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Allowed interfacial reactions without metal phases to work within this class.

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Fixed an error in getExchangeCurrentDensityFormulation().
This commit is contained in:
Harry Moffat 2014-09-03 22:27:51 +00:00
parent 42a934a37e
commit e0527bc899
1 changed files with 34 additions and 3 deletions
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37
src/kinetics/ElectrodeKinetics.cpp
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@ -140,8 +140,12 @@ void ElectrodeKinetics::identifyMetalPhase()
}
//
// Right now, if we don't find an electron phase, let's error exit to avoid complications
// Right now, if we don't find an electron phase, we will not error exit. Some functions will
// be turned off and the object will behave as an InterfaceKinetics object. This is needed
// because downstream electrode objects have internal reaction surfaces that don't have
// electrons.
//
/*
if (metalPhaseRS_ == npos) {
throw CanteraError("ElectrodeKinetics::identifyMetalPhase()",
"Can't find electron phase -> treating this as an error right now");
@ -150,6 +154,7 @@ void ElectrodeKinetics::identifyMetalPhase()
throw CanteraError("ElectrodeKinetics::identifyMetalPhase()",
"Can't find solution phase -> treating this as an error right now");
}
*/
}
//============================================================================================================================
// virtual from InterfaceKinetics
@ -226,6 +231,8 @@ void ElectrodeKinetics::updateROP()
// Calculate the stoichiometric eletrons for the reaction
// This is the number of electrons that are the net products of the reaction
//
AssertThrow(metalPhaseRS_ != npos, "ElectrodeKinetics::updateROP()");
double nStoichElectrons = - rmc->m_phaseChargeChange[metalPhaseRS_];
//
// Calculate the open circuit voltage of the reaction
@ -744,9 +751,14 @@ getExchangeCurrentDensityFormulation(size_t irxn,
RxnMolChange* rmc = rmcVector[irxn];
// could also get this from reactant and product stoichiometry, maybe
nStoichElectrons = - rmc->m_phaseChargeChange[metalPhaseRS_];
if (metalPhaseRS_ == npos) {
nStoichElectrons = 0;
OCV = 0.0;
return false;
} else {
nStoichElectrons = - rmc->m_phaseChargeChange[metalPhaseRS_];
}
OCV = 0.0;
getDeltaGibbs(0);
@ -807,6 +819,25 @@ getExchangeCurrentDensityFormulation(size_t irxn,
tmp *= pow(mfS, oo);
}
iO *= tmp;
} else if (reactionType == BUTLERVOLMER_RXN) {
const RxnOrders* ro_fwd = m_ctrxn_ROPOrdersList_[iBeta];
if (ro_fwd == 0) {
throw CanteraError("ElectrodeKinetics::calcForwardROP_BV()", "forward orders pointer is zero ?!?");
}
double tmp = 1.0;
const std::vector<size_t>& kinSpeciesIDs = ro_fwd->kinSpeciesIDs_;
const std::vector<doublereal>& kinSpeciesOrders = ro_fwd->kinSpeciesOrders_;
for (size_t j = 0; j < kinSpeciesIDs.size(); j++) {
size_t ks = kinSpeciesIDs[j];
thermo_t& th = speciesPhase(ks);
size_t n = speciesPhaseIndex(ks);
size_t klocal = ks - m_start[n];
double mfS = th.moleFraction(klocal);
double oo = kinSpeciesOrders[j];
tmp *= pow((m_actConc[ks]/m_StandardConc[ks]), oo);
}
iO *= tmp;
} else {
for (size_t k = 0; k < m_kk; k++) {
doublereal reactCoeff = reactantStoichCoeff(k, irxn);