double Reactor::evalSurfaces(double t, double* ydot)
{
const vector_fp& mw = m_thermo->molecularWeights();
fill(m_sdot.begin(), m_sdot.end(), 0.0);
size_t loc = 0; // offset into ydot
double mdot_surf = 0.0; // net mass flux from surface
for (size_t i = 0; i < m_wall.size(); i++) {
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(&m_work[0]);
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;
mdot_surf += m_sdot[k] * mw[k];
}
}
}
return mdot_surf;
}
void IdealGasReactor::getInitialConditions(double t0, size_t leny, double* y)
{
m_init = true;
if (m_thermo == 0) {
cout << "Error: reactor is empty." << endl;
return;
}
m_thermo->restoreState(m_state);
// set the first component to the total mass
m_mass = m_thermo->density() * m_vol;
y[0] = m_mass;
// set the second component to the total volume
y[1] = m_vol;
// Set the third component to the temperature
y[2] = m_thermo->temperature();
// set components y+3 ... y+K+2 to the mass fractions of each species
m_thermo->getMassFractions(y+3);
// set the remaining components to the surface species
// coverages on the walls
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]->getCoverages(m_lr[m], y + loc);
loc += surf->nSpecies();
}
}
}
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 IdealGasConstPressureReactor::
getInitialConditions(double t0, size_t leny, double* y)
{
m_init = true;
if (m_thermo == 0) {
throw CanteraError("getInitialConditions",
"Error: reactor is empty.");
}
m_thermo->restoreState(m_state);
// set the first component to the total mass
y[0] = m_thermo->density() * m_vol;
// set the second component to the temperature
y[1] = m_thermo->temperature();
// set components y+2 ... y+K+1 to the mass fractions Y_k of each species
m_thermo->getMassFractions(y+2);
// set the remaining components to the surface species
// coverages on the walls
size_t loc = m_nsp + 2;
SurfPhase* surf;
for (size_t m = 0; m < m_nwalls; m++) {
surf = m_wall[m]->surface(m_lr[m]);
if (surf) {
m_wall[m]->getCoverages(m_lr[m], y + loc);
loc += surf->nSpecies();
}
}
}
void IdealGasConstPressureReactor::updateState(doublereal* y)
{
// The components of y are [0] the total mass, [1] the temperature,
// [2...K+2) are the mass fractions of each species, and [K+2...] are the
// coverages of surface species on each wall.
m_mass = y[0];
m_thermo->setMassFractions_NoNorm(y+2);
m_thermo->setState_TP(y[1], m_pressure);
m_vol = m_mass / m_thermo->density();
size_t loc = m_nsp + 2;
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_intEnergy = m_thermo->intEnergy_mass();
m_thermo->saveState(m_state);
}
void Reactor::getSurfaceInitialConditions(double* y)
{
size_t loc = 0;
for (size_t m = 0; m < m_wall.size(); m++) {
SurfPhase* surf = m_wall[m]->surface(m_lr[m]);
if (surf) {
m_wall[m]->getCoverages(m_lr[m], y + loc);
loc += surf->nSpecies();
}
}
}
void Reactor::updateSurfaceState(double* y)
{
size_t loc = 0;
for (size_t m = 0; m < m_wall.size(); m++) {
SurfPhase* surf = m_wall[m]->surface(m_lr[m]);
if (surf) {
m_wall[m]->setCoverages(m_lr[m], y+loc);
loc += surf->nSpecies();
}
}
}
void Reactor::updateState(doublereal* y)
{
ThermoPhase& mix = *m_thermo; // define for readability
// The components of y are the total internal energy,
// the total volume, and the mass of each species.
// Set the mass fractions and density of the mixture.
doublereal u = y[0];
m_vol = y[1];
doublereal* mss = y + 2;
doublereal mass = accumulate(y+2, y+2+m_nsp, 0.0);
m_thermo->setMassFractions(mss);
m_thermo->setDensity(mass/m_vol);
doublereal temp = temperature();
mix.setTemperature(temp);
if (m_energy) {
// Decreased the tolerance on delta_T to 1.0E-7 so that T is
// accurate to 9 sig digits, because this is
// used in the numerical jacobian routines where relative values
// of 1.0E-7 are used in the deltas.
m_thermo->setState_UV(u/mass,m_vol/mass, 1.0e-7);
temp = mix.temperature(); //mix.setTemperature(temp);
}
//m_state[0] = temp;
size_t loc = m_nsp + 2;
SurfPhase* surf;
for (size_t m = 0; m < m_nwalls; m++) {
surf = m_wall[m]->surface(m_lr[m]);
if (surf) {
// surf->setTemperature(temp);
//surf->setCoverages(y+loc);
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);
}
//! iRef is the index of the corresponding reaction in the reference mech
void check_rates(int iRef) {
ASSERT_EQ((size_t) 1, kin.nReactions());
std::string X = "H2:0.2 O2:0.5 H2O:0.1 N2:0.2";
std::string Xs = "H(m):0.1 O(m):0.2 OH(m):0.3 (m):0.4";
gas.setState_TPX(1200, 5*OneAtm, X);
gas_ref.setState_TPX(1200, 5*OneAtm, X);
surf.setState_TP(1200, 5*OneAtm);
surf_ref.setState_TP(1200, 5*OneAtm);
surf.setCoveragesByName(Xs);
surf_ref.setCoveragesByName(Xs);
vector_fp k(1), k_ref(kin_ref.nReactions());
kin.getFwdRateConstants(&k[0]);
kin_ref.getFwdRateConstants(&k_ref[0]);
EXPECT_DOUBLE_EQ(k_ref[iRef], k[0]);
kin.getRevRateConstants(&k[0]);
kin_ref.getRevRateConstants(&k_ref[0]);
EXPECT_DOUBLE_EQ(k_ref[iRef], k[0]);
}
// overloaded method of FuncEval. Called by the integrator to
// get the initial conditions.
void Reactor::getInitialConditions(double t0, size_t leny, double* y)
{
m_init = true;
if (m_thermo == 0) {
cout << "Error: reactor is empty." << endl;
return;
}
m_time = t0;
m_thermo->restoreState(m_state);
// total mass
doublereal mass = m_thermo->density() * m_vol;
// set components y + 2 ... y + K + 1 to the
// mass M_k of each species
m_thermo->getMassFractions(y+2);
scale(y + 2, y + m_nsp + 2, y + 2, mass);
// set the first component to the total internal
// energy
y[0] = m_thermo->intEnergy_mass() * mass;
// set the second component to the total volume
y[1] = m_vol;
// set the remaining components to the surface species
// coverages on the walls
size_t loc = m_nsp + 2;
SurfPhase* surf;
for (size_t m = 0; m < m_nwalls; m++) {
surf = m_wall[m]->surface(m_lr[m]);
if (surf) {
m_wall[m]->getCoverages(m_lr[m], y + loc);
//surf->getCoverages(y+loc);
loc += surf->nSpecies();
}
}
}
/*
* Called by the integrator to evaluate ydot given y at time 'time'.
*/
void Reactor::evalEqs(doublereal time, doublereal* y,
doublereal* ydot, doublereal* params)
{
m_time = time;
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;
// compute wall terms
size_t loc = m_nsp+2;
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;
}
}
}
// volume equation
ydot[1] = m_vdot;
/* species equations
* Equation is:
* \dot M_k = \hat W_k \dot\omega_k + \dot m_{in} Y_{k,in}
* - \dot m_{out} Y_{k} + A \dot s_k.
*/
const vector_fp& mw = m_thermo->molecularWeights();
if (m_chem) {
m_kin->getNetProductionRates(ydot+2); // "omega dot"
} else {
fill(ydot + 2, ydot + 2 + m_nsp, 0.0);
}
for (size_t n = 0; n < m_nsp; n++) {
ydot[n+2] *= m_vol; // moles/s/m^3 -> moles/s
ydot[n+2] += m_sdot[n];
ydot[n+2] *= mw[n];
}
/*
* 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[0] = - m_thermo->pressure() * m_vdot - m_Q;
} else {
ydot[0] = 0.0;
}
// add terms for open system
if (m_open) {
const doublereal* mf = m_thermo->massFractions();
doublereal enthalpy = m_thermo->enthalpy_mass();
// outlets
for (size_t i = 0; i < m_nOutlets; i++) {
double mdot_out = m_outlet[i]->massFlowRate(time);
for (size_t n = 0; n < m_nsp; n++) {
ydot[2+n] -= mdot_out * mf[n];
}
if (m_energy) {
ydot[0] -= mdot_out * enthalpy;
}
}
// inlets
for (size_t i = 0; i < m_nInlets; i++) {
double mdot_in = m_inlet[i]->massFlowRate(time);
for (size_t n = 0; n < m_nsp; n++) {
ydot[2+n] += m_inlet[i]->outletSpeciesMassFlowRate(n);
}
if (m_energy) {
ydot[0] += mdot_in * m_inlet[i]->enthalpy_mass();
}
}
}
// 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 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 IdealGasConstPressureReactor::evalEqs(doublereal time, doublereal* y,
doublereal* ydot, doublereal* params)
{
size_t nk;
m_thermo->restoreState(m_state);
Kinetics* kin;
size_t npar, ploc;
double mult;
// process sensitivity parameters
if (params) {
npar = m_pnum.size();
for (size_t n = 0; n < npar; n++) {
mult = m_kin->multiplier(m_pnum[n]);
m_kin->setMultiplier(m_pnum[n], mult*params[n]);
}
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_Q = 0.0;
// compute wall terms
doublereal rs0, sum, wallarea;
double mcpdTdt = 0.0; // m * c_p * dT/dt
double dmdt = 0.0; // dm/dt (gas phase)
double* dYdt = ydot + 2;
m_thermo->getPartialMolarEnthalpies(&m_hk[0]);
SurfPhase* surf;
size_t lr, ns, loc = m_nsp+2, surfloc;
fill(m_sdot.begin(), m_sdot.end(), 0.0);
for (size_t i = 0; i < m_nwalls; i++) {
lr = 1 - 2*m_lr[i];
m_Q += lr*m_wall[i]->Q(time);
kin = m_wall[i]->kinetics(m_lr[i]);
surf = m_wall[i]->surface(m_lr[i]);
if (surf && kin) {
rs0 = 1.0/surf->siteDensity();
nk = surf->nSpecies();
sum = 0.0;
surf->setTemperature(m_state[0]);
m_wall[i]->syncCoverages(m_lr[i]);
kin->getNetProductionRates(DATA_PTR(m_work));
ns = kin->surfacePhaseIndex();
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;
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 surface
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;
// external heat transfer
mcpdTdt -= m_Q;
for (size_t n = 0; n < m_nsp; n++) {
// heat release from gas phase and surface reations
mcpdTdt -= m_wdot[n] * m_hk[n] * m_vol;
mcpdTdt -= m_sdot[n] * m_hk[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++) {
dmdt -= m_outlet[i]->massFlowRate(time); // mass flow out of system
}
// 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
mcpdTdt += 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;
mcpdTdt -= m_hk[n] / mw[n] * mdot_spec;
}
}
}
ydot[0] = dmdt;
if (m_energy) {
ydot[1] = mcpdTdt / (m_mass * m_thermo->cp_mass());
} else {
ydot[1] = 0.0;
}
// reset sensitivity parameters
if (params) {
npar = m_pnum.size();
for (size_t n = 0; n < npar; n++) {
mult = m_kin->multiplier(m_pnum[n]);
m_kin->setMultiplier(m_pnum[n], mult/params[n]);
}
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];
}
}
}
}