Added the Cp HMWSoln test.
This commit is contained in:
Harry Moffat
parent
f6f47c9d6b
commit
ce87b6434c
12 changed files with 1238 additions and 0 deletions
11
test_problems/cathermo/HMW_graph_CpvT/.cvsignore
Normal file
11
test_problems/cathermo/HMW_graph_CpvT/.cvsignore
Normal file
|
|
@ -0,0 +1,11 @@
|
||||||
|
Makefile
|
||||||
|
diff_test.out
|
||||||
|
output.txt
|
||||||
|
outputa.txt
|
||||||
|
sortAlgorithms.d
|
||||||
|
table.csv
|
||||||
|
.depends
|
||||||
|
Cp_standalone
|
||||||
|
HMW_graph_CpvT
|
||||||
|
HMW_graph_CpvT.d
|
||||||
|
|
||||||
192
test_problems/cathermo/HMW_graph_CpvT/Cp_standalone.cpp
Normal file
192
test_problems/cathermo/HMW_graph_CpvT/Cp_standalone.cpp
Normal file
|
|
@ -0,0 +1,192 @@
|
||||||
|
|
||||||
|
#include <stdio.h>
|
||||||
|
#include <stdlib.h>
|
||||||
|
#include <math.h>
|
||||||
|
|
||||||
|
using namespace std;
|
||||||
|
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Values of A_J/R : tabular form
|
||||||
|
* units sqrt(kg/gmol),
|
||||||
|
*/
|
||||||
|
double A_JdR(double temp) {
|
||||||
|
double retn;
|
||||||
|
if (temp == 323.15) {
|
||||||
|
retn = 5.50274;
|
||||||
|
} else if (temp == 473.15) {
|
||||||
|
retn = 24.8263;
|
||||||
|
} else {
|
||||||
|
printf("A_JdR unknown temp value %g\n", temp);
|
||||||
|
exit(-1);
|
||||||
|
}
|
||||||
|
return retn;
|
||||||
|
}
|
||||||
|
|
||||||
|
double Beta0(double temp, int ifunc) {
|
||||||
|
double q1 = 0.0765;
|
||||||
|
double q2 = -777.03;
|
||||||
|
double q3 = -4.4706;
|
||||||
|
double q4 = 0.008946;
|
||||||
|
double q5 = -3.3158E-6;
|
||||||
|
double retn;
|
||||||
|
double tref = 298.15;
|
||||||
|
if (ifunc == 0) {
|
||||||
|
retn = q1 + q2 * (1.0/temp - 1.0/tref)
|
||||||
|
+ q3 * (log(temp/tref)) + q4 * (temp - tref)
|
||||||
|
+ q5 * (temp * temp - tref * tref);
|
||||||
|
} else if (ifunc == 1) {
|
||||||
|
retn = (- q2 * 1.0/(temp* temp)
|
||||||
|
+ q3 / temp
|
||||||
|
+ q4
|
||||||
|
+ 2.0 * temp * q5);
|
||||||
|
} else if (ifunc == 2) {
|
||||||
|
retn = ( 2.0 * q2 * 1.0/(temp* temp*temp)
|
||||||
|
- q3 / (temp*temp)
|
||||||
|
+ 2.0 * q5);
|
||||||
|
} else {
|
||||||
|
exit(-1);
|
||||||
|
}
|
||||||
|
return retn;
|
||||||
|
}
|
||||||
|
|
||||||
|
double Beta1(double temp, int ifunc) {
|
||||||
|
double q6 = 0.2664;
|
||||||
|
double q9 = 6.1608E-5;
|
||||||
|
double q10 = 1.0715E-6;
|
||||||
|
double retn;
|
||||||
|
double tref = 298.15;
|
||||||
|
if (ifunc == 0) {
|
||||||
|
retn = q6 + q9 * (temp - tref)
|
||||||
|
+ q10 * (temp * temp - tref * tref);
|
||||||
|
} else if (ifunc == 1) {
|
||||||
|
retn = q9 + 2.0 * q10 * temp;
|
||||||
|
} else if (ifunc == 2) {
|
||||||
|
retn = 2.0 * q10;
|
||||||
|
} else {
|
||||||
|
exit(-1);
|
||||||
|
}
|
||||||
|
return retn;
|
||||||
|
}
|
||||||
|
|
||||||
|
double Cphi(double temp, int ifunc) {
|
||||||
|
double q11 = 0.00127;
|
||||||
|
double q12 = 33.317;
|
||||||
|
double q13 = 0.09421;
|
||||||
|
double q14 = -4.655E-5;
|
||||||
|
double retn;
|
||||||
|
double tref = 298.15;
|
||||||
|
if (ifunc == 0) {
|
||||||
|
retn = q11 + q12 * (1.0/temp - 1.0/tref)
|
||||||
|
+ q13 * (log(temp/tref)) + q14 * (temp - tref);
|
||||||
|
} else if (ifunc == 1) {
|
||||||
|
retn = - q12 / (temp * temp)
|
||||||
|
+ q13 / temp + q14;
|
||||||
|
} else if (ifunc == 2) {
|
||||||
|
retn = + 2.0 * q12 / (temp * temp * temp)
|
||||||
|
- q13 / (temp * temp) ;
|
||||||
|
} else {
|
||||||
|
exit(-1);
|
||||||
|
}
|
||||||
|
return retn;
|
||||||
|
}
|
||||||
|
|
||||||
|
double calc(double temp, double Iionic) {
|
||||||
|
/*
|
||||||
|
* Gas Constant in J gmol-1 K-1
|
||||||
|
*/
|
||||||
|
double GasConst = 8.314472;
|
||||||
|
|
||||||
|
double Aphi = 0.0;
|
||||||
|
if (temp == 323.15) {
|
||||||
|
Aphi = 0.4102995331359;
|
||||||
|
} else if (temp == 473.15) {
|
||||||
|
Aphi = 0.622777;
|
||||||
|
} else {
|
||||||
|
printf("ERROR: unknown temp\n");
|
||||||
|
exit(-1);
|
||||||
|
}
|
||||||
|
//printf(" Aphi = %g\n", Aphi);
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Calculate A_H in J gmol-1 sqrt(kg/gmol)
|
||||||
|
*/
|
||||||
|
double A_J = A_JdR(temp);
|
||||||
|
A_J *= GasConst;
|
||||||
|
|
||||||
|
double beta0prime2 = Beta0(temp, 2);
|
||||||
|
printf(" beta0prime2 = %g\n", beta0prime2);
|
||||||
|
|
||||||
|
double beta1prime2 = Beta1(temp, 2);
|
||||||
|
printf(" beta1prime2 = %g\n", beta1prime2);
|
||||||
|
|
||||||
|
double cphiprime2 = Cphi(temp, 2);
|
||||||
|
printf(" Cphiprime2 = %g\n", cphiprime2);
|
||||||
|
|
||||||
|
double beta0prime = Beta0(temp, 1);
|
||||||
|
printf(" beta0prime2 = %g\n", beta0prime);
|
||||||
|
|
||||||
|
double beta1prime = Beta1(temp, 1);
|
||||||
|
printf(" beta1prime = %g\n", beta1prime);
|
||||||
|
|
||||||
|
double cphiprime = Cphi(temp, 1);
|
||||||
|
printf(" Cphiprime = %g\n", cphiprime);
|
||||||
|
|
||||||
|
double vm = 1.0;
|
||||||
|
double vx = 1.0;
|
||||||
|
double v = vm + vx;
|
||||||
|
double m = Iionic;
|
||||||
|
double zm = 1.;
|
||||||
|
double zx = 1.0;
|
||||||
|
|
||||||
|
double sqrtI = sqrt(Iionic);
|
||||||
|
|
||||||
|
double alpha = 2.0;
|
||||||
|
double a2 = alpha * alpha;
|
||||||
|
double b = 1.2;
|
||||||
|
|
||||||
|
double Bpmx = beta0prime + 2.0 * beta1prime / (a2* Iionic) *
|
||||||
|
(1.0 - (1.0 + alpha * sqrtI) * exp(-alpha*sqrtI) );
|
||||||
|
|
||||||
|
double Bppmx = beta0prime2 + 2.0 * beta1prime2 / (a2* Iionic) *
|
||||||
|
(1.0 - (1.0 + alpha * sqrtI) * exp(-alpha*sqrtI) );
|
||||||
|
|
||||||
|
double Cpmx = 0.5 * sqrt(vm * vx) * cphiprime;
|
||||||
|
|
||||||
|
double Cppmx = 0.5 * sqrt(vm * vx) * cphiprime2;
|
||||||
|
|
||||||
|
double Bmx = Bppmx + 2.0 / temp * Bpmx;
|
||||||
|
double Cmx = Cppmx + 2.0 / temp * Cpmx;
|
||||||
|
|
||||||
|
double phiJ = v * zm * zx * (A_J/(2.*b)) * log(1 + 1.2 * sqrtI) -
|
||||||
|
2 * vm * vx * GasConst * temp * temp * ( m * Bmx + m * m * Cmx);
|
||||||
|
phiJ *= 1.0E-3;
|
||||||
|
printf(" phiJ = %15.8g kJ/gmolSalt\n", phiJ);
|
||||||
|
|
||||||
|
double molecWeight = 18.01528;
|
||||||
|
|
||||||
|
double RT = GasConst * temp * 1.0E-3;
|
||||||
|
|
||||||
|
|
||||||
|
double xo = 1.0 / (molecWeight/1000. * 2 * m + 1.0);
|
||||||
|
printf(" no = %g\n", xo);
|
||||||
|
|
||||||
|
return phiJ;
|
||||||
|
}
|
||||||
|
|
||||||
|
main() {
|
||||||
|
|
||||||
|
printf("Standalone test of the apparent relative molal enthalpy, phiL:\n");
|
||||||
|
printf(" (Check against simple formula in Silvester&Pitzer, J. Phys. Chem. 81, 1822 (1977)\n");
|
||||||
|
|
||||||
|
printf("T = 50C\n");
|
||||||
|
double Iionic = 6.146;
|
||||||
|
printf("Ionic Strength = %g\n", Iionic);
|
||||||
|
|
||||||
|
double res = calc(273.15 + 50., Iionic);
|
||||||
|
printf("T = 200C\n");
|
||||||
|
printf("Ionic Strength = %g\n", Iionic);
|
||||||
|
|
||||||
|
res = calc(273.15 + 200., Iionic);
|
||||||
|
|
||||||
|
}
|
||||||
243
test_problems/cathermo/HMW_graph_CpvT/HMW_NaCl_sp1977_alt.xml
Normal file
243
test_problems/cathermo/HMW_graph_CpvT/HMW_NaCl_sp1977_alt.xml
Normal file
|
|
@ -0,0 +1,243 @@
|
||||||
|
<?xml version="1.0"?>
|
||||||
|
<!--
|
||||||
|
$Id$
|
||||||
|
$Source$
|
||||||
|
$Name$
|
||||||
|
|
||||||
|
NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
|
||||||
|
|
||||||
|
(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
|
||||||
|
8. High-Temperature Properties, including Enthalpy and Heat
|
||||||
|
Capacity, with application to sodium chloride",
|
||||||
|
J. Phys. Chem., 81, 19 1822 - 1828 (1977)
|
||||||
|
|
||||||
|
This modification reworks the Na+ standard state shomate
|
||||||
|
polynomial, so that the resulting DeltaG0 for the NaCl(s) -> Na+ + Cl-
|
||||||
|
reaction agrees closely with Silvester and Pitzer. The main
|
||||||
|
effect that this has is to change the predicted Na+ heat capacity
|
||||||
|
at low temperatures.
|
||||||
|
|
||||||
|
-->
|
||||||
|
<ctml>
|
||||||
|
<phase id="NaCl_electrolyte" dim="3">
|
||||||
|
<speciesArray datasrc="#species_waterSolution">
|
||||||
|
H2O(L) Cl- H+ Na+ OH-
|
||||||
|
</speciesArray>
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
|
||||||
|
<pressure units="Pa"> 101325.0 </pressure>
|
||||||
|
<soluteMolalities>
|
||||||
|
Na+:6.0954
|
||||||
|
Cl-:6.0954
|
||||||
|
H+:2.1628E-9
|
||||||
|
OH-:1.3977E-6
|
||||||
|
</soluteMolalities>
|
||||||
|
</state>
|
||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
|
||||||
|
<activityCoefficients model="Pitzer" TempModel="complex1">
|
||||||
|
<!-- Pitzer Coefficients
|
||||||
|
These coefficients are from Pitzer's main
|
||||||
|
paper, in his book.
|
||||||
|
-->
|
||||||
|
<A_Debye model="water" />
|
||||||
|
<ionicRadius default="3.042843" units="Angstroms">
|
||||||
|
</ionicRadius>
|
||||||
|
<binarySaltParameters cation="Na+" anion="Cl-">
|
||||||
|
<beta0> 0.0765, 0.008946, -3.3158E-6,
|
||||||
|
-777.03, -4.4706
|
||||||
|
</beta0>
|
||||||
|
<beta1> 0.2664, 6.1608E-5, 1.0715E-6 </beta1>
|
||||||
|
<beta2> 0.0 </beta2>
|
||||||
|
<Cphi> 0.00127, -4.655E-5, 0.0,
|
||||||
|
33.317, 0.09421
|
||||||
|
</Cphi>
|
||||||
|
<Alpha1> 2.0 </Alpha1>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters cation="H+" anion="Cl-">
|
||||||
|
<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0</beta0>
|
||||||
|
<beta1> 0.2945, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0 </beta2>
|
||||||
|
<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2.0 </Alpha1>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<binarySaltParameters cation="Na+" anion="OH-">
|
||||||
|
<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1> 0.253, 0.0, 0.0 </beta1>
|
||||||
|
<beta2> 0.0 </beta2>
|
||||||
|
<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2.0 </Alpha1>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
<thetaAnion anion1="Cl-" anion2="OH-">
|
||||||
|
<Theta> -0.05 </Theta>
|
||||||
|
</thetaAnion>
|
||||||
|
|
||||||
|
<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
|
||||||
|
<Theta> -0.05 </Theta>
|
||||||
|
<Psi> -0.006 </Psi>
|
||||||
|
</psiCommonCation>
|
||||||
|
|
||||||
|
<thetaCation cation1="Na+" cation2="H+">
|
||||||
|
<Theta> 0.036 </Theta>
|
||||||
|
</thetaCation>
|
||||||
|
|
||||||
|
<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
|
||||||
|
<Theta> 0.036 </Theta>
|
||||||
|
<Psi> -0.004 </Psi>
|
||||||
|
</psiCommonAnion>
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl </elementArray>
|
||||||
|
<kinetics model="none" >
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
<!-- H2O(L) liquid standard state -> pure H2O
|
||||||
|
The origin of the NASA polynomial is a bit murky. It does
|
||||||
|
fit the vapor pressure curve at 298K adequately.
|
||||||
|
-->
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
<!--
|
||||||
|
Molar volume in m3 kmol-1.
|
||||||
|
(this is from Pitzer, Peiper, and Busey. However,
|
||||||
|
the result can be easily derived from ~ 1gm/cm**3)
|
||||||
|
-->
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<!-- Na+ rework. Differences in the delta_G0 reaction
|
||||||
|
for salt formation were dumped into this polynomial.
|
||||||
|
-->
|
||||||
|
<atomArray> Na:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo>
|
||||||
|
<Shomate Pref="1 bar" Tmax=" 593.15" Tmin=" 293.15">
|
||||||
|
<floatArray size="7">
|
||||||
|
-57993.47558 , 305112.6040 , -592222.1591 ,
|
||||||
|
401977.9827 , 804.4195980 , 10625.24901 ,
|
||||||
|
-133796.2298
|
||||||
|
</floatArray>
|
||||||
|
</Shomate>
|
||||||
|
</thermo>
|
||||||
|
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<!-- Na+ (aq) molar volume
|
||||||
|
Molar volume in m3 kmol-1.
|
||||||
|
(this is from Pitzer, Peiper, and Busey. We divide
|
||||||
|
NaCl (aq) value by 2 to get this)
|
||||||
|
-->
|
||||||
|
<molarVolume> 0.00834 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<!-- Cl- (aq) standard state based on the unity molality convention
|
||||||
|
The shomate polynomial was created from the SUPCRT92
|
||||||
|
J. Phys Chem Ref article, and the codata recommended
|
||||||
|
values. DelHf(298.15) = -167.08 kJ/gmol
|
||||||
|
S(298.15) = 56.60 J/gmolK
|
||||||
|
There was a slight discrepency between those two, which was
|
||||||
|
resolved in favor of codata.
|
||||||
|
Notes: the order of the polynomials can be decreased by
|
||||||
|
dropping terms from the complete Shomate poly.
|
||||||
|
-->
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<!-- Cl- (aq) molar volume
|
||||||
|
Molar volume in m3 kmol-1.
|
||||||
|
(this is from Pitzer, Peiper, and Busey. We divide
|
||||||
|
NaCl (aq) value by 2 to get this)
|
||||||
|
-->
|
||||||
|
<molarVolume> 0.00834 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<thermo>
|
||||||
|
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
|
||||||
|
<floatArray size="7">
|
||||||
|
56696.2042 , -297835.978 , 581426.549 ,
|
||||||
|
-401759.991 , -804.301136 , -10873.8257 ,
|
||||||
|
130650.697
|
||||||
|
</floatArray>
|
||||||
|
</Shomate>
|
||||||
|
</thermo>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<!-- H+ (aq) standard state based on the unity molality convention
|
||||||
|
The H+ standard state is set to zeroes by convention. This
|
||||||
|
includes it's contribution to the molar volume of solution.
|
||||||
|
-->
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 0.0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<thermo>
|
||||||
|
<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
|
||||||
|
<H298 units="cal/mol"> 0.0 </H298>
|
||||||
|
<numPoints> 3 </numPoints>
|
||||||
|
<floatArray size="3" title="Mu0Values" units="Dimensionless">
|
||||||
|
0.0 , 0.0, 0.0
|
||||||
|
</floatArray>
|
||||||
|
<floatArray size="3" title="Mu0Temperatures">
|
||||||
|
273.15, 298.15 , 623.15
|
||||||
|
</floatArray>
|
||||||
|
</Mu0>
|
||||||
|
</thermo>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<!-- OH- (aq) standard state based on the unity molality convention
|
||||||
|
The shomate polynomial was created with data from the SUPCRT92
|
||||||
|
J. Phys Chem Ref article, and from the codata recommended
|
||||||
|
values. DelHf(298.15) = -230.015 kJ/gmol
|
||||||
|
S(298.15) = -10.90 J/gmolK
|
||||||
|
There was a slight discrepency between those two, which was
|
||||||
|
resolved in favor of codata.
|
||||||
|
Notes: the order of the polynomials can be decreased by
|
||||||
|
dropping terms from the complete Shomate poly.
|
||||||
|
-->
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<!-- OH- (aq) molar volume
|
||||||
|
This value is currently made up.
|
||||||
|
-->
|
||||||
|
<molarVolume> 0.00834 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<thermo>
|
||||||
|
<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
|
||||||
|
<floatArray size="7">
|
||||||
|
44674.99961 , -234943.0414 , 460522.8260 ,
|
||||||
|
-320695.1836 , -638.5044716 , -8683.955813 ,
|
||||||
|
102874.2667
|
||||||
|
</floatArray>
|
||||||
|
</Shomate>
|
||||||
|
</thermo>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
351
test_problems/cathermo/HMW_graph_CpvT/HMW_graph_CpvT.cpp
Executable file
351
test_problems/cathermo/HMW_graph_CpvT/HMW_graph_CpvT.cpp
Executable file
|
|
@ -0,0 +1,351 @@
|
||||||
|
/**
|
||||||
|
*
|
||||||
|
* @file HMW_graph_1.cpp
|
||||||
|
*/
|
||||||
|
|
||||||
|
/*
|
||||||
|
* $Author$
|
||||||
|
* $Date$
|
||||||
|
* $Revision$
|
||||||
|
*/
|
||||||
|
#include <stdio.h>
|
||||||
|
|
||||||
|
#ifdef SRCDIRTREE
|
||||||
|
#include "ct_defs.h"
|
||||||
|
#include "logger.h"
|
||||||
|
#include "TemperatureTable.h"
|
||||||
|
#include "ThermoPhase.h"
|
||||||
|
#include "HMWSoln.h"
|
||||||
|
#include "importCTML.h"
|
||||||
|
#else
|
||||||
|
#include "cantera/Cantera.h"
|
||||||
|
#include "cantera/kernel/logger.h"
|
||||||
|
#include "cantera/thermo.h"
|
||||||
|
#include "TemperatureTable.h"
|
||||||
|
#include "ThermoPhase.h"
|
||||||
|
#include "HMWSoln.h"
|
||||||
|
#include "importCTML.h"
|
||||||
|
#endif
|
||||||
|
|
||||||
|
using namespace Cantera;
|
||||||
|
|
||||||
|
class fileLog: public Logger {
|
||||||
|
public:
|
||||||
|
fileLog(string fName) {
|
||||||
|
m_fName = fName;
|
||||||
|
m_fs.open(fName.c_str());
|
||||||
|
}
|
||||||
|
|
||||||
|
virtual void write(const string& msg) {
|
||||||
|
m_fs << msg;
|
||||||
|
m_fs.flush();
|
||||||
|
}
|
||||||
|
|
||||||
|
virtual ~fileLog() {
|
||||||
|
m_fs.close();
|
||||||
|
}
|
||||||
|
|
||||||
|
string m_fName;
|
||||||
|
ofstream m_fs;
|
||||||
|
|
||||||
|
};
|
||||||
|
|
||||||
|
void printUsage() {
|
||||||
|
cout << "usage: HMW_test " << endl;
|
||||||
|
cout <<" -> Everything is hardwired" << endl;
|
||||||
|
}
|
||||||
|
|
||||||
|
void pAtable(HMWSoln *HMW) {
|
||||||
|
int nsp = HMW->nSpecies();
|
||||||
|
double acMol[100];
|
||||||
|
double mf[100];
|
||||||
|
double activities[100];
|
||||||
|
double moll[100];
|
||||||
|
|
||||||
|
HMW->getMolalityActivityCoefficients(acMol);
|
||||||
|
HMW->getMoleFractions(mf);
|
||||||
|
HMW->getActivities(activities);
|
||||||
|
HMW->getMolalities(moll);
|
||||||
|
string sName;
|
||||||
|
printf(" Name Activity ActCoeffMolal "
|
||||||
|
" MoleFract Molality\n");
|
||||||
|
for (int k = 0; k < nsp; k++) {
|
||||||
|
sName = HMW->speciesName(k);
|
||||||
|
printf("%16s %13g %13g %13g %13g\n",
|
||||||
|
sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
int main(int argc, char **argv)
|
||||||
|
{
|
||||||
|
|
||||||
|
int retn = 0;
|
||||||
|
int i;
|
||||||
|
|
||||||
|
try {
|
||||||
|
|
||||||
|
char iFile[80];
|
||||||
|
strcpy(iFile, "HMW_NaCl.xml");
|
||||||
|
if (argc > 1) {
|
||||||
|
strcpy(iFile, argv[1]);
|
||||||
|
}
|
||||||
|
double Cp0_R[20], pmCp[20];
|
||||||
|
|
||||||
|
//fileLog *fl = new fileLog("HMW_graph_1.log");
|
||||||
|
//setLogger(fl);
|
||||||
|
|
||||||
|
HMWSoln *HMW = new HMWSoln(iFile, "NaCl_electrolyte");
|
||||||
|
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Load in and initialize the
|
||||||
|
*/
|
||||||
|
Cantera::ThermoPhase *solid = newPhase("NaCl_Solid.xml","NaCl(S)");
|
||||||
|
|
||||||
|
|
||||||
|
int nsp = HMW->nSpecies();
|
||||||
|
double acMol[100];
|
||||||
|
double act[100];
|
||||||
|
double mf[100];
|
||||||
|
double moll[100];
|
||||||
|
for (i = 0; i < 100; i++) {
|
||||||
|
acMol[i] = 1.0;
|
||||||
|
act[i] = 1.0;
|
||||||
|
mf[i] = 0.0;
|
||||||
|
act[i] = 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
HMW->getMoleFractions(mf);
|
||||||
|
string sName;
|
||||||
|
|
||||||
|
TemperatureTable TTable(15, false, 273.15, 25., 0, 0);
|
||||||
|
|
||||||
|
|
||||||
|
HMW->setState_TP(298.15, 1.01325E5);
|
||||||
|
|
||||||
|
int i1 = HMW->speciesIndex("Na+");
|
||||||
|
int i2 = HMW->speciesIndex("Cl-");
|
||||||
|
//int i3 = HMW->speciesIndex("H2O(L)");
|
||||||
|
for (i = 1; i < nsp; i++) {
|
||||||
|
moll[i] = 0.0;
|
||||||
|
}
|
||||||
|
HMW->setMolalities(moll);
|
||||||
|
|
||||||
|
double ISQRT;
|
||||||
|
double Is = 0.0;
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Set the Pressure
|
||||||
|
*/
|
||||||
|
double pres = OneAtm;
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Fix the molality
|
||||||
|
*/
|
||||||
|
Is = 6.146;
|
||||||
|
ISQRT = sqrt(Is);
|
||||||
|
moll[i1] = Is;
|
||||||
|
moll[i2] = Is;
|
||||||
|
HMW->setState_TPM(298.15, pres, moll);
|
||||||
|
double Xmol[30];
|
||||||
|
HMW->getMoleFractions(Xmol);
|
||||||
|
|
||||||
|
/*
|
||||||
|
* ThermoUnknowns
|
||||||
|
*/
|
||||||
|
double T;
|
||||||
|
|
||||||
|
double Cp0_NaCl, Cp0_Naplus, Cp0_Clminus, Delta_Cp0s, Cp0_H2O;
|
||||||
|
double Cp_NaCl, Cp_Naplus, Cp_Clminus, Cp_H2O;
|
||||||
|
double molarCp0;
|
||||||
|
#ifdef DEBUG_HKM
|
||||||
|
FILE *ttt = fopen("table.csv","w");
|
||||||
|
#endif
|
||||||
|
printf("A_J/R: Comparison to Pitzer's book, p. 99, can be made.\n");
|
||||||
|
printf(" Agreement is within 12 pc \n");
|
||||||
|
printf("\n");
|
||||||
|
|
||||||
|
printf("Delta_Cp0: Heat Capacity of Solution per mole of salt (standard states)\n");
|
||||||
|
printf(" rxn for the ss heat of soln: "
|
||||||
|
"NaCl(s) -> Na+(aq) + Cl-(aq)\n");
|
||||||
|
|
||||||
|
printf("\n");
|
||||||
|
printf("Delta_Cps: Delta heat Capacity of Solution per mole of salt\n");
|
||||||
|
printf(" rxn for heat of soln: "
|
||||||
|
" n1 H2O(l,pure) + n2 NaCl(s) -> n2 MX(aq) + n1 H2O(l) \n");
|
||||||
|
printf(" Delta_Hs = (n1 h_H2O_bar + n2 h_MX_bar "
|
||||||
|
"- n1 h_H2O_0 - n2 h_MX_0)/n2\n");
|
||||||
|
printf("\n");
|
||||||
|
printf("phiJ: phiJ, calculated from the program, is checked\n");
|
||||||
|
printf(" against analytical formula in J_standalone program.\n");
|
||||||
|
printf(" (comparison against Eq. 12, Silvester and Pitzer)\n");
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Create a Table of NaCl Enthalpy Properties as a Function
|
||||||
|
* of the Temperature
|
||||||
|
*/
|
||||||
|
printf("\n\n");
|
||||||
|
printf(" T, Pres, Aphi, A_J/R,"
|
||||||
|
" Delta_Cp0,"
|
||||||
|
" Delta_Cps, J, phiJ,"
|
||||||
|
" MolarCp, MolarCp0\n");
|
||||||
|
printf(" Kelvin, bar, sqrt(kg/gmol), sqrt(kg/gmol),"
|
||||||
|
" kJ/gmolSalt,"
|
||||||
|
" kJ/gmolSalt, kJ/gmolSoln, kJ/gmolSalt,"
|
||||||
|
" kJ/gmol, kJ/gmol\n");
|
||||||
|
#ifdef DEBUG_HKM
|
||||||
|
fprintf(ttt,"T, Pres, A_J/R, Delta_Cp0, Delta_Cps, J, phiJ\n");
|
||||||
|
fprintf(ttt,"Kelvin, bar, sqrt(kg/gmol), kJ/gmolSalt, kJ/gmolSalt, kJ/gmolSoln,"
|
||||||
|
"kJ/gmolSalt\n");
|
||||||
|
#endif
|
||||||
|
for (i = 0; i < TTable.NPoints + 1; i++) {
|
||||||
|
if (i == TTable.NPoints) {
|
||||||
|
T = 323.15;
|
||||||
|
} else {
|
||||||
|
T = TTable.T[i];
|
||||||
|
}
|
||||||
|
/*
|
||||||
|
* RT is in units of J/kmolK
|
||||||
|
*/
|
||||||
|
//double RT = GasConstant * T;
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Make sure we are at the saturation pressure or above.
|
||||||
|
*/
|
||||||
|
|
||||||
|
double psat = HMW->satPressure(T);
|
||||||
|
|
||||||
|
pres = OneAtm;
|
||||||
|
if (psat > pres) pres = psat;
|
||||||
|
|
||||||
|
|
||||||
|
HMW->setState_TPM(T, pres, moll);
|
||||||
|
|
||||||
|
solid->setState_TP(T, pres);
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Get the Standard State DeltaH
|
||||||
|
*/
|
||||||
|
|
||||||
|
solid->getCp_R(Cp0_R);
|
||||||
|
Cp0_NaCl = Cp0_R[0] * GasConstant * 1.0E-6;
|
||||||
|
|
||||||
|
|
||||||
|
HMW->getCp_R(Cp0_R);
|
||||||
|
Cp0_H2O = Cp0_R[0] * GasConstant * 1.0E-6;
|
||||||
|
Cp0_Naplus = Cp0_R[i1] * GasConstant * 1.0E-6;
|
||||||
|
Cp0_Clminus = Cp0_R[i2] * GasConstant * 1.0E-6;
|
||||||
|
/*
|
||||||
|
* Calculate the standard state heat of solution
|
||||||
|
* for NaCl(s) -> Na+ + Cl-
|
||||||
|
* units: kJ/gmolSalt
|
||||||
|
*/
|
||||||
|
|
||||||
|
Delta_Cp0s = Cp0_Naplus + Cp0_Clminus - Cp0_NaCl;
|
||||||
|
|
||||||
|
pmCp[0] = solid->cp_mole();
|
||||||
|
|
||||||
|
Cp_NaCl = pmCp[0] * 1.0E-6;
|
||||||
|
|
||||||
|
|
||||||
|
HMW->getPartialMolarCp(pmCp);
|
||||||
|
Cp_H2O = pmCp[0] * 1.0E-6;
|
||||||
|
Cp_Naplus = pmCp[i1] * 1.0E-6;
|
||||||
|
Cp_Clminus = pmCp[i2] * 1.0E-6;
|
||||||
|
|
||||||
|
//double Delta_Cp_Salt = Cp_NaCl - (Cp_Naplus + Cp_Clminus);
|
||||||
|
|
||||||
|
double molarCp = HMW->cp_mole() * 1.0E-6;
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Calculate the heat capacity of solution for the reaction
|
||||||
|
* NaCl(s) -> Na+ + Cl-
|
||||||
|
*/
|
||||||
|
double Delta_Cps = (Xmol[0] * Cp_H2O +
|
||||||
|
Xmol[i1] * Cp_Naplus +
|
||||||
|
Xmol[i2] * Cp_Clminus
|
||||||
|
- Xmol[0] * Cp0_H2O
|
||||||
|
- Xmol[i1] * Cp_NaCl);
|
||||||
|
Delta_Cps /= Xmol[i1];
|
||||||
|
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Calculate the relative heat capacity, J, from the
|
||||||
|
* partial molar quantities, units J/gmolSolutionK
|
||||||
|
*/
|
||||||
|
double J = (Xmol[0] * (Cp_H2O - Cp0_H2O) +
|
||||||
|
Xmol[i1] * (Cp_Naplus - Cp0_Naplus) +
|
||||||
|
Xmol[i2] * (Cp_Clminus - Cp0_Clminus));
|
||||||
|
|
||||||
|
/*
|
||||||
|
* Calculate the apparent relative molal heat capacity, phiJ,
|
||||||
|
* units of J/gmolSaltAddedK
|
||||||
|
*/
|
||||||
|
double phiJ = J / Xmol[i1];
|
||||||
|
|
||||||
|
|
||||||
|
double Aphi = HMW->A_Debye_TP(T, pres) / 3.0;
|
||||||
|
//double AL = HMW->ADebye_L(T,pres);
|
||||||
|
double AJ = HMW->ADebye_J(T, pres);
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
for (int k = 0; k < nsp; k++) {
|
||||||
|
Cp0_R[k] *= GasConstant * 1.0E-6;
|
||||||
|
}
|
||||||
|
|
||||||
|
molarCp0 = 0.0;
|
||||||
|
for (int k = 0; k < nsp; k++) {
|
||||||
|
molarCp0 += Xmol[k] * Cp0_R[k];
|
||||||
|
}
|
||||||
|
|
||||||
|
if (i != TTable.NPoints+1) {
|
||||||
|
printf("%13g, %13g, %13g, %13g, %13g, %13g, "
|
||||||
|
"%13g, %13g, %13g, %13g\n",
|
||||||
|
T, pres*1.0E-5, Aphi, AJ/GasConstant, Delta_Cp0s, Delta_Cps,
|
||||||
|
J, phiJ, molarCp , molarCp0 );
|
||||||
|
#ifdef DEBUG_HKM
|
||||||
|
fprintf(ttt,"%g, %g, %g, %g, %g, %g, %g\n",
|
||||||
|
T, pres*1.0E-5, AJ/GasConstant, Delta_Cp0s, Delta_Cps, J, phiJ);
|
||||||
|
#endif
|
||||||
|
}
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
printf("Breakdown of Heat Capacity Calculation at 323.15 K, 1atm:\n");
|
||||||
|
|
||||||
|
printf(" Species MoleFrac Molal Cp0 "
|
||||||
|
" partCp (partCp - Cp0)\n");
|
||||||
|
printf(" H2O(L)");
|
||||||
|
printf("%13g %13g %13g %13g %13g\n", Xmol[0], moll[0], Cp0_H2O , Cp_H2O, Cp_H2O-Cp0_H2O);
|
||||||
|
printf(" Na+ ");
|
||||||
|
printf("%13g %13g %13g %13g %13g\n", Xmol[i1], moll[i1],
|
||||||
|
Cp0_Naplus , Cp_Naplus, Cp_Naplus -Cp0_Naplus);
|
||||||
|
printf(" Cl- ");
|
||||||
|
printf("%13g %13g %13g %13g %13g\n", Xmol[i2], moll[i2],
|
||||||
|
Cp0_Clminus , Cp_Clminus, Cp_Clminus - Cp0_Clminus);
|
||||||
|
|
||||||
|
printf(" NaCl(s)");
|
||||||
|
printf("%13g %13g %13g %13g\n", 1.0,
|
||||||
|
Cp0_NaCl , Cp_NaCl, Cp_NaCl - Cp0_NaCl);
|
||||||
|
|
||||||
|
|
||||||
|
delete HMW;
|
||||||
|
HMW = 0;
|
||||||
|
delete solid;
|
||||||
|
solid = 0;
|
||||||
|
Cantera::appdelete();
|
||||||
|
|
||||||
|
#ifdef DEBUG_HKM
|
||||||
|
fclose(ttt);
|
||||||
|
#endif
|
||||||
|
return retn;
|
||||||
|
|
||||||
|
} catch (CanteraError) {
|
||||||
|
printf("caught error\n");
|
||||||
|
showErrors();
|
||||||
|
Cantera::appdelete();
|
||||||
|
return -1;
|
||||||
|
}
|
||||||
|
}
|
||||||
116
test_problems/cathermo/HMW_graph_CpvT/Makefile.in
Normal file
116
test_problems/cathermo/HMW_graph_CpvT/Makefile.in
Normal file
|
|
@ -0,0 +1,116 @@
|
||||||
|
#!/bin/sh
|
||||||
|
|
||||||
|
############################################################################
|
||||||
|
#
|
||||||
|
# Makefile to compile and link a C++ application to
|
||||||
|
# Cantera.
|
||||||
|
#
|
||||||
|
#############################################################################
|
||||||
|
|
||||||
|
# addition to suffixes
|
||||||
|
.SUFFIXES : .d
|
||||||
|
|
||||||
|
# the name of the executable program to be created
|
||||||
|
PROG_NAME = HMW_graph_CpvT
|
||||||
|
|
||||||
|
# the object files to be linked together. List those generated from Fortran
|
||||||
|
# and from C/C++ separately
|
||||||
|
OBJS = HMW_graph_CpvT.o sortAlgorithms.o
|
||||||
|
|
||||||
|
# Location of the current build. Will assume that tests are run
|
||||||
|
# in the source directory tree location
|
||||||
|
src_dir_tree = 1
|
||||||
|
|
||||||
|
# additional flags to be passed to the linker. If your program
|
||||||
|
# requires other external libraries, put them here
|
||||||
|
LINK_OPTIONS = @EXTRA_LINK@
|
||||||
|
|
||||||
|
#############################################################################
|
||||||
|
|
||||||
|
# Check to see whether we are in the msvc++ environment
|
||||||
|
os_is_win = @OS_IS_WIN@
|
||||||
|
|
||||||
|
# Fortran libraries
|
||||||
|
FORT_LIBS = @FLIBS@
|
||||||
|
|
||||||
|
# the C++ compiler
|
||||||
|
CXX = @CXX@
|
||||||
|
|
||||||
|
# C++ compile flags
|
||||||
|
ifeq ($(src_dir_tree), 1)
|
||||||
|
CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
|
||||||
|
else
|
||||||
|
CXX_FLAGS = @CXXFLAGS@
|
||||||
|
endif
|
||||||
|
|
||||||
|
# Ending C++ linking libraries
|
||||||
|
LCXX_END_LIBS = @LCXX_END_LIBS@
|
||||||
|
|
||||||
|
# the directory where the Cantera libraries are located
|
||||||
|
CANTERA_LIBDIR=@buildlib@
|
||||||
|
|
||||||
|
# required Cantera libraries
|
||||||
|
CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
|
||||||
|
|
||||||
|
# the directory where Cantera include files may be found.
|
||||||
|
ifeq ($(src_dir_tree), 1)
|
||||||
|
CANTERA_INCDIR=../../../Cantera/src
|
||||||
|
INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/thermo
|
||||||
|
else
|
||||||
|
CANTERA_INCDIR=@ctroot@/build/include/cantera
|
||||||
|
INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/kernel
|
||||||
|
endif
|
||||||
|
|
||||||
|
# flags passed to the C++ compiler/linker for the linking step
|
||||||
|
LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
|
||||||
|
|
||||||
|
# How to compile C++ source files to object files
|
||||||
|
.@CXX_EXT@.@OBJ_EXT@:
|
||||||
|
$(CXX) -c $< $(INCLUDES) $(CXX_FLAGS)
|
||||||
|
|
||||||
|
# How to compile the dependency file
|
||||||
|
.cpp.d:
|
||||||
|
g++ -MM $(INCLUDES) $(CXX_FLAGS) $*.cpp > $*.d
|
||||||
|
|
||||||
|
# List of dependency files to be created
|
||||||
|
DEPENDS=$(OBJS:.o=.d)
|
||||||
|
|
||||||
|
# Program Name
|
||||||
|
PROGRAM = $(PROG_NAME)$(EXE_EXT)
|
||||||
|
|
||||||
|
all: $(PROGRAM) .depends Cp_standalone
|
||||||
|
|
||||||
|
$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a \
|
||||||
|
$(CANTERA_LIBDIR)/libcaThermo.a
|
||||||
|
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
|
||||||
|
$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
|
||||||
|
$(LCXX_END_LIBS)
|
||||||
|
|
||||||
|
Cp_standalone: Cp_standalone.o
|
||||||
|
$(CXX) -o Cp_standalone Cp_standalone.o \
|
||||||
|
$(LCXX_FLAGS) $(LINK_OPTIONS) $(LCXX_END_LIBS)
|
||||||
|
|
||||||
|
# depends target -> forces recalculation of dependencies
|
||||||
|
depends:
|
||||||
|
@MAKE@ .depends
|
||||||
|
|
||||||
|
.depends: $(DEPENDS)
|
||||||
|
cat $(DEPENDS) > .depends
|
||||||
|
|
||||||
|
# Do the test -> For the windows vc++ environment, we have to skip checking on
|
||||||
|
# whether the program is uptodate, because we don't utilize make
|
||||||
|
# in that environment to build programs.
|
||||||
|
test:
|
||||||
|
ifeq ($(os_is_win), 1)
|
||||||
|
else
|
||||||
|
@MAKE@ $(PROGRAM)
|
||||||
|
endif
|
||||||
|
./runtest
|
||||||
|
|
||||||
|
clean:
|
||||||
|
$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
|
||||||
|
../../../bin/rm_cvsignore
|
||||||
|
(if test -d SunWS_cache ; then \
|
||||||
|
$(RM) -rf SunWS_cache ; \
|
||||||
|
fi )
|
||||||
|
|
||||||
39
test_problems/cathermo/HMW_graph_CpvT/NaCl_Solid.xml
Normal file
39
test_problems/cathermo/HMW_graph_CpvT/NaCl_Solid.xml
Normal file
|
|
@ -0,0 +1,39 @@
|
||||||
|
|
||||||
|
<?xml version="1.0"?>
|
||||||
|
<ctml>
|
||||||
|
<validate reactions="yes" species="yes"/>
|
||||||
|
|
||||||
|
<!-- phase NaCl(S) -->
|
||||||
|
<phase dim="3" id="NaCl(S)">
|
||||||
|
<elementArray datasrc="elements.xml">
|
||||||
|
O H C Fe Ca N Na Cl
|
||||||
|
</elementArray>
|
||||||
|
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
|
||||||
|
<thermo model="StoichSubstance">
|
||||||
|
<density units="g/cm3">2.165</density>
|
||||||
|
</thermo>
|
||||||
|
<transport model="None"/>
|
||||||
|
<kinetics model="none"/>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<!-- species definitions -->
|
||||||
|
<speciesData id="species_NaCl(S)">
|
||||||
|
|
||||||
|
<!-- species NaCl(S) -->
|
||||||
|
<species name="NaCl(S)">
|
||||||
|
<atomArray> Na:1 Cl:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||||
|
<floatArray size="7">
|
||||||
|
50.72389, 6.672267, -2.517167,
|
||||||
|
10.15934, -0.200675, -427.2115,
|
||||||
|
130.3973
|
||||||
|
</floatArray>
|
||||||
|
</Shomate>
|
||||||
|
</thermo>
|
||||||
|
<density units="g/cm3">2.165</density>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
1
test_problems/cathermo/HMW_graph_CpvT/README
Normal file
1
test_problems/cathermo/HMW_graph_CpvT/README
Normal file
|
|
@ -0,0 +1 @@
|
||||||
|
Check on the enthalpy routines for HMWSoln
|
||||||
129
test_problems/cathermo/HMW_graph_CpvT/TemperatureTable.h
Normal file
129
test_problems/cathermo/HMW_graph_CpvT/TemperatureTable.h
Normal file
|
|
@ -0,0 +1,129 @@
|
||||||
|
/*
|
||||||
|
* $Id$
|
||||||
|
*/
|
||||||
|
/*
|
||||||
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||||
|
* DE-AC04-94AL85000, there is a non-exclusive license for use of this
|
||||||
|
* work by or on behalf of the U.S. Government. Export of this program
|
||||||
|
* may require a license from the United States Government.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#ifndef TEMPERATURE_TABLE_H
|
||||||
|
#define TEMPERATURE_TABLE_H
|
||||||
|
#include "sortAlgorithms.h"
|
||||||
|
//#include "mdp_allo.h"
|
||||||
|
#include <vector>
|
||||||
|
using std::vector;
|
||||||
|
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/**
|
||||||
|
* This Class constructs a vector of temperature from which to make
|
||||||
|
* a table.
|
||||||
|
*/
|
||||||
|
class TemperatureTable {
|
||||||
|
|
||||||
|
public:
|
||||||
|
int NPoints;
|
||||||
|
bool Include298;
|
||||||
|
double Tlow; //!< Min temperature for thermo data fit
|
||||||
|
double Thigh; //!< Max temperature for thermo table
|
||||||
|
double DeltaT;
|
||||||
|
vector<double> T;
|
||||||
|
int numAddedTs;
|
||||||
|
vector<double> AddedTempVector;
|
||||||
|
public:
|
||||||
|
/*
|
||||||
|
* Default constructor for TemperatureTable()
|
||||||
|
*/
|
||||||
|
TemperatureTable(const int nPts = 14,
|
||||||
|
const bool inc298 = true,
|
||||||
|
const double tlow = 300.,
|
||||||
|
const double deltaT = 100.,
|
||||||
|
const int numAdded = 0,
|
||||||
|
const double *addedTempVector = 0) :
|
||||||
|
NPoints(nPts),
|
||||||
|
Include298(inc298),
|
||||||
|
Tlow(tlow),
|
||||||
|
DeltaT(deltaT),
|
||||||
|
T(0),
|
||||||
|
numAddedTs(numAdded) {
|
||||||
|
/****************************/
|
||||||
|
int i;
|
||||||
|
// AddedTempVector = mdp_alloc_dbl_1(numAdded, 0.0);
|
||||||
|
AddedTempVector.resize(numAdded, 0.0);
|
||||||
|
for (int i = 0; i < numAdded; i++) {
|
||||||
|
AddedTempVector[i] = addedTempVector[i];
|
||||||
|
}
|
||||||
|
//mdp_copy_dbl_1(AddedTempVector, addedTempVector, numAdded);
|
||||||
|
// T = mdp_alloc_dbl_1(NPoints, 0.0);
|
||||||
|
T.resize(NPoints, 0.0);
|
||||||
|
double TCurrent = Tlow;
|
||||||
|
for (i = 0; i < NPoints; i++) {
|
||||||
|
T[i] = TCurrent;
|
||||||
|
TCurrent += DeltaT;
|
||||||
|
}
|
||||||
|
if (Include298) {
|
||||||
|
T.push_back(298.15);
|
||||||
|
//mdp_realloc_dbl_1(&T, NPoints+1, NPoints, 298.15);
|
||||||
|
NPoints++;
|
||||||
|
}
|
||||||
|
if (numAdded > 0) {
|
||||||
|
//mdp_realloc_dbl_1(&T, NPoints+numAdded, NPoints, 0.0);
|
||||||
|
T.resize( NPoints+numAdded, 0.0);
|
||||||
|
for (i = 0; i < numAdded; i++) {
|
||||||
|
T[i+NPoints] = addedTempVector[i];
|
||||||
|
}
|
||||||
|
NPoints += numAdded;
|
||||||
|
}
|
||||||
|
|
||||||
|
sort_dbl_1(DATA_PTR(T), NPoints);
|
||||||
|
|
||||||
|
|
||||||
|
}
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* Destructor
|
||||||
|
*/
|
||||||
|
~TemperatureTable() {
|
||||||
|
//mdp_safe_free((void **) &AddedTempVector);
|
||||||
|
// mdp_safe_free((void **) &T);
|
||||||
|
}
|
||||||
|
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* Overloaded operator[]
|
||||||
|
*
|
||||||
|
* return the array value in the vector
|
||||||
|
*/
|
||||||
|
double operator[](const int i) {
|
||||||
|
return T[i];
|
||||||
|
}
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* size()
|
||||||
|
*/
|
||||||
|
int size() {
|
||||||
|
return NPoints;
|
||||||
|
}
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/*
|
||||||
|
* Block assignment and copy constructors: not needed.
|
||||||
|
*/
|
||||||
|
private:
|
||||||
|
TemperatureTable(const TemperatureTable &);
|
||||||
|
TemperatureTable& operator=(const TemperatureTable&);
|
||||||
|
};
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
/***********************************************************************/
|
||||||
|
#endif
|
||||||
39
test_problems/cathermo/HMW_graph_CpvT/output_blessed.txt
Normal file
39
test_problems/cathermo/HMW_graph_CpvT/output_blessed.txt
Normal file
|
|
@ -0,0 +1,39 @@
|
||||||
|
A_J/R: Comparison to Pitzer's book, p. 99, can be made.
|
||||||
|
Agreement is within 12 pc
|
||||||
|
|
||||||
|
Delta_Cp0: Heat Capacity of Solution per mole of salt (standard states)
|
||||||
|
rxn for the ss heat of soln: NaCl(s) -> Na+(aq) + Cl-(aq)
|
||||||
|
|
||||||
|
Delta_Cps: Delta heat Capacity of Solution per mole of salt
|
||||||
|
rxn for heat of soln: n1 H2O(l,pure) + n2 NaCl(s) -> n2 MX(aq) + n1 H2O(l)
|
||||||
|
Delta_Hs = (n1 h_H2O_bar + n2 h_MX_bar - n1 h_H2O_0 - n2 h_MX_0)/n2
|
||||||
|
|
||||||
|
phiJ: phiJ, calculated from the program, is checked
|
||||||
|
against analytical formula in J_standalone program.
|
||||||
|
(comparison against Eq. 12, Silvester and Pitzer)
|
||||||
|
|
||||||
|
|
||||||
|
T, Pres, Aphi, A_J/R, Delta_Cp0, Delta_Cps, J, phiJ, MolarCp, MolarCp0
|
||||||
|
Kelvin, bar, sqrt(kg/gmol), sqrt(kg/gmol), kJ/gmolSalt, kJ/gmolSalt, kJ/gmolSoln, kJ/gmolSalt, kJ/gmol, kJ/gmol
|
||||||
|
273.15, 1.01325, 0.376717, 4.08576, -0.158977, -0.0364733, 0.0111048, 0.122504, 0.0634482, 0.0523434
|
||||||
|
298.15, 1.01325, 0.391447, 4.61226, -0.130795, -0.0199566, 0.0100473, 0.110838, 0.0644397, 0.0543924
|
||||||
|
323.15, 1.01325, 0.410293, 5.50264, -0.115719, -0.0105888, 0.00952988, 0.10513, 0.065338, 0.0558081
|
||||||
|
348.15, 1.01325, 0.433273, 6.72554, -0.113771, -0.00869263, 0.00952522, 0.105079, 0.065728, 0.0562028
|
||||||
|
373.15, 1.01418, 0.460559, 8.35444, -0.124962, -0.0135747, 0.0100971, 0.111387, 0.0656563, 0.0555592
|
||||||
|
398.15, 2.32238, 0.492454, 10.5438, -0.14929, -0.0237587, 0.0113792, 0.125532, 0.0653078, 0.0539285
|
||||||
|
423.15, 4.76165, 0.529514, 13.5812, -0.186752, -0.0364892, 0.0136211, 0.150263, 0.0649994, 0.0513783
|
||||||
|
448.15, 8.92602, 0.572549, 17.9961, -0.237338, -0.0466955, 0.0172814, 0.190643, 0.0652692, 0.0479877
|
||||||
|
473.15, 15.5493, 0.622769, 24.826, -0.301036, -0.0444443, 0.0232596, 0.256592, 0.0671305, 0.0438709
|
||||||
|
498.15, 25.4972, 0.682036, 36.2735, -0.377833, -0.00866191, 0.0334648, 0.369171, 0.0726787, 0.0392139
|
||||||
|
523.15, 39.7617, 0.753389, 57.5198, -0.467713, 0.110207, 0.0523875, 0.57792, 0.0867379, 0.0343503
|
||||||
|
548.15, 59.4639, 0.842213, 102.542, -0.570661, 0.445824, 0.0921428, 1.01649, 0.122089, 0.0299461
|
||||||
|
573.15, 85.879, 0.959258, 217.131, -0.68666, 1.43604, 0.19242, 2.1227, 0.219976, 0.0275567
|
||||||
|
598.15, 120.51, 1.13023, 604.241, -0.815692, 5.02147, 0.52913, 5.83716, 0.560947, 0.0318178
|
||||||
|
623.15, 165.294, 1.43872, 2813.78, -0.957741, 26.0219, 2.44566, 26.9797, 2.51311, 0.0674475
|
||||||
|
323.15, 1.01325, 0.410293, 5.50264, -0.115719, -0.0105888, 0.00952988, 0.10513, 0.065338, 0.0558081
|
||||||
|
Breakdown of Heat Capacity Calculation at 323.15 K, 1atm:
|
||||||
|
Species MoleFrac Molal Cp0 partCp (partCp - Cp0)
|
||||||
|
H2O(L) 0.818703 0 0.075328 0.0695928 -0.00573522
|
||||||
|
Na+ 0.0906484 6.146 0.0284152 0.106879 0.0784643
|
||||||
|
Cl- 0.0906484 6.146 -0.0930958 -0.0146316 0.0784643
|
||||||
|
NaCl(s) 1 0.0510383 0.0510383 0
|
||||||
42
test_problems/cathermo/HMW_graph_CpvT/runtest
Executable file
42
test_problems/cathermo/HMW_graph_CpvT/runtest
Executable file
|
|
@ -0,0 +1,42 @@
|
||||||
|
#!/bin/sh
|
||||||
|
#
|
||||||
|
#
|
||||||
|
temp_success="1"
|
||||||
|
/bin/rm -f output.txt outputa.txt
|
||||||
|
|
||||||
|
##########################################################################
|
||||||
|
prog=HMW_graph_CpvT
|
||||||
|
if test ! -x $prog ; then
|
||||||
|
echo $prog ' does not exist'
|
||||||
|
exit -1
|
||||||
|
fi
|
||||||
|
##########################################################################
|
||||||
|
/bin/rm -f test.out test.diff output.txt
|
||||||
|
|
||||||
|
#################################################################
|
||||||
|
#
|
||||||
|
CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
|
||||||
|
CANTERA_BIN=${CANTERA_BIN:=../../../bin}
|
||||||
|
|
||||||
|
#################################################################
|
||||||
|
|
||||||
|
$prog HMW_NaCl_sp1977_alt.xml > output.txt
|
||||||
|
retnStat=$?
|
||||||
|
if [ $retnStat != "0" ]
|
||||||
|
then
|
||||||
|
temp_success="0"
|
||||||
|
echo "$prog returned with bad status, $retnStat, check output"
|
||||||
|
fi
|
||||||
|
|
||||||
|
$CANTERA_BIN/exp3to2.sh output.txt > outputa.txt
|
||||||
|
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||||
|
retnStat=$?
|
||||||
|
if [ $retnStat = "0" ]
|
||||||
|
then
|
||||||
|
echo "successful diff comparison on $prog test"
|
||||||
|
else
|
||||||
|
echo "unsuccessful diff comparison on $prog test"
|
||||||
|
echo "FAILED" > csvCode.txt
|
||||||
|
temp_success="0"
|
||||||
|
fi
|
||||||
|
|
||||||
54
test_problems/cathermo/HMW_graph_CpvT/sortAlgorithms.cpp
Normal file
54
test_problems/cathermo/HMW_graph_CpvT/sortAlgorithms.cpp
Normal file
|
|
@ -0,0 +1,54 @@
|
||||||
|
/*
|
||||||
|
* @file sortAlgorithms.h
|
||||||
|
*
|
||||||
|
* $Author$
|
||||||
|
* $Revision$
|
||||||
|
* $Date$
|
||||||
|
*/
|
||||||
|
/*
|
||||||
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||||
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
|
* retains certain rights in this software.
|
||||||
|
* See file License.txt for licensing information.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#include "sortAlgorithms.h"
|
||||||
|
|
||||||
|
/**************************************************************/
|
||||||
|
|
||||||
|
void sort_dbl_1(double * const x, const int n) {
|
||||||
|
double rra;
|
||||||
|
int ll = n/2;
|
||||||
|
int iret = n - 1;
|
||||||
|
while (1 > 0) {
|
||||||
|
if (ll > 0) {
|
||||||
|
ll--;
|
||||||
|
rra = x[ll];
|
||||||
|
} else {
|
||||||
|
rra = x[iret];
|
||||||
|
x[iret] = x[0];
|
||||||
|
iret--;
|
||||||
|
if (iret == 0) {
|
||||||
|
x[0] = rra;
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
int i = ll;
|
||||||
|
int j = ll + ll + 1;
|
||||||
|
while (j <= iret) {
|
||||||
|
if (j < iret) {
|
||||||
|
if (x[j] < x[j+1])
|
||||||
|
j++;
|
||||||
|
}
|
||||||
|
if (rra < x[j]) {
|
||||||
|
x[i] = x[j];
|
||||||
|
i = j;
|
||||||
|
j = j + j + 1;
|
||||||
|
} else {
|
||||||
|
j = iret + 1;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
x[i] = rra;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
/*****************************************************/
|
||||||
21
test_problems/cathermo/HMW_graph_CpvT/sortAlgorithms.h
Normal file
21
test_problems/cathermo/HMW_graph_CpvT/sortAlgorithms.h
Normal file
|
|
@ -0,0 +1,21 @@
|
||||||
|
/*
|
||||||
|
* @file sortAlgorithms.h
|
||||||
|
*
|
||||||
|
* $Author$
|
||||||
|
* $Revision$
|
||||||
|
* $Date$
|
||||||
|
*/
|
||||||
|
/*
|
||||||
|
* Copywrite 2004 Sandia Corporation. Under the terms of Contract
|
||||||
|
* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
|
||||||
|
* retains certain rights in this software.
|
||||||
|
* See file License.txt for licensing information.
|
||||||
|
*/
|
||||||
|
|
||||||
|
#ifndef SORTALGORITHMS_H
|
||||||
|
#define SORTALGORITHMS_H
|
||||||
|
|
||||||
|
|
||||||
|
void sort_dbl_1(double * const x, const int n);
|
||||||
|
|
||||||
|
#endif
|
||||||
Loading…
Add table
Reference in a new issue