Made the report function a virtual function within the ThermoPhase
class. This means that the function can be modified depending on the inheritance. This allows for the printout of molalities and pH's for liquid phases where appropriate. Took out a duplicate function, report(), in the Cantera namespace. There was one in cxxutils.cpp and one in phasereport.cpp.
This commit is contained in:
Harry Moffat
parent
c65443d5e4
commit
c5f28afd19
18 changed files with 683 additions and 280 deletions
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@ -9,6 +9,7 @@
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#include "kernel/IdealGasPhase.h"
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#include "kernel/GRI_30_Kinetics.h"
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#include "kernel/importKinetics.h"
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#include "kernel/stringUtils.h"
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namespace Cantera {
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@ -29,7 +30,7 @@ namespace Cantera {
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bool operator!() { return !m_ok;}
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bool ready() const { return m_ok; }
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friend std::ostream& operator<<(std::ostream& s, GRI30& mix) {
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std::string r = report(mix, true);
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std::string r = Cantera::report(mix, true);
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s << r;
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return s;
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}
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@ -6,6 +6,7 @@
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#include "kernel/IdealGasPhase.h"
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#include "kernel/GasKinetics.h"
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#include "kernel/importKinetics.h"
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#include "kernel/stringUtils.h"
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namespace Cantera {
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@ -35,7 +36,7 @@ namespace Cantera {
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bool operator!() { return !m_ok;}
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bool ready() const { return m_ok; }
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friend std::ostream& operator<<(std::ostream& s, IdealGasMix& mix) {
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std::string r = report(mix, true);
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std::string r = Cantera::report(mix, true);
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s << r;
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return s;
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}
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@ -27,7 +27,7 @@ namespace Cantera {
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bool ready() const { return m_ok; }
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//friend std::ostream& operator<<(std::ostream& s, IdealGasMix& mix) {
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// std::string r = report(mix, true);
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// std::string r = Cantera::report(mix, true);
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// s << r;
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// return s;
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@ -8,6 +8,8 @@
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#include "kernel/PureFluidPhase.h"
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#include "kinetics.h"
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#include "kernel/stringUtils.h"
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namespace Cantera {
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@ -36,7 +38,7 @@ namespace Cantera {
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bool operator!() { return !m_ok;}
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bool ready() const { return m_ok; }
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friend std::ostream& operator<<(std::ostream& s, PureFluid& mix) {
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std::string r = report(mix, true);
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std::string r = Cantera::report(mix, true);
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s << r;
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return s;
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}
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@ -13,6 +13,8 @@
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namespace Cantera {
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ThermoPhase* importPhase(std::string infile, std::string id="");
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// -> this is a duplicate of a src/thermo/phasereport function
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// We'll leave it here so that these are available externally
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std::string report(const ThermoPhase& th, bool show_thermo);
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std::string formatCompList(const Phase& mix, int xyc);
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}
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@ -15,7 +15,7 @@ SUFFIXES= .cpp .d .o
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PIC_FLAG=@PIC@
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CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT) $(PIC_FLAG)
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OBJS = cxxutils.o importPhase.o
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OBJS = importPhase.o
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DEPENDS = $(OBJS:.o=.d)
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@ -11,107 +11,6 @@ using namespace std;
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namespace Cantera {
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/**
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* Format a summary of the mixture state for output.
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*/
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std::string report(const ThermoPhase& th, bool show_thermo) {
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try {
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char p[200];
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string s = "";
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sprintf(p, "\n temperature %12.6g K\n", th.temperature());
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s += p;
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sprintf(p, " pressure %12.6g Pa\n", th.pressure());
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s += p;
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sprintf(p, " density %12.6g kg/m^3\n", th.density());
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s += p;
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sprintf(p, " mean mol. weight %12.6g amu\n", th.meanMolecularWeight());
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s += p;
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if (show_thermo) {
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sprintf(p, "\n");
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s += p;
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sprintf(p, " 1 kg 1 kmol\n");
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s += p;
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sprintf(p, " ----------- ------------\n");
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s += p;
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sprintf(p, " enthalpy %12.6g %12.4g J\n",
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th.enthalpy_mass(), th.enthalpy_mole());
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s += p;
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sprintf(p, " internal energy %12.6g %12.4g J\n",
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th.intEnergy_mass(), th.intEnergy_mole());
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s += p;
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sprintf(p, " entropy %12.6g %12.4g J/K\n",
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th.entropy_mass(), th.entropy_mole());
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s += p;
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sprintf(p, " Gibbs function %12.6g %12.4g J\n",
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th.gibbs_mass(), th.gibbs_mole());
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s += p;
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sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
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th.cp_mass(), th.cp_mole());
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s += p;
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sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
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th.cv_mass(), th.cv_mole());
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s += p;
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}
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int kk = th.nSpecies();
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array_fp x(kk);
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array_fp y(kk);
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th.getMoleFractions(DATA_PTR(x));
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th.getMassFractions(DATA_PTR(y));
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int k;
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sprintf(p, "\n X Y \n");
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s += p;
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sprintf(p, " ------------- ------------\n");
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s += p;
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for (k = 0; k < kk; k++) {
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sprintf(p, "%18s %12.6e %12.6e\n",
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th.speciesName(k).c_str(), x[k], y[k]);
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s += p;
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}
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return s;
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}
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catch (CanteraError) {
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return std::string("<error>");
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}
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}
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/**
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* Format a composition list for output.
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*/
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std::string formatCompList(const Phase& mix, int xyc) {
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const doublereal Threshold = 1.e-20;
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char p[200];
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std::string s = "";
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int kk = mix.nSpecies();
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array_fp zz(kk);
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switch (xyc) {
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case 0: mix.getMoleFractions(DATA_PTR(zz)); break;
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case 1: mix.getMassFractions(DATA_PTR(zz)); break;
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case 2: mix.getConcentrations(DATA_PTR(zz)); break;
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default: return "error: xyc must be 0, 1, or 2";
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}
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doublereal z;
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int k;
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for (k = 0; k < kk; k++) {
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z = fabs(zz[k]);
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if (z < Threshold) zz[k] = 0.0;
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}
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for (k = 0; k < kk; k++) {
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sprintf(p, "%18s\t %12.6e\n", mix.speciesName(k).c_str(),
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zz[k]);
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s += p;
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}
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return s;
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}
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}
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@ -595,9 +595,134 @@ namespace Cantera {
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VPStandardStateTP::initThermoXML(phaseNode, id);
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}
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/**
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* Format a summary of the mixture state for output.
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*/
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std::string MolalityVPSSTP::report(bool show_thermo) const {
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char p[800];
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string s = "";
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try {
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if (name() != "") {
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sprintf(p, " \n %s:\n", name().c_str());
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s += p;
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}
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sprintf(p, " \n temperature %12.6g K\n", temperature());
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s += p;
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sprintf(p, " pressure %12.6g Pa\n", pressure());
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s += p;
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sprintf(p, " density %12.6g kg/m^3\n", density());
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s += p;
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sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
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s += p;
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doublereal phi = electricPotential();
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sprintf(p, " potential %12.6g V\n", phi);
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s += p;
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int kk = nSpecies();
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array_fp x(kk);
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array_fp molal(kk);
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array_fp mu(kk);
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array_fp muss(kk);
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array_fp acMolal(kk);
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array_fp actMolal(kk);
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getMoleFractions(&x[0]);
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getMolalities(&molal[0]);
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getChemPotentials(&mu[0]);
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getStandardChemPotentials(&muss[0]);
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getMolalityActivityCoefficients(&acMolal[0]);
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getActivities(&actMolal[0]);
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int iHp = speciesIndex("H+");
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if (iHp >= 0) {
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double pH = -log(actMolal[iHp]) / log(10.0);
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sprintf(p, " pH %12.4g \n", pH);
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s += p;
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}
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if (show_thermo) {
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sprintf(p, " \n");
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s += p;
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sprintf(p, " 1 kg 1 kmol\n");
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s += p;
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sprintf(p, " ----------- ------------\n");
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s += p;
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sprintf(p, " enthalpy %12.6g %12.4g J\n",
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enthalpy_mass(), enthalpy_mole());
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s += p;
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sprintf(p, " internal energy %12.6g %12.4g J\n",
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intEnergy_mass(), intEnergy_mole());
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s += p;
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sprintf(p, " entropy %12.6g %12.4g J/K\n",
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entropy_mass(), entropy_mole());
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s += p;
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sprintf(p, " Gibbs function %12.6g %12.4g J\n",
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gibbs_mass(), gibbs_mole());
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s += p;
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sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
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cp_mass(), cp_mole());
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s += p;
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try {
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sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
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cv_mass(), cv_mole());
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s += p;
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}
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catch(CanteraError) {
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sprintf(p, " heat capacity c_v <not implemented> \n");
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s += p;
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}
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}
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//doublereal rt = GasConstant * temperature();
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int k;
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sprintf(p, " \n");
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s += p;
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if (show_thermo) {
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sprintf(p, " X "
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" Molalities Chem.Pot. ChemPotSS ActCoeffMolal\n");
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s += p;
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sprintf(p, " "
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" (J/kmol) (J/kmol) \n");
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s += p;
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sprintf(p, " ------------- "
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" ------------ ------------ ------------ ------------\n");
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s += p;
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for (k = 0; k < kk; k++) {
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if (x[k] > SmallNumber) {
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sprintf(p, "%18s %12.6g %12.6g %12.6g %12.6g %12.6g\n",
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speciesName(k).c_str(), x[k], molal[k], mu[k], muss[k], acMolal[k]);
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}
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else {
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sprintf(p, "%18s %12.6g %12.6g N/A %12.6g %12.6g \n",
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speciesName(k).c_str(), x[k], molal[k], muss[k], acMolal[k]);
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}
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s += p;
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}
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}
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else {
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sprintf(p, " X"
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"Molalities\n");
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s += p;
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sprintf(p, " -------------"
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" ------------\n");
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s += p;
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for (k = 0; k < kk; k++) {
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sprintf(p, "%18s %12.6g %12.6g\n",
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speciesName(k).c_str(), x[k], molal[k]);
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s += p;
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}
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}
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} catch (CanteraError) {
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;
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}
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return s;
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}
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}
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@ -744,6 +744,13 @@ namespace Cantera {
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*/
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void setState_TPM(doublereal t, doublereal p, const std::string& m);
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//! returns a summary of the state of the phase as a string
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/*!
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* @param show_thermo If true, extra information is printed out
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* about the thermodynamic state of the system.
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*/
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virtual std::string report(bool show_thermo = true) const;
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private:
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void initLengths();
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@ -307,6 +307,126 @@ namespace Cantera {
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check();
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}
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/**
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* Format a summary of the mixture state for output.
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*/
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std::string PureFluidPhase::report(bool show_thermo) const {
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char p[800];
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string s = "";
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try {
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if (name() != "") {
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sprintf(p, " \n %s:\n", name().c_str());
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s += p;
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}
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sprintf(p, " \n temperature %12.6g K\n", temperature());
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s += p;
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sprintf(p, " pressure %12.6g Pa\n", pressure());
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s += p;
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sprintf(p, " density %12.6g kg/m^3\n", density());
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s += p;
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sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
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s += p;
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if (eosType() == cPureFluid) {
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double xx = ((PureFluidPhase *) (this))->vaporFraction();
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sprintf(p, " vapor fraction %12.6g \n",
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xx); //th.vaporFraction());
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s += p;
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}
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doublereal phi = electricPotential();
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if (phi != 0.0) {
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sprintf(p, " potential %12.6g V\n", phi);
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s += p;
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}
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if (show_thermo) {
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sprintf(p, " \n");
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s += p;
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sprintf(p, " 1 kg 1 kmol\n");
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s += p;
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sprintf(p, " ----------- ------------\n");
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s += p;
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sprintf(p, " enthalpy %12.6g %12.4g J\n",
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enthalpy_mass(), enthalpy_mole());
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s += p;
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sprintf(p, " internal energy %12.6g %12.4g J\n",
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intEnergy_mass(), intEnergy_mole());
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s += p;
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sprintf(p, " entropy %12.6g %12.4g J/K\n",
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entropy_mass(), entropy_mole());
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s += p;
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sprintf(p, " Gibbs function %12.6g %12.4g J\n",
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gibbs_mass(), gibbs_mole());
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s += p;
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sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
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cp_mass(), cp_mole());
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s += p;
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try {
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sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
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cv_mass(), cv_mole());
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s += p;
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}
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catch(CanteraError) {
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sprintf(p, " heat capacity c_v <not implemented> \n");
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s += p;
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}
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}
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int kk = nSpecies();
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array_fp x(kk);
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array_fp y(kk);
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array_fp mu(kk);
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getMoleFractions(&x[0]);
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getMassFractions(&y[0]);
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getChemPotentials(&mu[0]);
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doublereal rt = GasConstant * temperature();
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int k;
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//if (th.nSpecies() > 1) {
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if (show_thermo) {
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sprintf(p, " \n X "
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" Y Chem. Pot. / RT \n");
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s += p;
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sprintf(p, " ------------- "
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"------------ ------------\n");
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s += p;
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for (k = 0; k < kk; k++) {
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if (x[k] > SmallNumber) {
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sprintf(p, "%18s %12.6g %12.6g %12.6g\n",
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speciesName(k).c_str(), x[k], y[k], mu[k]/rt);
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}
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else {
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sprintf(p, "%18s %12.6g %12.6g \n",
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speciesName(k).c_str(), x[k], y[k]);
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}
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s += p;
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}
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}
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else {
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sprintf(p, " \n X"
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"Y\n");
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s += p;
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sprintf(p, " -------------"
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" ------------\n");
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s += p;
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for (k = 0; k < kk; k++) {
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sprintf(p, "%18s %12.6g %12.6g\n",
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speciesName(k).c_str(), x[k], y[k]);
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s += p;
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}
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}
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}
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//}
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catch (CanteraError) {
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;
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}
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return s;
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}
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}
|
||||
|
||||
#endif // WITH_PURE_FLUIDS
|
||||
|
|
|
|||
|
|
@ -1,6 +1,7 @@
|
|||
/**
|
||||
* @file PureFluidPhase.h
|
||||
* Header for a ThermoPhase object for a pure fluid phase consisting of gas, liquid, mixed-gas-liquid
|
||||
* Header for a ThermoPhase object for a pure fluid phase consisting of
|
||||
* gas, liquid, mixed-gas-liquid
|
||||
* and supercrit fluid (see \ref thermoprops
|
||||
* and class \link Cantera::PureFluidPhase PureFluidPhase\endlink).
|
||||
*
|
||||
|
|
@ -294,6 +295,14 @@ namespace Cantera {
|
|||
*/
|
||||
virtual void setParametersFromXML(const XML_Node& eosdata);
|
||||
|
||||
|
||||
//! returns a summary of the state of the phase as a string
|
||||
/*!
|
||||
* @param show_thermo If true, extra information is printed out
|
||||
* about the thermodynamic state of the system.
|
||||
*/
|
||||
virtual std::string report(bool show_thermo = true) const;
|
||||
|
||||
protected:
|
||||
|
||||
//! Main call to the tpx level to set the state of the system
|
||||
|
|
|
|||
|
|
@ -838,4 +838,118 @@ namespace Cantera {
|
|||
return (m_hasElementPotentials);
|
||||
}
|
||||
|
||||
/**
|
||||
* Format a summary of the mixture state for output.
|
||||
*/
|
||||
std::string ThermoPhase::report(bool show_thermo) const {
|
||||
|
||||
|
||||
char p[800];
|
||||
string s = "";
|
||||
try {
|
||||
if (name() != "") {
|
||||
sprintf(p, " \n %s:\n", name().c_str());
|
||||
s += p;
|
||||
}
|
||||
sprintf(p, " \n temperature %12.6g K\n", temperature());
|
||||
s += p;
|
||||
sprintf(p, " pressure %12.6g Pa\n", pressure());
|
||||
s += p;
|
||||
sprintf(p, " density %12.6g kg/m^3\n", density());
|
||||
s += p;
|
||||
sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
|
||||
s += p;
|
||||
|
||||
doublereal phi = electricPotential();
|
||||
if (phi != 0.0) {
|
||||
sprintf(p, " potential %12.6g V\n", phi);
|
||||
s += p;
|
||||
}
|
||||
if (show_thermo) {
|
||||
sprintf(p, " \n");
|
||||
s += p;
|
||||
sprintf(p, " 1 kg 1 kmol\n");
|
||||
s += p;
|
||||
sprintf(p, " ----------- ------------\n");
|
||||
s += p;
|
||||
sprintf(p, " enthalpy %12.6g %12.4g J\n",
|
||||
enthalpy_mass(), enthalpy_mole());
|
||||
s += p;
|
||||
sprintf(p, " internal energy %12.6g %12.4g J\n",
|
||||
intEnergy_mass(), intEnergy_mole());
|
||||
s += p;
|
||||
sprintf(p, " entropy %12.6g %12.4g J/K\n",
|
||||
entropy_mass(), entropy_mole());
|
||||
s += p;
|
||||
sprintf(p, " Gibbs function %12.6g %12.4g J\n",
|
||||
gibbs_mass(), gibbs_mole());
|
||||
s += p;
|
||||
sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
|
||||
cp_mass(), cp_mole());
|
||||
s += p;
|
||||
try {
|
||||
sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
|
||||
cv_mass(), cv_mole());
|
||||
s += p;
|
||||
}
|
||||
catch(CanteraError) {
|
||||
sprintf(p, " heat capacity c_v <not implemented> \n");
|
||||
s += p;
|
||||
}
|
||||
}
|
||||
|
||||
int kk = nSpecies();
|
||||
array_fp x(kk);
|
||||
array_fp y(kk);
|
||||
array_fp mu(kk);
|
||||
getMoleFractions(&x[0]);
|
||||
getMassFractions(&y[0]);
|
||||
getChemPotentials(&mu[0]);
|
||||
doublereal rt = GasConstant * temperature();
|
||||
int k;
|
||||
//if (th.nSpecies() > 1) {
|
||||
|
||||
if (show_thermo) {
|
||||
sprintf(p, " \n X "
|
||||
" Y Chem. Pot. / RT \n");
|
||||
s += p;
|
||||
sprintf(p, " ------------- "
|
||||
"------------ ------------\n");
|
||||
s += p;
|
||||
for (k = 0; k < kk; k++) {
|
||||
if (x[k] > SmallNumber) {
|
||||
sprintf(p, "%18s %12.6g %12.6g %12.6g\n",
|
||||
speciesName(k).c_str(), x[k], y[k], mu[k]/rt);
|
||||
}
|
||||
else {
|
||||
sprintf(p, "%18s %12.6g %12.6g \n",
|
||||
speciesName(k).c_str(), x[k], y[k]);
|
||||
}
|
||||
s += p;
|
||||
}
|
||||
}
|
||||
else {
|
||||
sprintf(p, " \n X"
|
||||
"Y\n");
|
||||
s += p;
|
||||
sprintf(p, " -------------"
|
||||
" ------------\n");
|
||||
s += p;
|
||||
for (k = 0; k < kk; k++) {
|
||||
sprintf(p, "%18s %12.6g %12.6g\n",
|
||||
speciesName(k).c_str(), x[k], y[k]);
|
||||
s += p;
|
||||
}
|
||||
}
|
||||
}
|
||||
//}
|
||||
catch (CanteraError) {
|
||||
;
|
||||
}
|
||||
return s;
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
}
|
||||
|
|
|
|||
|
|
@ -1501,6 +1501,13 @@ namespace Cantera {
|
|||
return m_chargeNeutralityNecessary;
|
||||
}
|
||||
|
||||
|
||||
//! returns a summary of the state of the phase as a string
|
||||
/*!
|
||||
* @param show_thermo If true, extra information is printed out
|
||||
* about the thermodynamic state of the system.
|
||||
*/
|
||||
virtual std::string report(bool show_thermo = true) const;
|
||||
|
||||
protected:
|
||||
|
||||
|
|
|
|||
|
|
@ -14,161 +14,50 @@ using namespace std;
|
|||
|
||||
namespace Cantera {
|
||||
|
||||
/**
|
||||
* Format a summary of the mixture state for output.
|
||||
*/
|
||||
string report(const ThermoPhase& th, bool show_thermo) {
|
||||
char p[200];
|
||||
string s = "";
|
||||
try {
|
||||
if (th.name() != "") {
|
||||
sprintf(p, " \n %s:\n", th.name().c_str());
|
||||
s += p;
|
||||
}
|
||||
sprintf(p, " \n temperature %12.6g K\n", th.temperature());
|
||||
s += p;
|
||||
sprintf(p, " pressure %12.6g Pa\n", th.pressure());
|
||||
s += p;
|
||||
sprintf(p, " density %12.6g kg/m^3\n", th.density());
|
||||
s += p;
|
||||
sprintf(p, " mean mol. weight %12.6g amu\n", th.meanMolecularWeight());
|
||||
s += p;
|
||||
#ifdef WITH_PURE_FLUIDS
|
||||
if (th.eosType() == cPureFluid) {
|
||||
double xx = ((PureFluidPhase*)(&th))->vaporFraction();
|
||||
// if (th.temperature() < th.critTemperature()) {
|
||||
sprintf(p, " vapor fraction %12.6g \n",
|
||||
xx); //th.vaporFraction());
|
||||
s += p;
|
||||
//}
|
||||
}
|
||||
#endif
|
||||
doublereal phi = th.electricPotential();
|
||||
if (phi != 0.0) {
|
||||
sprintf(p, " potential %12.6g V\n", phi);
|
||||
s += p;
|
||||
}
|
||||
if (show_thermo) {
|
||||
sprintf(p, " \n");
|
||||
s += p;
|
||||
sprintf(p, " 1 kg 1 kmol\n");
|
||||
s += p;
|
||||
sprintf(p, " ----------- ------------\n");
|
||||
s += p;
|
||||
sprintf(p, " enthalpy %12.6g %12.4g J\n",
|
||||
th.enthalpy_mass(), th.enthalpy_mole());
|
||||
s += p;
|
||||
sprintf(p, " internal energy %12.6g %12.4g J\n",
|
||||
th.intEnergy_mass(), th.intEnergy_mole());
|
||||
s += p;
|
||||
sprintf(p, " entropy %12.6g %12.4g J/K\n",
|
||||
th.entropy_mass(), th.entropy_mole());
|
||||
s += p;
|
||||
sprintf(p, " Gibbs function %12.6g %12.4g J\n",
|
||||
th.gibbs_mass(), th.gibbs_mole());
|
||||
s += p;
|
||||
sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
|
||||
th.cp_mass(), th.cp_mole());
|
||||
s += p;
|
||||
try {
|
||||
sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
|
||||
th.cv_mass(), th.cv_mole());
|
||||
s += p;
|
||||
}
|
||||
catch(CanteraError) {
|
||||
sprintf(p, " heat capacity c_v <not implemented> \n");
|
||||
s += p;
|
||||
}
|
||||
}
|
||||
/**
|
||||
* Format a summary of the mixture state for output.
|
||||
*/
|
||||
std::string report(const ThermoPhase& th, bool show_thermo) {
|
||||
return th.report(show_thermo);
|
||||
}
|
||||
|
||||
int kk = th.nSpecies();
|
||||
array_fp x(kk);
|
||||
array_fp y(kk);
|
||||
array_fp mu(kk);
|
||||
th.getMoleFractions(&x[0]);
|
||||
th.getMassFractions(&y[0]);
|
||||
th.getChemPotentials(&mu[0]);
|
||||
doublereal rt = GasConstant * th.temperature();
|
||||
int k;
|
||||
//if (th.nSpecies() > 1) {
|
||||
void writephase(const ThermoPhase& th, bool show_thermo) {
|
||||
string s = report(th, show_thermo);
|
||||
writelog(s+"\n");
|
||||
}
|
||||
|
||||
if (show_thermo) {
|
||||
sprintf(p, " \n X "
|
||||
" Y Chem. Pot. / RT \n");
|
||||
s += p;
|
||||
sprintf(p, " ------------- "
|
||||
"------------ ------------\n");
|
||||
s += p;
|
||||
for (k = 0; k < kk; k++) {
|
||||
if (x[k] > SmallNumber) {
|
||||
sprintf(p, "%18s %12.6g %12.6g %12.6g\n",
|
||||
th.speciesName(k).c_str(), x[k], y[k], mu[k]/rt);
|
||||
}
|
||||
else {
|
||||
sprintf(p, "%18s %12.6g %12.6g \n",
|
||||
th.speciesName(k).c_str(), x[k], y[k]);
|
||||
}
|
||||
s += p;
|
||||
}
|
||||
}
|
||||
else {
|
||||
sprintf(p, " \n X"
|
||||
"Y\n");
|
||||
s += p;
|
||||
sprintf(p, " -------------"
|
||||
" ------------\n");
|
||||
s += p;
|
||||
for (k = 0; k < kk; k++) {
|
||||
sprintf(p, "%18s %12.6g %12.6g\n",
|
||||
th.speciesName(k).c_str(), x[k], y[k]);
|
||||
s += p;
|
||||
}
|
||||
}
|
||||
}
|
||||
//}
|
||||
catch (CanteraError) {
|
||||
;
|
||||
}
|
||||
return s;
|
||||
/**
|
||||
* Format a composition list for output.
|
||||
*/
|
||||
std::string formatCompList(const Phase& mix, int xyc) {
|
||||
|
||||
const doublereal Threshold = 1.e-20;
|
||||
|
||||
char p[200];
|
||||
string s = "";
|
||||
int kk = mix.nSpecies();
|
||||
array_fp zz(kk);
|
||||
switch (xyc) {
|
||||
case 0: mix.getMoleFractions(&zz[0]); break;
|
||||
case 1: mix.getMassFractions(&zz[0]); break;
|
||||
case 2: mix.getConcentrations(&zz[0]); break;
|
||||
default: return "error: xyc must be 0, 1, or 2";
|
||||
}
|
||||
|
||||
void writephase(const ThermoPhase& th, bool show_thermo) {
|
||||
string s = report(th, show_thermo);
|
||||
writelog(s+"\n");
|
||||
doublereal z;
|
||||
int k;
|
||||
for (k = 0; k < kk; k++) {
|
||||
z = fabs(zz[k]);
|
||||
if (z < Threshold) zz[k] = 0.0;
|
||||
}
|
||||
|
||||
/**
|
||||
* Format a composition list for output.
|
||||
*/
|
||||
string formatCompList(const Phase& mix, int xyc) {
|
||||
|
||||
const doublereal Threshold = 1.e-20;
|
||||
|
||||
char p[200];
|
||||
string s = "";
|
||||
int kk = mix.nSpecies();
|
||||
array_fp zz(kk);
|
||||
switch (xyc) {
|
||||
case 0: mix.getMoleFractions(&zz[0]); break;
|
||||
case 1: mix.getMassFractions(&zz[0]); break;
|
||||
case 2: mix.getConcentrations(&zz[0]); break;
|
||||
default: return "error: xyc must be 0, 1, or 2";
|
||||
}
|
||||
|
||||
doublereal z;
|
||||
int k;
|
||||
for (k = 0; k < kk; k++) {
|
||||
z = fabs(zz[k]);
|
||||
if (z < Threshold) zz[k] = 0.0;
|
||||
}
|
||||
|
||||
for (k = 0; k < kk; k++) {
|
||||
sprintf(p, "%18s\t %12.6e\n", mix.speciesName(k).c_str(),
|
||||
zz[k]);
|
||||
s += p;
|
||||
}
|
||||
return s;
|
||||
for (k = 0; k < kk; k++) {
|
||||
sprintf(p, "%18s\t %12.6e\n", mix.speciesName(k).c_str(),
|
||||
zz[k]);
|
||||
s += p;
|
||||
}
|
||||
return s;
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -12,6 +12,8 @@ The problem can be divided up into two parts: estimating the Gibbs
|
|||
reaction delta for
|
||||
Na+ + Cl- = NaCl(solid)
|
||||
|
||||
(so that Del(Gf) = G(NaCl(solid)) - G(Na+) - G(Cl-))
|
||||
|
||||
and estimating the activity coefficients for the electrolytes at
|
||||
the solubility limit.
|
||||
|
||||
|
|
@ -39,7 +41,6 @@ From Codata key values for Thermodynamics:
|
|||
|
||||
|
||||
|
||||
|
||||
In addition, the relative humidity of the salt solution may be compared
|
||||
to the humidity above a pure water solution in order to understand
|
||||
the effects of the lowering of the water activity.
|
||||
|
|
|
|||
|
|
@ -2814,16 +2814,16 @@ Chemical Potentials of the Species: (dimensionless)
|
|||
|
||||
|
||||
Counters: Iterations Time (seconds)
|
||||
vcs_basopt: 3 0.00000E+00
|
||||
vcs_TP: 36 1.75000E+00
|
||||
vcs_basopt: 3 2.00000E-02
|
||||
vcs_TP: 36 1.74000E+00
|
||||
--------------------------------------------------------------------------------
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
||||
vcs_basopt: 3 3 0.00000E+00
|
||||
vcs_TP: 1 36 1.75000E+00
|
||||
vcs_basopt: 3 3 2.00000E-02
|
||||
vcs_TP: 1 36 1.74000E+00
|
||||
vcs_inest: 0 0.00000E+00
|
||||
vcs_TotalTime: 1.77000E+00
|
||||
vcs_TotalTime: 1.75000E+00
|
||||
|
||||
Results from vcs:
|
||||
|
||||
|
|
@ -2847,7 +2847,7 @@ N2 4.000e+00 9.763e-01 -5.719e+07
|
|||
OH 3.747e-07 9.146e-08 -2.670e+08
|
||||
NaCl(S) 4.788e+00 1.000e+00 -4.326e+08
|
||||
-------------------------------------------------------------
|
||||
Total time = 1.780000e+00 seconds
|
||||
Total time = 1.770000e+00 seconds
|
||||
*************** NaCl_electrolyte *****************
|
||||
Moles: 2.32742
|
||||
|
||||
|
|
@ -2857,6 +2857,8 @@ Moles: 2.32742
|
|||
pressure 101325 Pa
|
||||
density 1216.41 kg/m^3
|
||||
mean mol. weight 20.0596 amu
|
||||
potential 0 V
|
||||
pH 6.59
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
|
|
@ -2867,13 +2869,14 @@ Moles: 2.32742
|
|||
heat capacity c_p 3053.16 6.125e+04 J/K
|
||||
heat capacity c_v <not implemented>
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
H2O(L) 0.817565 0.734244 -124.003
|
||||
Cl- 0.0912175 0.161217 -72.3775
|
||||
H+ 7.91271e-10 3.97376e-11 -15.1739
|
||||
Na+ 0.0912175 0.104539 -102.139
|
||||
OH- 7.91271e-10 6.70891e-10 -108.829
|
||||
X Molalities Chem.Pot. ChemPotSS ActCoeffMolal
|
||||
(J/kmol) (J/kmol)
|
||||
------------- ------------ ------------ ------------ ------------
|
||||
H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
|
||||
Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
|
||||
H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
|
||||
Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
|
||||
OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
|
||||
|
||||
*************** air *****************
|
||||
Moles: 4.09718
|
||||
|
|
|
|||
|
|
@ -1,3 +1,67 @@
|
|||
Unknown Cantera EOS to VCSnonideal: 45012
|
||||
|
||||
================================================================================
|
||||
================ Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
|
||||
================================================================================
|
||||
Phase IDs of species
|
||||
species phaseID phaseName Initial_Estimated_gMols
|
||||
H2O(L) 0 NaCl_electrolyte 2000
|
||||
Cl- 0 NaCl_electrolyte 0
|
||||
H+ 0 NaCl_electrolyte 0
|
||||
Na+ 0 NaCl_electrolyte 0
|
||||
OH- 0 NaCl_electrolyte 0
|
||||
O2 1 air 0
|
||||
H2 1 air 0
|
||||
CO2 1 air 0
|
||||
H2O 1 air 0
|
||||
NaCl 1 air 0
|
||||
N2 1 air 4000
|
||||
OH 1 air 0
|
||||
NaCl(S) 2 NaCl(S) 5000
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Information about phases
|
||||
PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(gmol)
|
||||
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03
|
||||
air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03
|
||||
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03
|
||||
|
||||
================================================================================
|
||||
================ Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
|
||||
================================================================================
|
||||
|
||||
|
||||
================================================================================
|
||||
==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
|
||||
================================================================================
|
||||
|
||||
Phase IDs of species
|
||||
species phaseID phaseName Initial_Estimated_gMols
|
||||
H2O(L) 0 NaCl_electrolyte 2000
|
||||
Cl- 0 NaCl_electrolyte 0
|
||||
H+ 0 NaCl_electrolyte 0
|
||||
Na+ 0 NaCl_electrolyte 0
|
||||
OH- 0 NaCl_electrolyte 0
|
||||
O2 1 air 0
|
||||
H2 1 air 0
|
||||
CO2 1 air 0
|
||||
H2O 1 air 0
|
||||
NaCl 1 air 0
|
||||
N2 1 air 4000
|
||||
OH 1 air 0
|
||||
NaCl(S) 2 NaCl(S) 5000
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Information about phases
|
||||
PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(gmol)
|
||||
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03
|
||||
air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03
|
||||
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03
|
||||
|
||||
================================================================================
|
||||
==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
|
||||
================================================================================
|
||||
|
||||
|
||||
================================================================================
|
||||
==================== VCS_PROB: PROBLEM STATEMENT ===============================
|
||||
|
|
@ -63,6 +127,162 @@ Chemical Potentials: (J/kmol)
|
|||
==================== VCS_PROB: END OF PROBLEM STATEMENT ========================
|
||||
================================================================================
|
||||
|
||||
VCS CALCULATION METHOD
|
||||
|
||||
MultiPhase Object
|
||||
|
||||
|
||||
13 SPECIES 11 ELEMENTS 7 COMPONENTS
|
||||
5 PHASE1 SPECIES 7 PHASE2 SPECIES 1 SINGLE SPECIES PHASES
|
||||
|
||||
PRESSURE 101325.000 ATM
|
||||
TEMPERATURE 298.150 K
|
||||
PHASE1 INERTS 0.000
|
||||
PHASE2 INERTS 0.000
|
||||
|
||||
ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
|
||||
|
||||
O 2.000000000000E+03 2.000000000000E+03 0
|
||||
H 4.000000000000E+03 4.000000000000E+03 0
|
||||
C 0.000000000000E+00 0.000000000000E+00 0
|
||||
N 8.000000000000E+03 8.000000000000E+03 0
|
||||
Na 5.000000000000E+03 5.000000000000E+03 0
|
||||
Cl 5.000000000000E+03 5.000000000000E+03 0
|
||||
cn 0.000000000000E+00 0.000000000000E+00 2
|
||||
Fe 0.000000000000E+00 0.000000000000E+00 0
|
||||
E 0.000000000000E+00 0.000000000000E+00 1
|
||||
Si 0.000000000000E+00 0.000000000000E+00 0
|
||||
Ca 0.000000000000E+00 0.000000000000E+00 0
|
||||
|
||||
USER ESTIMATE OF EQUILIBRIUM
|
||||
Stan. Chem. Pot. in J/kmol
|
||||
|
||||
SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
|
||||
|
||||
O H C N Na Cl cn Fe E Si Ca SI(I)
|
||||
NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num
|
||||
N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num
|
||||
H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num
|
||||
H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num
|
||||
Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num
|
||||
OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num
|
||||
CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num
|
||||
H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num
|
||||
H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num
|
||||
NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num
|
||||
Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num
|
||||
O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num
|
||||
OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num
|
||||
|
||||
|
||||
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
--------------------------------------------------------------------------------
|
||||
VCS_TP REPORT
|
||||
--------------------------------------------------------------------------------
|
||||
--------------------------------------------------------------------------------
|
||||
Temperature = 3e+02 Kelvin
|
||||
Pressure = 1.0132e+05 Atmos
|
||||
Volume = 1.0041e+05 cm**3
|
||||
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType
|
||||
--------------------------------------------------------------------------------
|
||||
NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0
|
||||
N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0
|
||||
H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0
|
||||
Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0
|
||||
H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 0
|
||||
OH 3.7473450E-04 9.1461582E-08 -1.0769E+02 0
|
||||
CO2 0.0000000E+00 0.0000000E+00 -5.1513E+02 0
|
||||
Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum
|
||||
H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum
|
||||
H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum
|
||||
OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 MolNum
|
||||
NaCl 3.9996395E-29 9.7619345E-33 -1.7452E+02 MolNum
|
||||
O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|ComponentID| 0 1 2 3 4 5 6 | |
|
||||
| Components| NaCl(S) N2 H2O(L) Na+ H+ OH CO2 | |
|
||||
NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
7 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
|
||||
8 H2O | 97.2 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -3.15e-10 |
|
||||
9 NaCl | 4e-29 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | -5.03e-11 |
|
||||
10 Cl- | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 |
|
||||
11 H2 | 0.000187 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -6.93e-10 |
|
||||
12 OH- | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
||||
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
| ElementID | 0 1 2 3 4 5 6 7 8 9 10 | |
|
||||
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
|
||||
PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total |
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 -5.56e-15 0 5.56e-15 0 0 | -2.73006234953E+05 |
|
||||
1 air | 4.097e+03 | 97.2 194 0 8e+03 4e-29 4e-29 0 0 0 0 0 | -1.04327434124E+05 |
|
||||
2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676806E+05 |
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 -5.56e-15 0 5.56e-15 0 0 | -1.21286734588E+06 |
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+06
|
||||
|
||||
Elemental Abundances: Actual Target Type ElActive
|
||||
O 2.000000000000E+03 2.000000000000E+03 0 1
|
||||
H 4.000000000000E+03 4.000000000000E+03 0 1
|
||||
C 0.000000000000E+00 0.000000000000E+00 0 1
|
||||
N 8.000000000000E+03 8.000000000000E+03 0 1
|
||||
Na 5.000000000000E+03 5.000000000000E+03 0 1
|
||||
Cl 5.000000000000E+03 5.000000000000E+03 0 1
|
||||
cn -5.561230390582E-15 0.000000000000E+00 2 1
|
||||
Fe 0.000000000000E+00 0.000000000000E+00 0 1
|
||||
E 5.561230390582E-15 0.000000000000E+00 1 0
|
||||
Si 0.000000000000E+00 0.000000000000E+00 0 1
|
||||
Ca 0.000000000000E+00 0.000000000000E+00 0 1
|
||||
|
||||
|
||||
---------------------------------------------------------------------------------------------
|
||||
Chemical Potentials of the Species: (dimensionless)
|
||||
(RT = 2.47896e+06 J/kmol)
|
||||
Name TMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
|
||||
N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 |
|
||||
H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
|
||||
Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
|
||||
H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
|
||||
OH 3.7473450E-04 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 |
|
||||
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.3067997E+02 | 0.0000000E+00 | -5.1513E+02 |
|
||||
Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
|
||||
H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 |
|
||||
H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 |
|
||||
OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
|
||||
NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 |
|
||||
O2 8.9465959E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
Counters: Iterations Time (seconds)
|
||||
vcs_basopt: 3 0.00000E+00
|
||||
vcs_TP: 36 1.66000E+00
|
||||
--------------------------------------------------------------------------------
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
||||
vcs_basopt: 3 3 0.00000E+00
|
||||
vcs_TP: 1 36 1.66000E+00
|
||||
vcs_inest: 0 0.00000E+00
|
||||
vcs_TotalTime: 1.68000E+00
|
||||
|
||||
Results from vcs:
|
||||
|
||||
|
|
@ -95,6 +315,8 @@ Moles: 2.32742
|
|||
pressure 101325 Pa
|
||||
density 1216.41 kg/m^3
|
||||
mean mol. weight 20.0596 amu
|
||||
potential 0 V
|
||||
pH 6.59
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
|
|
@ -105,13 +327,14 @@ Moles: 2.32742
|
|||
heat capacity c_p 3053.16 6.125e+04 J/K
|
||||
heat capacity c_v <not implemented>
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
H2O(L) 0.817565 0.734244 -124.003
|
||||
Cl- 0.0912175 0.161217 -72.3775
|
||||
H+ 7.91271e-10 3.97376e-11 -15.1739
|
||||
Na+ 0.0912175 0.104539 -102.139
|
||||
OH- 7.91271e-10 6.70891e-10 -108.829
|
||||
X Molalities Chem.Pot. ChemPotSS ActCoeffMolal
|
||||
(J/kmol) (J/kmol)
|
||||
------------- ------------ ------------ ------------ ------------
|
||||
H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
|
||||
Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
|
||||
H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
|
||||
Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
|
||||
OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
|
||||
|
||||
*************** air *****************
|
||||
Moles: 4.09718
|
||||
|
|
|
|||
|
|
@ -17,7 +17,7 @@ testName=NaCl_equil
|
|||
#################################################################
|
||||
MPEQUIL_EXE=${MPEQUIL_EXE:=nacl_equil}
|
||||
|
||||
$MPEQUIL_EXE -d 2 > out.txt 2>err_out.txt
|
||||
$MPEQUIL_EXE -d 3 > out.txt 2>err_out.txt
|
||||
retnStat=$?
|
||||
if test $retnStat != "0"
|
||||
then
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue