18 MixedSolventElectrolyte::MixedSolventElectrolyte() :
19 numBinaryInteractions_(0),
24 "To be removed after Cantera 2.4");
27 MixedSolventElectrolyte::MixedSolventElectrolyte(
const std::string& inputFile,
28 const std::string& id_) :
29 numBinaryInteractions_(0),
34 "To be removed after Cantera 2.4");
38 MixedSolventElectrolyte::MixedSolventElectrolyte(
XML_Node& phaseRoot,
39 const std::string& id_) :
40 numBinaryInteractions_(0),
45 "To be removed after Cantera 2.4");
57 for (
size_t k = 0; k <
m_kk; k++) {
71 for (
size_t k = 0; k <
m_kk; k++) {
82 for (
size_t i = 0; i <
m_kk; i++) {
93 for (
size_t i = 0; i <
m_kk; i++) {
104 for (
size_t i = 0; i <
m_kk; i++) {
120 for (
size_t k = 0; k <
m_kk; k++) {
128 for (
size_t k = 0; k <
m_kk; k++) {
143 for (
size_t k = 0; k <
m_kk; k++) {
147 for (
size_t k = 0; k <
m_kk; k++) {
163 for (
size_t k = 0; k <
m_kk; k++) {
168 for (
size_t k = 0; k <
m_kk; k++) {
180 for (
size_t iK = 0; iK <
m_kk; iK++) {
199 vbar[iK] += XA*XB*(g0+g1*XB)+((delAK-XA)*XB+XA*(delBK-XB))*(g0+g1*XB)+XA*XB*(delBK-XB)*g1;
217 if ((
int) id_.size() > 0 && phaseNode.
id() != id_) {
218 throw CanteraError(
"MixedSolventElectrolyte::initThermoXML",
219 "phasenode and Id are incompatible");
224 if (!phaseNode.
hasChild(
"thermo")) {
225 throw CanteraError(
"MixedSolventElectrolyte::initThermoXML",
226 "no thermo XML node");
229 string mString = thermoNode[
"model"];
231 throw CanteraError(
"MixedSolventElectrolyte::initThermoXML",
232 "Unknown thermo model: " + thermoNode[
"model"]);
237 if (thermoNode.
hasChild(
"activityCoefficients")) {
240 throw CanteraError(
"MixedSolventElectrolyte::initThermoXML",
241 "Unknown activity coefficient model: " + acNode[
"model"]);
243 for (
size_t i = 0; i < acNode.
nChildren(); i++) {
263 for (
size_t iK = 0; iK <
m_kk; iK++) {
278 lnActCoeff_Scaled_[iK] += (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1;
289 for (
size_t iK = 0; iK <
m_kk; iK++) {
304 double temp = (delAK * XB + XA * delBK - XA * XB) * (g0 + g1 * XB) + XA * XB * (delBK - XB) * g1;
314 for (
size_t k = 0; k <
m_kk; k++) {
322 for (
size_t k = 0; k <
m_kk; k++) {
328 doublereal* dlnActCoeffds)
const 333 for (
size_t iK = 0; iK <
m_kk; iK++) {
334 dlnActCoeffds[iK] = 0.0;
349 double dXA = dXds[iA];
350 double dXB = dXds[iB];
353 dlnActCoeffds[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB
364 for (
size_t iK = 0; iK <
m_kk; iK++) {
395 for (
size_t iK = 0; iK <
m_kk; iK++) {
396 for (
size_t iM = 0; iM <
m_kk; iM++) {
420 dlnActCoeffdlnN_(iK,iM) += g0*((delAM-XA)*(delBK-XB)+(delAK-XA)*(delBM-XB));
421 dlnActCoeffdlnN_(iK,iM) += 2*g1*((delAM-XA)*(delBK-XB)*XB+(delAK-XA)*(delBM-XB)*XB+(delBM-XB)*(delBK-XB)*XA);
448 for (
size_t k = 0; k <
m_kk; k++) {
456 for (
size_t k = 0; k <
m_kk; k++) {
465 for (
size_t k = 0; k <
m_kk; k++) {
466 for (
size_t m = 0; m <
m_kk; m++) {
467 dlnActCoeffdlnN[ld * k + m] = data[
m_kk * k + m];
493 string xname = xmLBinarySpecies.
name();
494 if (xname !=
"binaryNeutralSpeciesParameters") {
495 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies",
496 "Incorrect name for processing this routine: " + xname);
499 string iName = xmLBinarySpecies.
attrib(
"speciesA");
501 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies",
"no speciesA attrib");
503 string jName = xmLBinarySpecies.
attrib(
"speciesB");
505 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies",
"no speciesB attrib");
511 if (iSpecies ==
npos) {
515 if (
charge(iSpecies) != 0) {
516 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies",
"speciesA charge problem");
519 if (jSpecies ==
npos) {
523 if (
charge(jSpecies) != 0) {
524 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies",
"speciesB charge problem");
532 for (
size_t iChild = 0; iChild < xmLBinarySpecies.
nChildren(); iChild++) {
537 if (nodeName ==
"excessenthalpy") {
539 getFloatArray(xmlChild, vParams,
true,
"toSI",
"excessEnthalpy");
540 if (vParams.size() != 2) {
541 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies::excessEnthalpy for " + ispName
543 "wrong number of params found");
549 if (nodeName ==
"excessentropy") {
551 getFloatArray(xmlChild, vParams,
true,
"toSI",
"excessEntropy");
552 if (vParams.size() != 2) {
553 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies::excessEntropy for " + ispName
555 "wrong number of params found");
561 if (nodeName ==
"excessvolume_enthalpy") {
563 getFloatArray(xmlChild, vParams,
true,
"toSI",
"excessVolume_Enthalpy");
564 if (vParams.size() != 2) {
565 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies::excessVolume_Enthalpy for " + ispName
567 "wrong number of params found");
573 if (nodeName ==
"excessvolume_entropy") {
575 getFloatArray(xmlChild, vParams,
true,
"toSI",
"excessVolume_Entropy");
576 if (vParams.size() != 2) {
577 throw CanteraError(
"MixedSolventElectrolyte::readXMLBinarySpecies::excessVolume_Entropy for " + ispName
579 "wrong number of params found");
virtual void getdlnActCoeffdlnN_diag(doublereal *dlnActCoeffdlnN_diag) const
Get the array of log species mole number derivatives of the log activity coefficients.
void s_update_lnActCoeff() const
Update the activity coefficients.
virtual void getChemPotentials(doublereal *mu) const
Get the species chemical potentials. Units: J/kmol.
virtual void getdlnActCoeffdlnX_diag(doublereal *dlnActCoeffdlnX_diag) const
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component o...
CTML ("Cantera Markup Language") is the variant of XML that Cantera uses to store data...
std::string name() const
Returns the name of the XML node.
vector_fp dlnActCoeffdlnX_diag_
Storage for the current derivative values of the gradients with respect to logarithm of the mole frac...
virtual void getActivityCoefficients(doublereal *ac) const
Get the array of non-dimensional molar-based activity coefficients at the current solution temperatur...
doublereal temperature() const
Temperature (K).
void resize(size_t n, size_t m, doublereal v=0.0)
Resize the array, and fill the new entries with 'v'.
size_t getFloatArray(const XML_Node &node, vector_fp &v, const bool convert, const std::string &unitsString, const std::string &nodeName)
This function reads the current node or a child node of the current node with the default name...
size_t speciesIndex(const std::string &name) const
Returns the index of a species named 'name' within the Phase object.
virtual doublereal cv_mole() const
Molar heat capacity at constant volume. Units: J/kmol/K.
const size_t npos
index returned by functions to indicate "no position"
vector_fp m_HE_d_ij
Enthalpy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression...
Headers for the factory class that can create known ThermoPhase objects (see Thermodynamic Properties...
Class XML_Node is a tree-based representation of the contents of an XML file.
virtual void getCp_R(doublereal *cpr) const
Get the nondimensional Heat Capacities at constant pressure for the species standard states at the cu...
void warn_deprecated(const std::string &method, const std::string &extra)
Print a warning indicating that method is deprecated.
vector_fp m_SE_b_ij
Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression...
virtual void getPartialMolarVolumes(doublereal *vbar) const
Return an array of partial molar volumes for the species in the mixture.
doublereal RT() const
Return the Gas Constant multiplied by the current temperature.
void readXMLBinarySpecies(XML_Node &xmlBinarySpecies)
Process an XML node called "binaryNeutralSpeciesParameters".
virtual void getd2lnActCoeffdT2(doublereal *d2lnActCoeffdT2) const
Get the array of temperature second derivatives of the log activity coefficients. ...
virtual void initThermoXML(XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree.
vector_fp dlnActCoeffdlnN_diag_
Storage for the current derivative values of the gradients with respect to logarithm of the mole frac...
virtual void getdlnActCoeffdT(doublereal *dlnActCoeffdT) const
Get the array of temperature derivatives of the log activity coefficients.
void initLengths()
Initialize lengths of local variables after all species have been identified.
vector_fp d2lnActCoeffdT2_Scaled_
Storage for the current derivative values of the gradients with respect to temperature of the log of ...
virtual void getPartialMolarCp(doublereal *cpbar) const
Returns an array of partial molar entropies for the species in the mixture.
vector_fp m_HE_b_ij
Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression...
std::string speciesName(size_t k) const
Name of the species with index k.
virtual void initThermoXML(XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree.
virtual void initThermo()
virtual void getdlnActCoeffdlnN(const size_t ld, doublereal *const dlnActCoeffdlnN)
Get the array of derivatives of the log activity coefficients with respect to the log of the species ...
vector_fp m_VHE_d_ij
Enthalpy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression...
virtual doublereal enthalpy_mole() const
Molar enthalpy. Units: J/kmol.
void s_update_dlnActCoeff_dlnX_diag() const
Update the derivative of the log of the activity coefficients wrt log(mole fraction) ...
void resizeNumInteractions(const size_t num)
Resize internal arrays within the object that depend upon the number of binary Margules interaction t...
bool caseInsensitiveEquals(const std::string &input, const std::string &test)
Case insensitive equality predicate.
virtual void getStandardChemPotentials(doublereal *mu) const
Get the array of chemical potentials at unit activity for the species at their standard states at the...
Base class for exceptions thrown by Cantera classes.
vector_fp m_VHE_b_ij
Enthalpy term for the binary mole fraction interaction of the excess Gibbs free energy expression...
vector_fp m_VHE_c_ij
Enthalpy term for the ternary mole fraction interaction of the excess Gibbs free energy expression...
virtual void getdlnActCoeffds(const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const
Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.
virtual void initThermo()
void importPhase(XML_Node &phase, ThermoPhase *th)
Import a phase information into an empty ThermoPhase object.
vector_fp lnActCoeff_Scaled_
Storage for the current values of the activity coefficients of the species.
vector_fp m_VSE_c_ij
Entropy term for the ternary mole fraction interaction of the excess Gibbs free energy expression...
vector_fp m_VSE_d_ij
Entropy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression...
std::vector< size_t > m_pSpecies_B_ij
vector of species indices representing species B in the interaction
vector_fp m_SE_c_ij
Entropy term for the ternary mole fraction interaction of the excess Gibbs free energy expression...
vector_fp m_HE_c_ij
Enthalpy term for the ternary mole fraction interaction of the excess Gibbs free energy expression...
size_t numBinaryInteractions_
number of binary interaction expressions
virtual void getPartialMolarEntropies(doublereal *sbar) const
Returns an array of partial molar entropies for the species in the mixture.
bool hasChild(const std::string &ch) const
Tests whether the current node has a child node with a particular name.
virtual doublereal entropy_mole() const
Molar entropy. Units: J/kmol/K.
XML_Node & child(const size_t n) const
Return a changeable reference to the n'th child of the current node.
std::vector< size_t > m_pSpecies_A_ij
vector of species indices representing species A in the interaction
const doublereal SmallNumber
smallest number to compare to zero.
std::string attrib(const std::string &attr) const
Function returns the value of an attribute.
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
void s_update_dlnActCoeff_dlnN_diag() const
Update the derivative of the log of the activity coefficients wrt log(moles) - diagonal only...
std::string id() const
Return the id attribute, if present.
const doublereal GasConstant
Universal Gas Constant. [J/kmol/K].
Contains declarations for string manipulation functions within Cantera.
virtual doublereal cp_mole() const
Molar heat capacity at constant pressure. Units: J/kmol/K.
vector_fp moleFractions_
Storage for the current values of the mole fractions of the species.
size_t m_kk
Number of species in the phase.
Array2D dlnActCoeffdlnN_
Storage for the current derivative values of the gradients with respect to logarithm of the species m...
virtual void getEntropy_R(doublereal *sr) const
Get the array of nondimensional Entropy functions for the standard state species at the current T and...
void s_update_dlnActCoeff_dlnN() const
Update the derivative of the log of the activity coefficients wrt log(moles_m)
vector_fp m_SE_d_ij
Entropy term for the quaternary mole fraction interaction of the excess Gibbs free energy expression...
void zero()
Set all of the entries to zero.
virtual void initThermoFile(const std::string &inputFile, const std::string &id)
std::string toLowerCopy(const std::string &input)
Convert to lower case.
vector_fp m_VSE_b_ij
Entropy term for the binary mole fraction interaction of the excess Gibbs free energy expression...
Namespace for the Cantera kernel.
(see Thermodynamic Properties and class MixedSolventElectrolyte ).
size_t nChildren(bool discardComments=false) const
Return the number of children.
void s_update_dlnActCoeff_dT() const
Update the derivative of the log of the activity coefficients wrt T.
virtual void getEnthalpy_RT(doublereal *hrt) const
Get the nondimensional Enthalpy functions for the species at their standard states at the current T a...
doublereal charge(size_t k) const
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the...
virtual void getStandardVolumes(doublereal *vol) const
Get the molar volumes of the species standard states at the current T and P of the solution...
vector_fp dlnActCoeffdT_Scaled_
Storage for the current derivative values of the gradients with respect to temperature of the log of ...
virtual void getPartialMolarEnthalpies(doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture.