.size(); i++) {
double mdot_in = m_inlet[i]->massFlowRate(time);
dmdt += mdot_in; // mass flow into system
for (size_t n = 0; n < m_nsp; n++) {
double mdot_spec = m_inlet[i]->outletSpeciesMassFlowRate(n);
// flow of species into system and dilution by other species
dYdt[n] += (mdot_spec - mdot_in * Y[n]) / m_mass;
}
if (m_energy) {
ydot[2] += mdot_in * m_inlet[i]->enthalpy_mass();
}
}
ydot[0] = dmdt;
for (size_t i = 0; i < m_nv; i++) {
AssertFinite(ydot[i], "Reactor::evalEqs",
"ydot[" + int2str(i) + "] is not finite");
}
resetSensitivity(params);
}
void Reactor::updateState(doublereal* y)
{
for (size_t i = 0; i < m_nv; i++) {
AssertFinite(y[i], "Reactor::updateState",
"y[" + int2str(i) + "] is not finite");
}
// The components of y are [0] the total mass, [1] the total volume,
// [2] the total internal energy, [3...K+3] are the mass fractions of each
// species, and [K+3...] are the coverages of surface species on each wall.
m_mass = y[0];
m_vol = y[1];
m_thermo->setMassFractions_NoNorm(y+3);
if (m_energy) {
// Use a damped Newton's method to determine the mixture temperature.
// Tight tolerances are required both for Jacobian evaluation and for
// sensitivity analysis to work correctly.
doublereal U = y[2];
doublereal T = temperature();
double dT = 100;
double dUprev = 1e10;
double dU = 1e10;
int i = 0;
double damp = 1.0;
while (abs(dT / T) > 10 * DBL_EPSILON) {
dUprev = dU;
m_thermo->setState_TR(T, m_mass / m_vol);
double dUdT = m_thermo->cv_mass() * m_mass;
dU = m_thermo->intEnergy_mass() * m_mass - U;
dT = dU / dUdT;
// Reduce the damping coefficient if the magnitude of the error
// isn't decreasing
if (std::abs(dU) < std::abs(dUprev)) {
damp = 1.0;
} else {
damp *= 0.8;
}
dT = std::min(dT, 0.5 * T) * damp;
T -= dT;
i++;
if (i > 100) {
std::string message = "no convergence";
message += "\nU/m = " + fp2str(U / m_mass);
message += "\nT = " + fp2str(T);
message += "\nrho = " + fp2str(m_mass / m_vol);
message += "\n";
throw CanteraError("Reactor::updateState", message);
}
}
} else {
m_thermo->setDensity(m_mass/m_vol);
}
updateSurfaceState(y + m_nsp + 3);
// save parameters needed by other connected reactors
m_enthalpy = m_thermo->enthalpy_mass();
m_pressure = m_thermo->pressure();
m_intEnergy = m_thermo->intEnergy_mass();
m_thermo->saveState(m_state);
}
