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[Kinetics] Allow explicit specification of the sticking species

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This commit is contained in:
Ray Speth 2014-11-15 19:26:37 +00:00
parent ced2d20dd8
commit 4e99746457
3 changed files with 35 additions and 18 deletions
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4
include/cantera/kinetics/Reaction.h
View file

@ -198,6 +198,10 @@ public:
// Set to true if `rate` is a parameterization of the sticking coefficient
// rather than the forward rate constant
bool is_sticking_coefficient;
// For reactions with multiple non-surface species, the sticking species
// needs to be explicitly identified.
std::string sticking_species;
};

48
src/kinetics/InterfaceKinetics.cpp
View file

@ -915,37 +915,49 @@ void InterfaceKinetics::addReaction(shared_ptr<Reaction> r_base)
}
b_rate += 0.5;
std::string sticking_species = r.sticking_species;
if (sticking_species == "") {
// Identify the sticking species if not explicitly given
bool foundStick = false;
for (Composition::const_iterator iter = r.reactants.begin();
iter != r.reactants.end();
++iter) {
size_t iPhase = speciesPhaseIndex(kineticsSpeciesIndex(iter->first));
if (iPhase != iInterface) {
// Non-interface species. There should be exactly one of these
if (foundStick) {
throw CanteraError("InterfaceKinetics::addReaction",
"Multiple non-interface species found"
"in sticking reaction: '" + r.equation() + "'");
}
foundStick = true;
sticking_species = iter->first;
}
}
if (!foundStick) {
throw CanteraError("InterfaceKinetics::addReaction",
"No non-interface species found"
"in sticking reaction: '" + r.equation() + "'");
}
}
// Identify the sticking species, and adjust the A-factor
bool foundStick = false;
// Adjust the A-factor
for (Composition::const_iterator iter = r.reactants.begin();
iter != r.reactants.end();
++iter) {
size_t iPhase = speciesPhaseIndex(kineticsSpeciesIndex(iter->first));
const ThermoPhase& p = thermo(iPhase);
size_t k = p.speciesIndex(iter->first);
if (iPhase == iInterface) {
// Interface species. Convert from coverages used in the
if (iter->first == sticking_species) {
A_rate *= sqrt(GasConstant/(2*Pi*p.molecularWeight(k)));
} else {
// Non-sticking species. Convert from coverages used in the
// sticking probability expression to the concentration units
// used in the mass action rate expression
double order = getValue(r.orders, iter->first, iter->second);
A_rate /= pow(p.standardConcentration(k), order);
} else {
// Non-interface species. There should be exactly one of these
if (foundStick) {
throw CanteraError("InterfaceKinetics::addReaction",
"Multiple non-interface species found"
"in sticking reaction: '" + r.equation() + "'");
}
foundStick = true;
A_rate *= sqrt(GasConstant/(2*Pi*p.molecularWeight(k)));
}
}
if (!foundStick) {
throw CanteraError("InterfaceKinetics::addReaction",
"No non-interface species found"
"in sticking reaction: '" + r.equation() + "'");
}
}
SurfaceArrhenius rate(A_rate, b_rate, r.rate.activationEnergy_R());

1
src/kinetics/Reaction.cpp
View file

@ -492,6 +492,7 @@ void setupInterfaceReaction(InterfaceReaction& R, const XML_Node& rxn_node)
XML_Node& arr = rxn_node.child("rateCoeff").child("Arrhenius");
if (lowercase(arr["type"]) == "stick") {
R.is_sticking_coefficient = true;
R.sticking_species = arr["species"];
}
setupElementaryReaction(R, rxn_node);
}