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This commit is contained in:
Dave Goodwin 2006-05-26 23:08:03 +00:00
parent 33b114b178
commit 1023b2bbcb
7 changed files with 164 additions and 186 deletions
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127
Cantera/src/LatticePhase.cpp Normal file
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@ -0,0 +1,127 @@
/**
*
* @file LatticePhase.cpp
*
* $Id$
*/
#ifdef WIN32
#pragma warning(disable:4786)
#pragma warning(disable:4503)
#endif
#include "ct_defs.h"
#include "mix_defs.h"
#include "LatticePhase.h"
#include "SpeciesThermo.h"
namespace Cantera {
doublereal LatticePhase::
enthalpy_mole() const {
doublereal p0 = m_spthermo->refPressure();
return GasConstant * temperature() *
mean_X(&enthalpy_RT()[0])
+ (pressure() - p0)/molarDensity();
}
doublereal LatticePhase::intEnergy_mole() const {
doublereal p0 = m_spthermo->refPressure();
return GasConstant * temperature() *
mean_X(&enthalpy_RT()[0])
- p0/molarDensity();
}
doublereal LatticePhase::entropy_mole() const {
return GasConstant * (mean_X(&entropy_R()[0]) -
sum_xlogx());
}
doublereal LatticePhase::gibbs_mole() const {
return enthalpy_mole() - temperature() * entropy_mole();
}
doublereal LatticePhase::cp_mole() const {
return GasConstant * mean_X(&cp_R()[0]);
}
void LatticePhase::getActivityConcentrations(doublereal* c) const {
getMoleFractions(c);
}
void LatticePhase::getActivityCoefficients(doublereal* ac) const {
for (int k = 0; k < m_kk; k++) {
ac[k] = 1.0;
}
}
doublereal LatticePhase::standardConcentration(int k) const {
return 1.0;
}
doublereal LatticePhase::logStandardConc(int k) const {
return 0.0;
}
void LatticePhase::getChemPotentials(doublereal* mu) const {
doublereal vdp = (pressure() - m_spthermo->refPressure())/
molarDensity();
doublereal xx;
doublereal rt = temperature() * GasConstant;
const array_fp& g_RT = gibbs_RT();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] = rt*(g_RT[k] + log(xx)) + vdp;
}
}
void LatticePhase::getStandardChemPotentials(doublereal* mu0) const {
getPureGibbs(mu0);
}
void LatticePhase::initThermo() {
m_kk = nSpecies();
m_mm = nElements();
doublereal tmin = m_spthermo->minTemp();
doublereal tmax = m_spthermo->maxTemp();
if (tmin > 0.0) m_tmin = tmin;
if (tmax > 0.0) m_tmax = tmax;
m_p0 = refPressure();
int leng = m_kk;
m_h0_RT.resize(leng);
m_g0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
setMolarDensity(m_molar_density);
}
void LatticePhase::_updateThermo() const {
doublereal tnow = temperature();
if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
throw CanteraError("_updateThermo","molar density changed from "
+fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
}
if (m_tlast != tnow) {
m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
&m_s0_R[0]);
m_tlast = tnow;
int k;
for (k = 0; k < m_kk; k++) {
m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
}
m_tlast = tnow;
}
}
void LatticePhase::setParametersFromXML(const XML_Node& eosdata) {
eosdata._require("model","Lattice");
m_molar_density = getFloat(i, "site_density", "-");
m_vacancy = getString(i, "vacancy_species");
}
}

176
Cantera/src/LatticePhase.cpp~
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@ -1,176 +0,0 @@
/**
*
* @file LatticeSolidPhase.cpp
*
* $Id$
*/
#ifdef WIN32
#pragma warning(disable:4786)
#pragma warning(disable:4503)
#endif
#include "ct_defs.h"
#include "mix_defs.h"
#include "LatticeSolidPhase.h"
#include "SpeciesThermo.h"
namespace Cantera {
doublereal LatticeSolidPhase::
enthalpy_mole() const {
doublereal p0 = m_spthermo->refPressure();
return GasConstant * temperature() *
mean_X(&enthalpy_RT()[0])
+ (pressure() - p0)/molarDensity();
}
doublereal LatticeSolidPhase::intEnergy_mole() const {
doublereal p0 = m_spthermo->refPressure();
return GasConstant * temperature() *
mean_X(&enthalpy_RT()[0])
- p0/molarDensity();
}
doublereal LatticeSolidPhase::entropy_mole() const {
return GasConstant * (mean_X(&entropy_R()[0]) -
sum_xlogx());
}
doublereal LatticeSolidPhase::gibbs_mole() const {
return enthalpy_mole() - temperature() * entropy_mole();
}
doublereal LatticeSolidPhase::cp_mole() const {
return GasConstant * mean_X(&cp_R()[0]);
}
void LatticeSolidPhase::getActivityConcentrations(doublereal* c) const {
getMoleFractions(c);
}
void LatticeSolidPhase::getActivityCoefficients(doublereal* ac) const {
for (int k = 0; k < m_kk; k++) {
ac[k] = 1.0;
}
}
doublereal LatticeSolidPhase::standardConcentration(int k) const {
return 1.0;
}
doublereal LatticeSolidPhase::logStandardConc(int k) const {
return 0.0;
}
void LatticeSolidPhase::getChemPotentials(doublereal* mu) const {
doublereal vdp = (pressure() - m_spthermo->refPressure())/
molarDensity();
doublereal xx;
doublereal rt = temperature() * GasConstant;
const array_fp& g_RT = gibbs_RT();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] = rt*(g_RT[k] + log(xx)) + vdp;
}
}
void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const {
getPureGibbs(mu0);
}
void LatticeSolidPhase::initThermo() {
m_kk = nSpecies();
m_mm = nElements();
doublereal tmin = m_spthermo->minTemp();
doublereal tmax = m_spthermo->maxTemp();
if (tmin > 0.0) m_tmin = tmin;
if (tmax > 0.0) m_tmax = tmax;
m_p0 = refPressure();
int leng = m_kk;
m_h0_RT.resize(leng);
m_g0_RT.resize(leng);
m_cp0_R.resize(leng);
m_s0_R.resize(leng);
setMolarDensity(m_molar_density);
const vector<string>& spnames = speciesNames();
int n, k, kl, namesize;
int nl = m_sitedens.size();
string s;
m_lattice.resize(m_kk,-1);
vector_fp conc(m_kk, 0.0);
compositionMap xx;
for (n = 0; n < nl; n++) {
for (k = 0; k < m_kk; k++) {
xx[speciesName(k)] = -1.0;
}
parseCompString(m_sp[n], xx);
for (k = 0; k < m_kk; k++) {
if (xx[speciesName(k)] != -1.0) {
conc[k] = m_sitedens[n]*xx[speciesName(k)];
m_lattice[k] = n;
}
}
}
for (k = 0; k < m_kk; k++) {
if (m_lattice[k] == -1) {
throw CanteraError("LatticeSolidPhase::"
"setParametersFromXML","Species "+speciesName(k)
+" not a member of any lattice.");
}
}
setMoleFractions(DATA_PTR(conc));
}
void LatticeSolidPhase::_updateThermo() const {
doublereal tnow = temperature();
if (fabs(molarDensity() - m_molar_density)/m_molar_density > 0.0001) {
throw CanteraError("_updateThermo","molar density changed from "
+fp2str(m_molar_density)+" to "+fp2str(molarDensity()));
}
if (m_tlast != tnow) {
m_spthermo->update(tnow, &m_cp0_R[0], &m_h0_RT[0],
&m_s0_R[0]);
m_tlast = tnow;
int k;
for (k = 0; k < m_kk; k++) {
m_g0_RT[k] = m_h0_RT[k] - m_s0_R[k];
}
m_tlast = tnow;
}
}
void LatticeSolidPhase::setParametersFromXML(const XML_Node& eosdata) {
eosdata._require("model","LatticeSolid");
XML_Node& la = eosdata.child("LatticeArray");
vector<XML_Node*> lattices;
la.getChildren("Lattice",lattices);
int n;
int nl = lattices.size();
doublereal site_density;
string vacancy;
doublereal sum = 0.0;
string s;
for (n = 0; n < nl; n++) {
XML_Node& i = *lattices[n];
site_density = getFloat(i, "site_density", "-");
vacancy = getString(i, "vacancy_species");
s = getString(i, "species");
m_sp.push_back(s);
m_vac.push_back(vacancy);
m_sitedens.push_back(site_density);
sum += site_density;
}
m_molar_density = sum;
}
}

16
Cantera/src/LatticePhase.h~ → Cantera/src/LatticePhase.h
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@ -1,6 +1,6 @@
/**
*
* @file LatticeSolidPhase.h
* @file LatticePhase.h
*/
/* $Author$
@ -11,8 +11,8 @@
*
*/
#ifndef CT_LATTICESOLID_H
#define CT_LATTICESOLID_H
#ifndef CT_LATTICE_H
#define CT_LATTICE_H
#include "ct_defs.h"
#include "mix_defs.h"
@ -23,18 +23,16 @@
namespace Cantera {
/**
* Overloads the virtual methods of class Thermo to implement the
* incompressible equation of state.
*/
class LatticeSolidPhase : public ThermoPhase {
class LatticePhase : public ThermoPhase {
public:
LatticeSolidPhase() : m_tlast(0.0) {}
LatticePhase() : m_tlast(0.0) {}
virtual ~LatticeSolidPhase() {}
virtual ~LatticePhase() {}
virtual int eosType() const { return cLatticeSolid; }
virtual int eosType() const { return cLattice; }
virtual doublereal enthalpy_mole() const;

1
Cantera/src/mix_defs.h
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@ -42,6 +42,7 @@ namespace Cantera {
const int cStoichSubstance = 5; // StoichSubstance.h
const int cLatticeSolid = 20; // LatticeSolidPhase.h
const int cLattice = 21;
// pure fluids with liquid/vapor eqs of state
const int cPureFluid = 10;

27
Cantera/src/stringUtils.cpp
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@ -124,6 +124,33 @@ namespace Cantera {
while (s != "");
}
/**
* Parse a composition string.
*/
void split(const string ss, vector<string>& w) {
string s = ss;
string::size_type icolon, ibegin, iend;
string name, num, nm;
do {
ibegin = s.find_first_not_of(", ;\n\t");
if (ibegin != string::npos) {
s = s.substr(ibegin,s.size());
iend = s.find_first_of(", ;\n\t");
if (iend != string::npos) {
w.push_back(s.substr(0, iend));
s = s.substr(iend+1, s.size());
}
else {
w.push_back(s.substr(0, s.size()));
return;
}
}
}
while (s != "");
}
int fillArrayFromString(const string& str, doublereal* a, char delim) {
string::size_type iloc;
int count = 0;

1
Cantera/src/stringUtils.h
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@ -23,6 +23,7 @@ namespace Cantera {
string stripnonprint(string s);
string lowercase(string s);
void parseCompString(const string ss, compositionMap& x);
void split(const string ss, vector<string>& w);
int fillArrayFromString(const string& str, doublereal* a, char delim = ' ');
string report(const ThermoPhase& th, bool show_thermo = true);
string formatCompList(const Phase& mix, int xyc);

2
Cantera/src/transport/MixTransport.cpp
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@ -133,7 +133,7 @@ namespace Cantera {
* and
* \f[
* \Phi_{k,j} = \frac{\left[1
* + \sqrt\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_k}}\right)\right]^2}
* + \sqrt{\left(\frac{\mu_k}{\mu_j}\sqrt{\frac{M_j}{M_k}}\right)}\right]^2}
* {\sqrt{8}\sqrt{1 + M_k/M_j}}
* \f]
* @see updateViscosity_T();