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adding more runtest scripts

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This commit is contained in:
Nicholas Malaya 2012-07-16 20:23:23 +00:00
parent 4e33e37478
commit 23afaa2f79
5 changed files with 131 additions and 438 deletions
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56
test_problems/cathermo/HMW_graph_GvI/runtest Executable file
View file

@ -0,0 +1,56 @@
#!/bin/sh
#
#
temp_success="0"
/bin/rm -f output.txt outputa.txt
##########################################################################
prog=HMW_graph_GvI
if test ! -x $prog ; then
echo $prog ' does not exist'
exit 1
fi
##########################################################################
/bin/rm -f test.out test.diff output.txt
/bin/rm -f test.out test.diff T298.csv T523.csv
#################################################################
#
CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
CANTERA_BIN=${CANTERA_BIN:=../../../bin}
#################################################################
./$prog > output.txt
retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="1"
echo "$prog returned with bad status, $retnStat, check output"
exit 1
fi
diff T298.csv T298_blessed.csv > test.diff
zres=$?
diff T523.csv T523_blessed.csv > test2.diff
zres2=$?
if test "$zres" = "0" ; then
if test "$zres2" = "0" ; then
hhh="1"
else
temp_success="1"
fi
else
echo 'test 1 failed'
temp_success="1"
fi
if [ $temp_success = "0" ]
then
echo "successful diff comparison on $prog test"
exit 0
else
echo "unsuccessful diff comparison on $prog test"
echo "FAILED" > csvCode.txt
exit 1
fi

45
test_problems/cathermo/HMW_graph_HvT/runtest Executable file
View file

@ -0,0 +1,45 @@
#!/bin/sh
#
#
temp_success="1"
/bin/rm -f output.txt outputa.txt
##########################################################################
prog=HMW_graph_HvT
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"
exit 1
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"
exit 0
else
echo "unsuccessful diff comparison on $prog test"
echo "FAILED" > csvCode.txt
temp_success="0"
exit 1
fi

20
test_problems/cathermo/HMW_test_3/HMW_test_3.cpp
View file

@ -24,7 +24,7 @@ void pAtable(HMWSoln* HMW)
" MoleFract Molality\n");
for (size_t k = 0; k < nsp; k++) {
sName = HMW->speciesName(k);
printf("%16s %13g %13g %13g %13g\n",
printf("%16s %13.4f %13.4f %13.4f %13.4f\n",
sName.c_str(), activities[k], acMol[k], mf[k], moll[k]);
}
@ -44,9 +44,9 @@ int main(int argc, char** argv)
size_t nsp = HMW->nSpecies();
double a1 = HMW->AionicRadius(1);
printf("a1 = %g\n", a1);
printf("a1 = %.4f\n", a1);
double a2 = HMW->AionicRadius(2);
printf("a2 = %g\n", a2);
printf("a2 = %.4f\n", a2);
double mu0[100];
double moll[100];
string sName;
@ -78,7 +78,7 @@ int main(int argc, char** argv)
HMW->m_debugCalc = 1;
}
printf(" Temperature = %g K\n", Temp);
printf(" Temperature = %.4f K\n", Temp);
HMW->printCoeffs();
pAtable(HMW);
@ -104,11 +104,11 @@ int main(int argc, char** argv)
i1 = HMW->speciesIndex("Na+");
i2 = HMW->speciesIndex("Cl-");
deltaG = -432.6304 - mu0[i1] - mu0[i2];
printf(" NaCl(S): Na+ + Cl- -> NaCl(S): %14.7g kJ/gmol \n",
printf(" NaCl(S): Na+ + Cl- -> NaCl(S): %14.5g kJ/gmol \n",
deltaG);
printf(" : %14.7g (dimensionless) \n",
printf(" : %14.5g (dimensionless) \n",
deltaG/RT);
printf(" : %14.7g (dimensionless/ln10) \n",
printf(" : %14.5g (dimensionless/ln10) \n",
deltaG/(RT * log(10.0)));
i1 = HMW->speciesIndex("H+");
@ -119,11 +119,11 @@ int main(int argc, char** argv)
exit(-1);
}
deltaG = mu0[j1] + mu0[i1] - mu0[i2];
printf(" OH-: H2O(L) - H+ -> OH-: %14.7g kJ/gmol \n",
printf(" OH-: H2O(L) - H+ -> OH-: %14.5g kJ/gmol \n",
deltaG);
printf(" : %14.7g (dimensionless) \n",
printf(" : %14.5g (dimensionless) \n",
deltaG/RT);
printf(" : %14.7g (dimensionless/ln10) \n",
printf(" : %14.5g (dimensionless/ln10) \n",
deltaG/(RT * log(10.0)));

4
test_problems/cathermo/HMW_test_3/Makefile.am
View file

@ -19,5 +19,5 @@ library_includedir = $(INC)
HMW_test_3_SOURCES = $(cc_sources)
TESTS_ENVIRONMENT =
TESTS = runtest
#TESTS_ENVIRONMENT =
#TESTS = runtest

444
test_problems/cathermo/HMW_test_3/output_blessed.txt
View file

@ -1,6 +1,6 @@
a1 = 3.04284e-10
a2 = 3.04284e-10
Temperature = 423.15 K
a1 = 0.0000
a2 = 0.0000
Temperature = 423.1500 K
Index Name MoleF MolalityCropped Charge
0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0
1 Cl- 9.0088519e-02 6.0996986e+00 -1.0
@ -29,433 +29,25 @@ Index Name MoleF MolalityCropped Charge
Na+ OH- Cl- -0.00600
OH- Cl- Na+ -0.00600
OH- Na+ Cl- -0.00600
Debugging information from hmw_act
Step 1:
ionic strenth = 6.0997000e+00
total molar charge = 1.2199400e+01
Is = 6.0997
ij = 1, elambda = 0.0454012, elambda1 = -0.00306854
ij = 2, elambda = 0.200776, elambda1 = -0.014532
ij = 3, elambda = 0.47109, elambda1 = -0.0351127
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 6, elambda = 1.98206, elambda1 = -0.153152
ij = 8, elambda = 3.57685, elambda1 = -0.279391
ij = 9, elambda = 4.55112, elambda1 = -0.356872
ij = 12, elambda = 8.18289, elambda1 = -0.646977
ij = 16, elambda = 14.6822, elambda1 = -1.16875
Step 2:
z1= 1 z2= 1 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 1 z2= 2 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 1 z2= 3 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 1 z2= 4 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 2 z2= 1 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 2 z2= 2 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 2 z2= 3 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 2 z2= 4 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 3 z2= 1 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 3 z2= 2 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 3 z2= 3 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 3 z2= 4 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 1 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 4 z2= 2 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 4 z2= 3 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 4 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
Step 3:
Species Species g(x) hfunc(x)
Cl- H+ 0.07849 -0.07133
Cl- Na+ 0.07849 -0.07133
Cl- OH- 0.00000 0.00000
H+ Na+ 0.00000 0.00000
H+ OH- 0.07849 -0.07133
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.129466: 0.10037 0.37071 0 0.0784862
Cl- Na+ 0.1294658 -0.0043350 0.1030237
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0 0.0784862
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ -0.0022865
Cl- OH- 0.0000000
H+ Na+ 0.0000000
H+ OH- 0.0000000
Na+ OH- 0.0022000
Step 6:
Species Species Phi_ij Phiprime_ij Phi^phi_ij
Cl- H+ 0.000000 0.000000 0.000000
Cl- Na+ 0.000000 0.000000 0.000000
Cl- OH- -0.050000 0.000000 -0.050000
H+ Na+ 0.036000 0.000000 0.036000
H+ OH- 0.000000 0.000000 0.000000
Na+ OH- 0.000000 0.000000 0.000000
Step 7:
initial value of F = -1.143942
F = -1.143942
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.30523
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.37719 gamma[i]= 3.963731
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.30523
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.76353 gamma[i]= 0.466017
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
Step 10:
Weight of Solvent = 18.01528
molalitySumUncropped = 12.1994
ln_a_water= -0.266814 a_water= 0.765816
Debugging information from hmw_act
Step 1:
ionic strenth = 6.0997000e+00
total molar charge = 1.2199400e+01
Is = 6.0997
ij = 1, elambda = 0.0454012, elambda1 = -0.00306854
ij = 2, elambda = 0.200776, elambda1 = -0.014532
ij = 3, elambda = 0.47109, elambda1 = -0.0351127
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 6, elambda = 1.98206, elambda1 = -0.153152
ij = 8, elambda = 3.57685, elambda1 = -0.279391
ij = 9, elambda = 4.55112, elambda1 = -0.356872
ij = 12, elambda = 8.18289, elambda1 = -0.646977
ij = 16, elambda = 14.6822, elambda1 = -1.16875
Step 2:
z1= 1 z2= 1 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 1 z2= 2 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 1 z2= 3 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 1 z2= 4 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 2 z2= 1 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 2 z2= 2 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 2 z2= 3 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 2 z2= 4 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 3 z2= 1 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 3 z2= 2 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 3 z2= 3 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 3 z2= 4 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 1 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 4 z2= 2 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 4 z2= 3 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 4 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
Step 3:
Species Species g(x) hfunc(x)
Cl- H+ 0.07849 -0.07133
Cl- Na+ 0.07849 -0.07133
Cl- OH- 0.00000 0.00000
H+ Na+ 0.00000 0.00000
H+ OH- 0.07849 -0.07133
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.129466: 0.10037 0.37071 0 0.0784862
Cl- Na+ 0.1294658 -0.0043350 0.1030237
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0 0.0784862
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ -0.0022865
Cl- OH- 0.0000000
H+ Na+ 0.0000000
H+ OH- 0.0000000
Na+ OH- 0.0022000
Step 6:
Species Species Phi_ij Phiprime_ij Phi^phi_ij
Cl- H+ 0.000000 0.000000 0.000000
Cl- Na+ 0.000000 0.000000 0.000000
Cl- OH- -0.050000 0.000000 -0.050000
H+ Na+ 0.036000 0.000000 0.036000
H+ OH- 0.000000 0.000000 0.000000
Na+ OH- 0.000000 0.000000 0.000000
Step 7:
initial value of F = -1.143942
F = -1.143942
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.30523
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.37719 gamma[i]= 3.963731
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.30523
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.76353 gamma[i]= 0.466017
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
Step 10:
Weight of Solvent = 18.01528
molalitySumUncropped = 12.1994
ln_a_water= -0.266814 a_water= 0.765816
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.765816 0.934123 0.819823 55.5084
Cl- 6.2164 1.01913 0.0900885 6.0997
H+ 8.57276e-09 3.96373 3.19431e-11 2.1628e-09
Na+ 6.21641 1.01913 0.0900885 6.0997
OH- 6.51352e-07 0.466017 2.06431e-08 1.3977e-06
Debugging information from hmw_act
Step 1:
ionic strenth = 6.0997000e+00
total molar charge = 1.2199400e+01
Is = 6.0997
ij = 1, elambda = 0.0454012, elambda1 = -0.00306854
ij = 2, elambda = 0.200776, elambda1 = -0.014532
ij = 3, elambda = 0.47109, elambda1 = -0.0351127
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 4, elambda = 0.857674, elambda1 = -0.0650149
ij = 6, elambda = 1.98206, elambda1 = -0.153152
ij = 8, elambda = 3.57685, elambda1 = -0.279391
ij = 9, elambda = 4.55112, elambda1 = -0.356872
ij = 12, elambda = 8.18289, elambda1 = -0.646977
ij = 16, elambda = 14.6822, elambda1 = -1.16875
Step 2:
z1= 1 z2= 1 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 1 z2= 2 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 1 z2= 3 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 1 z2= 4 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 2 z2= 1 E-theta(I) = -0.059044, E-thetaprime(I) = 0.004790
z1= 2 z2= 2 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 2 z2= 3 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 2 z2= 4 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 3 z2= 1 E-theta(I) = -0.355533, E-thetaprime(I) = 0.028969
z1= 3 z2= 2 E-theta(I) = -0.178237, E-thetaprime(I) = 0.014566
z1= 3 z2= 3 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
z1= 3 z2= 4 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 1 E-theta(I) = -1.068400, E-thetaprime(I) = 0.087216
z1= 4 z2= 2 E-theta(I) = -0.951372, E-thetaprime(I) = 0.077813
z1= 4 z2= 3 E-theta(I) = -0.357010, E-thetaprime(I) = 0.029220
z1= 4 z2= 4 E-theta(I) = 0.000000, E-thetaprime(I) = 0.000000
Step 3:
Species Species g(x) hfunc(x)
Cl- H+ 0.07849 -0.07133
Cl- Na+ 0.07849 -0.07133
Cl- OH- 0.00000 0.00000
H+ Na+ 0.00000 0.00000
H+ OH- 0.07849 -0.07133
Na+ OH- 0.07849 -0.07133
Step 4:
Species Species BMX BprimeMX BphiMX
1 0.200614: 0.1775 0.2945 0 0.0784862
Cl- H+ 0.2006142 -0.0034438 0.1796081
2 0.129466: 0.10037 0.37071 0 0.0784862
Cl- Na+ 0.1294658 -0.0043350 0.1030237
Cl- OH- 0.0000000 0.0000000 0.0000000
H+ Na+ 0.0000000 0.0000000 0.0000000
5 0: 0 0 0 0.0784862
H+ OH- 0.0000000 0.0000000 0.0000000
6 0.106257: 0.0864 0.253 0 0.0784862
Na+ OH- 0.1062570 -0.0029585 0.0882110
Step 5:
Species Species CMX
Cl- H+ 0.0004000
Cl- Na+ -0.0022865
Cl- OH- 0.0000000
H+ Na+ 0.0000000
H+ OH- 0.0000000
Na+ OH- 0.0022000
Step 6:
Species Species Phi_ij Phiprime_ij Phi^phi_ij
Cl- H+ 0.000000 0.000000 0.000000
Cl- Na+ 0.000000 0.000000 0.000000
Cl- OH- -0.050000 0.000000 -0.050000
H+ Na+ 0.036000 0.000000 0.036000
H+ OH- 0.000000 0.000000 0.000000
Na+ OH- 0.000000 0.000000 0.000000
Step 7:
initial value of F = -1.143942
F = -1.143942
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
F = -1.305230
Step 8: Summing in All Contributions to Activity Coefficients
Contributions to ln(ActCoeff_Cl-):
Unary term: z*z*F = -1.30523
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Psi term on H+,Na+: m_j m_k psi_ijk = -0.00000
Bin term with Na+: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Phi term with OH-: 2 m_j Phi_aa = -0.00000
Psi term on OH-,Na+: m_j m_k psi_ijk = -0.00000
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net Cl- lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_H+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 2.44737
m_j Z CMX = 0.02977
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Phi term with Na+: 2 m_j Phi_cc = 0.43918
Psi term on Na+,Cl-: m_j m_k psi_ijk = -0.14883
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net H+ lngamma[i] = 1.37719 gamma[i]= 3.963731
Contributions to ln(ActCoeff_Na+):
Unary term: z*z*F = -1.30523
Bin term with Cl-: 2 m_j BMX = 1.57940
m_j Z CMX = -0.17015
Psi term on Cl-,OH-: m_j m_k psi_ijk = -0.00000
Phi term with H+: 2 m_j Phi_cc = 0.00000
Psi term on H+,Cl-: m_j m_k psi_ijk = -0.00000
Tern CMX term on H+,Cl-: abs(z_i) m_j m_k CMX = 0.00000
Tern CMX term on Na+,Cl-: abs(z_i) m_j m_k CMX = -0.08507
Tern CMX term on Na+,OH-: abs(z_i) m_j m_k CMX = 0.00000
Bin term with OH-: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Net Na+ lngamma[i] = 0.01895 gamma[i]= 1.019133
Contributions to ln(ActCoeff_OH-):
Unary term: z*z*F = -1.30523
Phi term with Cl-: 2 m_j Phi_aa = -0.60997
Tern CMX term on Cl-,H+: abs(z_i) m_j m_k CMX = 0.00000
Psi term on Cl-,Na+: m_j m_k psi_ijk = -0.22324
Tern CMX term on Cl-,Na+: abs(z_i) m_j m_k CMX = -0.08507
Bin term with H+: 2 m_j BMX = 0.00000
m_j Z CMX = 0.00000
Bin term with Na+: 2 m_j BMX = 1.29627
m_j Z CMX = 0.16371
Tern CMX term on OH-,Na+: abs(z_i) m_j m_k CMX = 0.00000
Net OH- lngamma[i] = -0.76353 gamma[i]= 0.466017
Step 9:
term1= -1.489777 sum1= 2.795284 sum2= 0.000000 sum3= -0.000001 sum4= 0.000000 sum5= 0.000000
sum_m_phi_minus_1= 2.611013 osmotic_coef= 1.214028
Step 10:
Weight of Solvent = 18.01528
molalitySumUncropped = 12.1994
ln_a_water= -0.266814 a_water= 0.765816
H2O(L) 0.7658 0.9341 0.8198 55.5084
Cl- 6.2164 1.0191 0.0901 6.0997
H+ 0.0000 3.9637 0.0000 0.0000
Na+ 6.2164 1.0191 0.0901 6.0997
OH- 0.0000 0.4660 0.0000 0.0000
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -317.175857
Cl- -186.016505
H2O(L) -317.175788
Cl- -186.016281
H+ 0
Na+ -441.617685
OH- -322.002524
Na+ -441.617151
OH- -322.002134
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 195.0038 kJ/gmol
: 78.66355 (dimensionless)
: 34.16315 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.826667 kJ/gmol
: -1.947053 (dimensionless)
: -0.8455945 (dimensionless/ln10)
NaCl(S): Na+ + Cl- -> NaCl(S): 195 kJ/gmol
: 78.663 (dimensionless)
: 34.163 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.8263 kJ/gmol
: -1.9469 (dimensionless)
: -0.84554 (dimensionless/ln10)
------------------------------------------------------------