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InterfaceKinetics rewrite -> next iteration. Addition of Affinity input terms.

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This commit is contained in:
Harry Moffat 2014-09-03 16:46:53 +00:00
parent 021c8f9880
commit 42a934a37e
3 changed files with 123 additions and 2 deletions
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22
include/cantera/kinetics/ReactionData.h
View file

@ -25,6 +25,8 @@ public:
number(0),
rxn_number(0),
filmResistivity(0.0),
equilibriumConstantPower(1.0),
affinityPower(1.0),
reversible(true),
duplicate(false),
rateCoeffType(ARRHENIUS_REACTION_RATECOEFF_TYPE),
@ -107,8 +109,23 @@ public:
/*!
* Only valid for Butler-Volmer formulations.
* Units are in ohms m2.
* default = 0.0 ohms m2
*/
double filmResistivity;
doublereal filmResistivity;
//! Power of the equilibrium constant within the Affinity representation
/*!
* Only valid for Affinity representation.
* default = 1.0
*/
doublereal equilibriumConstantPower;
//! Power of the "One minus Affinity" term within the Affinity representation
/*!
* Only valud for Affinity representation
* default = 1.0
*/
doublereal affinityPower;
//! True if the current reaction is reversible. False otherwise
bool reversible;
@ -174,7 +191,8 @@ public:
//! phases with unity activities.
bool isReversibleWithFrac;
doublereal beta; //!< for electrochemical reactions
//! Forward value of the apparent Electrochemical transfer coefficient
doublereal beta;
//! Arrhenius parameters for P-log reactions.
//! The keys are the pressures corresponding to each Arrhenius expression.

6
include/cantera/kinetics/importKinetics.h
View file

@ -105,6 +105,12 @@ extern bool getOrders(const XML_Node& rxnNode, Kinetics& kin,
vector_fp& order, vector_fp& fullForwardsOrders,
const ReactionRules& rules);
extern bool getRxnFormulation(const XML_Node& rxnNode, Kinetics& kin,
std::string default_phase, const ReactionData& rdata,
vector_fp& order, vector_fp& fullForwardsOrders,
doublereal &affinityPower,
doublereal & equilibriumConstantPower,
const ReactionRules& rules);
//! Read the rate coefficient data from the XML file.
/*!

97
src/kinetics/importKinetics.cpp
View file

@ -407,6 +407,92 @@ bool getOrders(const XML_Node& rxnNode, Kinetics& kin,
return true;
}
//====================================================================================================================
bool getRxnFormulation(const XML_Node& rxnNode, Kinetics& kin,
std::string default_phase, const ReactionData& rdata,
vector_fp& order, vector_fp& fullForwardsOrders,
doublereal &affinityPower,doublereal & equilibriumConstantPower,
const ReactionRules& rules)
{
//
// Gather the number of species in the kinetics object and resize fullForwardsOrders
//
size_t nsp = kin.nTotalSpecies();
fullForwardsOrders.resize(nsp, 0.0);
const std::vector<size_t>& reactants = rdata.reactants;
//const std::vector<doublereal>& rstoich = rdata.rstoich;
const std::vector<size_t>& products = rdata.products;
const std::vector<doublereal>& pstoich = rdata.pstoich;
if (rxnNode.hasChild("reactionOrderFormulation")) {
XML_Node& rfNode = rxnNode.child("reactionOrderFormulation");
//
// read the model attribute and figure out how to initialize the full orders vector.
//
string baseHndling = rfNode["model"];
string ss = lowercase(baseHndling);
if (ss == "zeroorders") {
for (size_t k = 0; k < nsp; k++) {
fullForwardsOrders[k] = 0.0;
}
} else if (ss == "reactantorders") {
for (size_t k = 0; k < nsp; k++) {
fullForwardsOrders[k] = 0.0;
}
for (size_t n = 0; n < order.size(); n++) {
size_t k = reactants[n];
double fac = order[n];
fullForwardsOrders[k] = fac;
}
} else if (ss == "butlervolmerorders") {
//
// ok first thing to do is get the electrochemical transfer coefficient
// since the order depend on the value.
// Also, if we don't find one, then it's an error
double beta = -10.0;
if (rxnNode.hasChild("rateCoeff")) {
XML_Node& rc = rxnNode.child("rateCoeff");
if (rc.hasChild("electrochem")) {
XML_Node& eb = rc.child("electrochem");
string sbeta = eb["beta"];
beta = fpValueCheck(sbeta);
}
}
if (beta == -10.0) {
throw CanteraError("getRxnFormulation()",
"ButlerVolmerOrders model requested but no electrochem beta input");
}
double betar = 1.0 - beta;
for (size_t k = 0; k < nsp; k++) {
fullForwardsOrders[k] = 0.0;
}
for (size_t n = 0; n < reactants.size(); n++) {
size_t k = reactants[n];
double fac = order[n];
fullForwardsOrders[k] += fac * betar;
}
for (size_t n = 0; n < products.size(); n++) {
size_t k = products[n];
double fac = pstoich[n];
fullForwardsOrders[k] += fac * beta;
}
} else {
throw CanteraError("getRxnFormulation()", "unknown model for reactionOrders XML_Node: " + baseHndling);
}
if (rfNode.hasChild("affinityPower")) {
XML_Node& fNode = rxnNode.child("affinityPower");
affinityPower = fpValueCheck( fNode() );
}
if (rfNode.hasChild("equilibriumConstantPower")) {
XML_Node& eNode = rxnNode.child("equilibriumConstantPower");
equilibriumConstantPower = fpValueCheck( eNode() );
}
}
return true;
}
//====================================================================================================================
/**
* getArrhenius() parses the xml element called Arrhenius.
* The Arrhenius expression is
@ -920,6 +1006,15 @@ bool rxninfo::installReaction(int iRxn, const XML_Node& rxnNode, Kinetics& kin,
rdata.filmResistivity = fpValueCheck( fNode() );
}
}
//
// Fill in the global reaction formulation terms (Affinity reactions)
//
if (rxnNode.hasChild("reactionOrderFormulation")) {
ok = getRxnFormulation(rxnNode, kin, default_phase, rdata,
rdata.rorder, rdata.forwardFullOrder_, rdata.affinityPower,
rdata.equilibriumConstantPower, rules);
}
//
// Fill in the forwardFullOrder_ array
//
@ -928,6 +1023,8 @@ bool rxninfo::installReaction(int iRxn, const XML_Node& rxnNode, Kinetics& kin,
rdata.rorder, rdata.forwardFullOrder_, rules);
}
// Some reactions can be elementary reactions but have fractional
// stoichiometries wrt to some products and reactants. An example of these
// are solid reactions involving phase transformations. Species with