diff --git a/test_problems/VCSnonideal/NaCl_equil/.cvsignore b/test_problems/VCSnonideal/NaCl_equil/.cvsignore new file mode 100644 index 000000000..46ee618cf --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/.cvsignore @@ -0,0 +1,13 @@ +.d0.txt.swp +.depends +Makefile +diff_csv.txt +diff_dout.txt +diff_out.txt +dout.txt +err_dout.txt +err_out.txt +nacl_equil +nacl_equil.d +out.txt +vcs_equilibrate_res.csv diff --git a/test_problems/VCSnonideal/NaCl_equil/HMW_NaCl.xml b/test_problems/VCSnonideal/NaCl_equil/HMW_NaCl.xml new file mode 100644 index 000000000..26f95dbdc --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/HMW_NaCl.xml @@ -0,0 +1,243 @@ + + + + + + H2O(L) Cl- H+ Na+ OH- + + + 298.15 + 101325.0 + + Na+:6.0954 + Cl-:6.0954 + H+:2.1628E-9 + OH-:1.3977E-6 + + + + + + + + + + + + 0.0765, 0.008946, -3.3158E-6, + -777.03, -4.4706 + + 0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0 + 0.0, 0.0, 0.0, 0.0, 0.0 + 0.00127, -4.655E-5, 0.0, + 33.317, 0.09421 + + 2.0 + + + + 0.1775, 0.0, 0.0, 0.0, 0.0 + 0.2945, 0.0, 0.0, 0.0, 0.0 + 0.0, 0.0, 0.0, 0.0, 0.0 + 0.0008, 0.0, 0.0, 0.0, 0.0 + 2.0 + + + + 0.0864, 0.0, 0.0, 0.0, 0.0 + 0.253, 0.0, 0.0, 0.0, 0.0 + 0.0, 0.0, 0.0, 0.0, 0.0 + 0.0044, 0.0, 0.0, 0.0, 0.0 + 2.0 + + + + -0.05 + + + + -0.05 + -0.006 + + + + 0.036 + + + + 0.036 + -0.004 + + + + H2O(L) + + O H C Fe Si N Na Cl E + + + + + + + + + + H:2 O:1 + + + + 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06, + 2.781789810E-09, -4.188654990E+04, -2.882801370E+02 + + + + + + 0.018068 + + + + + + Na:1 E:-1 + +1 + + + + 12321.25829 , -54984.45383 , 91695.71717 , + -54412.15442 , -234.4221295 , -2958.883542 , + 26449.31197 + + + + + + + 0.00834 + + + + + + Cl:1 E:1 + -1 + + + + 0.00834 + + + + + 56696.2042 , -297835.978 , 581426.549 , + -401759.991 , -804.301136 , -10873.8257 , + 130650.697 + + + + + + + + H:1 E:-1 + +1 + + 0.0 + + + + 0.0 + 3 + + 0.0 , 0.0, 0.0 + + + 273.15, 298.15 , 623.15 + + + + + + + + O:1 H:1 E:1 + -1 + + + 0.00834 + + + + + 44674.99961 , -234943.0414 , 460522.8260 , + -320695.1836 , -638.5044716 , -8683.955813 , + 102874.2667 + + + + + + + + diff --git a/test_problems/VCSnonideal/NaCl_equil/Makefile.in b/test_problems/VCSnonideal/NaCl_equil/Makefile.in new file mode 100644 index 000000000..35208bbb9 --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/Makefile.in @@ -0,0 +1,119 @@ +#!/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 = nacl_equil + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = nacl_equil.o + +# Location of the current build. Will assume that tests are run +# in the source directory tree location +src_dir_tree = 0 + +# additional flags to be passed to the linker. If your program +# requires other external libraries, put them here +LINK_OPTIONS = + +############################################################################# + +# 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@ +# +# The directory where Cantera include files may be found. +# +CANTERA_INCDIR=@ctroot@/build/include/cantera + + +INCLUDE_DIRS = -I$(CANTERA_INCDIR) + +# C++ compile flags +CXX_FLAGS = @CXXFLAGS@ $(INCLUDE_DIRS) + +# Ending C++ linking libraries +LCXX_END_LIBS = @LCXX_END_LIBS@ + +# the directory where the Cantera libraries are located +CANTERA_LIBDIR=@buildlib@ +# +# Setup The Cantera Interface +# +CANTERA_LIBS=-lequil -lVCSnonideal -lthermo -ltpx -lctnumerics \ + -lctbase -lctlapack -lctblas -lctcxx + +CANTERA_LIBDEP = \ + $(CANTERA_LIBDIR)/libequil.a \ + $(CANTERA_LIBDIR)/libVCSnonideal.a \ + $(CANTERA_LIBDIR)/libthermo.a \ + $(CANTERA_LIBDIR)/libtpx.a \ + $(CANTERA_LIBDIR)/libctnumerics.a \ + $(CANTERA_LIBDIR)/libctbase.a \ + $(CANTERA_LIBDIR)/libctlapack.a \ + $(CANTERA_LIBDIR)/libctblas.a \ + $(CANTERA_LIBDIR)/libctcxx.a + + +# flags passed to the C++ compiler/linker for the linking step +LCXX_FLAGS = -L$(CANTERA_LIBDIR) @CXXFLAGS@ + +# How to compile C++ source files to object files +.cpp.o: + $(CXX) $(CXX_FLAGS) -c $< + +# How to compile the dependency file +.cpp.d: + g++ -MM $(CXX_FLAGS) $*.cpp > $*.d + +# List of dependency files to be created +DEPENDS=$(OBJS:.o=.d) + +# Program Name +PROGRAM = $(PROG_NAME)$(EXE_EXT) + +all: .depends $(PROGRAM) + +$(PROGRAM): $(OBJS) $(CANTERA_LIBDEP) + $(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \ + $(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) $(LCXX_END_LIBS) + +# depends target -> forces recalculation of dependencies +depends: + $(RM) *.d .depends + @MAKE@ .depends + +.depends: $(DEPENDS) + cat *.d > .depends + +# Do the test -> For the windows vc++ environment, we have to skip checking on +# whether the program is uptodate, because we don't utilize make +# in that environment to build programs. +test: +ifeq ($(os_is_win), 1) +else + @MAKE@ $(PROGRAM) +endif + ./runtest + +clean: + $(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends diff.out out.txt \ + diff_csv.txt diff_out.txt err_out.txt vcs_equilibrate_res.csv + (if test -d SunWS_cache ; then \ + $(RM) -rf SunWS_cache ; \ + fi ) + diff --git a/test_problems/VCSnonideal/NaCl_equil/NaCl_Solid.xml b/test_problems/VCSnonideal/NaCl_equil/NaCl_Solid.xml new file mode 100644 index 000000000..d711be8ff --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/NaCl_Solid.xml @@ -0,0 +1,39 @@ + + + + + + + + + O H C Fe Ca N Na Cl + + NaCl(S) + + 2.165 + + + + + + + + + + + Na:1 Cl:1 + + + + 50.72389, 6.672267, -2.517167, + 10.15934, -0.200675, -427.2115, + 130.3973 + + + + 2.165 + + + + + diff --git a/test_problems/VCSnonideal/NaCl_equil/README b/test_problems/VCSnonideal/NaCl_equil/README new file mode 100644 index 000000000..612af0d9a --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/README @@ -0,0 +1,152 @@ + + +This is the classic problem of the solubility of NaCl in water. +The result is a saturated solution of Na+ and Cl- in water in equilibrium +with NaCl solid. This problem also has a gas phase consisting of N2, H2O, +H2, and O2. CO2 has been thrown in as well. However, the element abundance +of C is zero. So, CO2 should turn out to have a zero concentration. + + + +The problem can be divided up into two parts: estimating the Gibbs +reaction delta for + Na+ + Cl- = NaCl(solid) + +and estimating the activity coefficients for the electrolytes at +the solubility limit. + +By far the most important as always is estimating the delta G +for the reaction above. Note the electrolytes are using the +molality basis. + +Using the NASA basis we get + NaCl(solid) : Hf(298.15) = -411.1207 kJ/gmol + S(298.15) = 72.1093 J/(gmol K) + (from NIST Webbook) + Gf(298.15) = -432.6200 kJ/gmol + +From Codata key values for Thermodynamics: + Cl- Hf(298.15) = -167.080 kJ/gmol + S(298.15) = 56.60 J/(gmol K) + Gf(298.15) = -183.9552 kJ/gmol + + Na+ Hf(298.15) = -240.34 kJ/gmol + S(298.15) = 58.45 J/(gmol K) + -> Gf(298.15) = -257.7668 kJ/gmol + + + Del(Gf)(298.15) = 9.1020 kJ/gmol + + + + +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. + + +If you run the equilibrium calculation without salt, you get the +equilibrium of water vapor above water, consistent with the +current thermo. + X_H2O(g) = 0.03169 + at 25C and 1atm + +If you then run the calculation with a saturated salt solution you +get a smaller amount of water vapor in equilibrium with the water +electrolyte: + + X_H2O(g) = 0.023243 + at 25V and 1atm + +The ratio of these two numbers is the relative humidity at which +the a saturated salt solution deliqueses from a salt particle. + + rel humidity = 0.733 + + +This is a very important number in terms of its effect on aqueous +corrosion. + + + + +Next, let's compare the above calculation with the calculation presented +in the current directory. First, getting Gabs from the cttables calculation: + + G(298.15) NaCl(solid) = -432.6201 kJ/gmol + + G(298.15) Na+ = -257.7668 kJ/gmol + + G(298.15) Cl- = -183.9552 kJ/gmol + + (note, Na+ and Cl- have screwed up H and S values. However, the + G value seems to be correct). + +Putting this together yields: + Delta G = 9.1019 kJ / gmol + +---------------------------------------------------------------------------- + H2O(l) = H+ + OH- Equilibrium Reaction +------------------------------------------------------------------------ + + The equilibrium constant for water is given in Robinson and Stokes, p. 363 +and p.544. + + 10^(-13.996) = actCoef(H+) actCoef(OH-) Molal(H+) Molal(OH-) / activity_H2O. + +This works out to a value of + DeltaG = 79.88936 kJ/gmol + DeltaH = 56.576 kJ/gmol + DeptaCp = -194.68 J/K gmol + +In the current database: + G(298, OH-) = -226.7839 kJ / gmol + G(298 H+) = 0.0 + G(298, H2O(L)) = -306.6858. + ------------------------- + DeltaG = 79.902 + +Therefore, there is a slight error of 0.013 kJ/gmol, but the database is roughly correct. + + + +Silvestre & Pitzer +------------------------------------------------------------------------ + +The equilibrium condition for this simple system comes down to the +following equation + + Delta G = - 2 R T ln (m * actCoeff) + +This is the basic test of the system. + +Delta G = -2161 cal gmol-1 = -9.0416 kJ gmol-l +M_sat = 6.146 +ActCoeff_mixed_molalityScale = 1.008 + + +Using the given files and conditions, I calculate equilibrium as: + +Delta G = 9.1019 kJ gmol-l +M_sat = 6.193 +ActCoeff_mixed_molalityScale = 1.0132 + + +Relative Humidity Lowering +------------------------------------------------------ +from the saturated NaCl calculation using HMW + x_H2O = 0.0237641 +From the pure water equilibrium case: + x_H2O = 0.0316882 + +Therefore the relative humidity lowering is 0.7504 + + + + + + + + + + diff --git a/test_problems/VCSnonideal/NaCl_equil/gas.xml b/test_problems/VCSnonideal/NaCl_equil/gas.xml new file mode 100644 index 000000000..18204ae4d --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/gas.xml @@ -0,0 +1,145 @@ + + + + + + + + O H C Fe Ca N Na Cl + + + O2 H2 CO2 H2O NaCl N2 OH + + + 300.0 + 101325.0 + + + + + + + + + + + + O:2 + + + + 3.782456360E+00, -2.996734150E-03, 9.847302000E-06, -9.681295080E-09, + 3.243728360E-12, -1.063943560E+03, 3.657675730E+00 + + + + 3.660960830E+00, 6.563655230E-04, -1.411494850E-07, 2.057976580E-11, + -1.299132480E-15, -1.215977250E+03, 3.415361840E+00 + + + + + + + H:2 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + 2.932865790E+00, 8.266079670E-04, -1.464023350E-07, 1.541003590E-11, + -6.888044320E-16, -8.130655970E+02, -1.024328870E+00 + + + + + + + C:1 O:2 + + + + 2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09, + -1.436995480E-13, -4.837196970E+04, 9.901052220E+00 + + + + 4.636594930E+00, 2.741319910E-03, -9.958285310E-07, 1.603730110E-10, + -9.161034680E-15, -4.902493410E+04, -1.935348550E+00 + + + + + + + H:2 O:1 + + + + 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, + 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 + + + + + 2.677037870E+00, 2.973183290E-03, -7.737696900E-07, 9.443366890E-11, + -4.269009590E-15, -2.988589380E+04, 6.882555710E+00 + + + + + + + + H:1 O:1 + + + + 7.25575E1, -0.7409634, 2.56198746E-3, -4.36591923E-6, + 2.78178981E-9, -3.15909E4, -274.2698 + + + + + 7.25575E1, -0.7409634, 2.56198746E-3, -4.36591923E-6, + 2.78178981E-9, -3.15909E4, -274.2698 + + + + + + + Na:1 Cl:1 + + + + 37.33, 0.7364, 0.0, 0.0, + -0.1586, -193.113, 273.765 + + + + + + + + N:2 + + + + 3.531005280E+00, -1.236609870E-04, -5.029994370E-07, 2.435306120E-09, + -1.408812350E-12, -1.046976280E+03, 2.967474680E+00 + + + + 2.952576260E+00, 1.396900570E-03, -4.926316910E-07, 7.860103670E-11, + -4.607553210E-15, -9.239486450E+02, 5.871892520E+00 + + + + + + + diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt new file mode 100644 index 000000000..3028e0dfa --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -0,0 +1,2931 @@ +Unknown Cantera EOS to VCSnonideal: 45012 +vcs_Cantera_convert: Species Type 8 not known +vcs_Cantera_convert: Species Type 64 not known +vcs_Cantera_convert: Species Type 8 not known +vcs_Cantera_convert: Species Type 8 not known +vcs_Cantera_convert: Species Type 8 not known +vcs_Cantera_convert: Species Type 8 not known + +================================================================================ +================ 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 =============================== +================================================================================ + + Solve a constant T, P problem: + T = 298.15 K + Pres = 0.999951 atm + + Phase IDs of species + species phaseID phaseName Initial_Estimated_Moles Species_Type + H2O(L) 0 NaCl_electrolyte 2 Mol_Num + Cl- 0 NaCl_electrolyte 0 Mol_Num + H+ 0 NaCl_electrolyte 0 Mol_Num + Na+ 0 NaCl_electrolyte 0 Mol_Num + OH- 0 NaCl_electrolyte 0 Mol_Num + O2 1 air 0 Mol_Num + H2 1 air 0 Mol_Num + CO2 1 air 0 Mol_Num + H2O 1 air 0 Mol_Num + NaCl 1 air 0 Mol_Num + N2 1 air 4 Mol_Num + OH 1 air 0 Mol_Num + NaCl(S) 2 NaCl(S) 5 Mol_Num + +-------------------------------------------------------------------------------- + Information about phases + PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles +NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 + air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 + NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 + +Elemental Abundances: Target_gmol ElemType ElActive + O 2.000000000000E+03 0 1 + H 4.000000000000E+03 0 1 + C 0.000000000000E+00 0 1 + Fe 0.000000000000E+00 0 1 + Si 0.000000000000E+00 0 1 + N 8.000000000000E+03 0 1 + Na 5.000000000000E+03 0 1 + Cl 5.000000000000E+03 0 1 + E 0.000000000000E+00 1 0 + cn 0.000000000000E+00 2 1 + Ca 0.000000000000E+00 0 1 + +Chemical Potentials: (J/kmol) + Species (phase) SS0ChemPot StarChemPot + H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08 + Cl- -1.83974e+08 -1.83974e+08 + H+ 0 0 + Na+ -2.57752e+08 -2.57752e+08 + OH- -2.26784e+08 -2.26784e+08 + O2 air -6.1165e+07 -6.1165e+07 + H2 -3.89624e+07 -3.89624e+07 + CO2 -4.57249e+08 -4.57249e+08 + H2O -2.98124e+08 -2.98124e+08 + NaCl -2.49904e+08 -2.49904e+08 + N2 -5.71282e+07 -5.71282e+07 + OH -2.26793e+08 -2.26793e+08 + NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08 + +================================================================================ +==================== VCS_PROB: END OF PROBLEM STATEMENT ======================== +================================================================================ + + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to calculate the number of components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C Fe Si N Na Cl E cn_N Ca + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- Cl- | 0 0 0 0 0 0 0 1 1 -1 0 + --- H+ | 0 1 0 0 0 0 0 0 -1 1 0 + --- Na+ | 0 0 0 0 0 0 1 0 -1 1 0 + --- OH- | 1 1 0 0 0 0 0 0 1 -1 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 0 0 1 1 0 0 0 + --- N2 | 0 0 0 0 0 2 0 0 0 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- NaCl(S) | 0 0 0 0 0 0 1 1 0 0 0 + + --- NaCl(S) ( 5) replaces H2O(L) ( 2) as component 0 + --- N2 ( 4) replaces Cl- ( 0) as component 1 + --- H2O(L) ( 2) replaces H+ ( 0) as component 2 + --- H+ ( 0) replaces Na+ ( 0) as component 3 + --- Na+ ( 0) replaces OH- ( 0) as component 4 + --- OH ( 0) replaces O2 ( 0) as component 5 + --- CO2 ( 0) replaces H2 ( 0) as component 6 + --- Total number of components found = 7 (ne = 11) + ----------------------------------------------------------------------------- + --- Subroutine elem_rearrange() called to check stoich. coefficent matrix + --- and to rearrange the element ordering once + --- N ( 8) replaces Fe( 0) as element 3 + --- Na( 5) replaces Si( 0) as element 4 + --- Cl( 5) replaces Fe( 0) as element 5 + --- cn( 0) replaces Si( 0) as element 6 +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 + --- Subroutine vcs_dfe called for all species + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C N Na Cl cn_N Fe E Si Ca + --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + + --- NaCl(S) ( 5e+03) remains as component 0 + --- N2 ( 4e+03) remains as component 1 + --- H2O(L) ( 2e+03) remains as component 2 + --- O2 ( 0) replaces H+ ( 0) as component 3 + --- H+ ( 0) replaces Na+ ( 0) as component 4 + --- Na+ ( 0) replaces OH ( 0) as component 5 + --- CO2 ( 0) remains as component 6 + --- Total number of components found = 7 (ne = 11) + --- Components: 0 1 2 3 4 5 6 + --- Components Moles: 5e+03 4e+03 2e+03 0 0 0 0 + --- NonComponent| Moles | NaCl(S) N2 H2O(L) O2 H+ Na+ CO2 + --- 7 H2 | 0| -0.00 -0.00 -1.00 0.50 -0.00 0.00 0.00 + --- 8 H2O | 0| -0.00 -0.00 -1.00 0.00 -0.00 0.00 0.00 + --- 9 NaCl | 0| -1.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + --- 10 Cl- | 0| -1.00 -0.00 0.00 0.00 -0.00 1.00 0.00 + --- 11 OH | 0| -0.00 -0.00 -0.50 -0.25 -0.00 0.00 0.00 + --- 12 OH- | 0| -0.00 -0.00 -1.00 0.00 1.00 0.00 0.00 + ----------------------------------------------------------------------------- + --- Element Abundance check passed + --- Subroutine vcs_deltag called for all noncomponents + +============================================================================================================== + Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) + --- vcs_RxnStepSizes not called because allspecies are minors + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Zeroed species changed to major: H2 + --- H2 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-4.0032E+02 + --- Zeroed species changed to major: H2O + --- H2O 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-3.2720E+02 + --- Zeroed species changed to major: NaCl + --- NaCl 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-2.5695E+02 + --- Zeroed species changed to major: Cl- + --- Cl- 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-6.5557E+02 + --- OH -2 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00 + --- Zeroed species changed to major: OH- + --- OH- 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-6.1966E+02 + --- NaCl(S) c 5.0000E+03 5.0000E+03-2.2000E-06 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-3.3000E-06 | + --- O2 c 0.0000E+00 5.5000E-07 5.5000E-07 | + --- H+ c 0.0000E+00 1.1000E-06 1.1000E-06 | + --- Na+ c 0.0000E+00 1.1000E-06 1.1000E-06 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 + --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 + --- O2 0.000000E+00 5.500000E-07 -3.553296E+02 -4.738107E+01 + --- H+ 0.000000E+00 1.100000E-06 -3.259463E+02 -1.730486E+01 + --- Na+ 0.000000E+00 1.100000E-06 -4.299222E+02 -1.212808E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- H2 1 0.000000E+00 1.100000E-06 -3.463732E+02 -3.773147E+01 -4.003225E+02 6.229350E+01 + --- H2O 1 0.000000E+00 1.100000E-06 -4.509177E+02 -1.422760E+02 -3.272022E+02 -1.856049E+01 + --- NaCl 1 0.000000E+00 1.100000E-06 -4.314659E+02 -1.228242E+02 -2.569491E+02 5.169257E+01 + --- Cl- 1 0.000000E+00 1.100000E-06 -4.001603E+02 -9.151891E+01 -6.555657E+02 -3.828289E+01 + --- OH -2 0.000000E+00 0.000000E+00 -4.221430E+02 -4.221430E+02 0.000000E+00 0.000000E+00 + --- OH- 1 0.000000E+00 1.100000E-06 -4.174298E+02 -1.087883E+02 -6.196605E+02 -2.377690E+00 + --- Norms of Delta G(): 4.372428E+02 3.734597E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0000000E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 5.0000000E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2121958E+06 + --- subroutine FORCE: End Slope = 6.02415e-05 + --- subroutine FORCE: Beginning Slope = -0.00248567 + --- subroutine FORCE produced no adjustments (al = 0.976338) + --- Increment counter increased, step is accepted: 1 + --- Normal element abundance check - passed + --- Get a new basis because H2 is larger than comp O2 and share nonzero stoic: 0.5 + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C N Na Cl cn_N Fe E Si Ca + --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + + --- NaCl(S) ( 5e+03) remains as component 0 + --- N2 ( 4e+03) remains as component 1 + --- H2O(L) ( 2e+03) remains as component 2 + --- H+ ( 1.1e-06) replaces O2 ( 5.5e-07) as component 3 + --- Na+ ( 1.1e-06) replaces O2 ( 5.5e-07) as component 4 + --- H2 ( 1.1e-06) replaces O2 ( 5.5e-07) as component 5 + --- CO2 ( 0) remains as component 6 + --- Total number of components found = 7 (ne = 11) + --- Components: 0 1 2 3 4 5 6 + --- Components Moles: 5e+03 4e+03 2e+03 1.1e-06 1.1e-06 1.1e-06 0 + --- NonComponent| Moles | NaCl(S) N2 H2O(L) H+ Na+ H2 CO2 + --- 7 O2 | 5.5e-07| -0.00 -0.00 -2.00 -0.00 0.00 2.00 -0.00 + --- 8 H2O | 1.1e-06| -0.00 -0.00 -1.00 -0.00 0.00 0.00 -0.00 + --- 9 NaCl | 1.1e-06| -1.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + --- 10 Cl- | 1.1e-06| -1.00 -0.00 0.00 -0.00 1.00 0.00 -0.00 + --- 11 OH | 0| -0.00 -0.00 -1.00 -0.00 0.00 0.50 -0.00 + --- 12 OH- | 1.1e-06| -0.00 -0.00 -1.00 1.00 0.00 0.00 -0.00 + ----------------------------------------------------------------------------- + --- Minor species changed to major: H2O + --- Minor species changed to major: NaCl + --- Element Abundance check passed + --- Subroutine vcs_deltag called for all noncomponents + +============================================================================================================== + Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-07 -5.5000E-07 1.2459E+02 | Delta damped from -2.2841e-05 to -5.5e-07 due to component 5 ( H2) going neg + --- H2O 1.1000E-06 2.0417E-05 -1.8560E+01 | Normal Calc + --- NaCl 1.1000E-06 -1.1000E-06 5.1693E+01 | Delta damped from -5.68618e-05 to -1.1e-06 due to NaCl going negative + --- Cl- 1.1000E-06 2.1057E-05 -3.8283E+01 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff + --- OH 0.0000E+00 1.1000E-21 -3.1729E+02 | MultSpec: small species born again DG = -3.173E+02 + --- OH- 1.1000E-06 1.3078E-06 -2.3777E+00 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Major species changed to minor: O2 + --- O2 0 5.5000E-07 5.5000E-08-4.9500E-07 | initial nonpos moles= 0.000E+00 + --- H2O 1 1.1000E-06 2.1517E-05 2.0417E-05 | Normal Major Calc + --- Major species changed to minor: NaCl + --- NaCl 0 1.1000E-06 1.1000E-07-9.9000E-07 | initial nonpos moles= 0.000E+00 + --- Cl- 1 1.1000E-06 2.2157E-05 2.1057E-05 | Normal Major Calc + --- Zeroed species changed to major: OH + --- OH 1 0.0000E+00 1.1000E-23 1.1000E-23 | Born:IC=-1 to IC=1:DG=-3.1729E+02 + --- OH- 1 1.1000E-06 2.4078E-06 1.3078E-06 | Normal Major Calc + --- NaCl(S) c 5.0000E+03 5.0000E+03-2.0067E-05 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-2.0734E-05 | + --- H+ c 1.1000E-06 2.4078E-06 1.3078E-06 | + --- Na+ c 1.1000E-06 2.2157E-05 2.1057E-05 | + --- H2 c 1.1000E-06 1.1000E-07-9.9000E-07 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 + --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 + --- H+ 1.100000E-06 2.407825E-06 -1.730486E+01 -1.652212E+01 + --- Na+ 1.100000E-06 2.215712E-05 -1.212808E+02 -1.182786E+02 + --- H2 1.100000E-06 1.100000E-07 -3.773147E+01 -4.003406E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-07 5.500000E-08 -4.738107E+01 -4.968365E+01 1.245870E+02 1.176792E+02 + --- H2O 1 1.100000E-06 2.151654E-05 -1.422760E+02 -1.393025E+02 -1.856049E+01 -1.558698E+01 + --- NaCl 0 1.100000E-06 1.100000E-07 -1.228242E+02 -1.251268E+02 5.169257E+01 4.938998E+01 + --- Cl- 1 1.100000E-06 2.215712E-05 -9.151891E+01 -8.851674E+01 -3.828289E+01 -3.227855E+01 + --- OH 1 0.000000E+00 1.100000E-23 -4.221430E+02 -1.526452E+02 -3.172932E+02 -4.894676E+01 + --- OH- 1 1.100000E-06 2.407825E-06 -1.087883E+02 -1.080056E+02 -2.377690E+00 -8.122202E-01 + --- Norms of Delta G(): 1.418243E+02 5.769038E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0000000E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 5.0000000E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2121958E+06 + --- subroutine FORCE: End Slope = -0.00110613 + --- subroutine FORCE: Beginning Slope = -0.00130102 + --- subroutine FORCE produced no adjustments (al = 6.67571) + --- Increment counter increased, step is accepted: 2 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: O2 + --- Noncomponent turned from major to minor: H2O + --- Noncomponent turned from major to minor: OH + --- Equilibrium check for major species: O2 failed + +============================================================================================================== + Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-08 -5.5000E-08 1.1768E+02 | Delta damped from -2.15745e-06 to -5.5e-08 due to component 5 ( H2) going neg + --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal Calc + --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 + --- Cl- 2.2157E-05 3.5776E-04 -3.2279E+01 | Normal calc: diag adjusted from 90264.5 to 90225.1 due to act coeff + --- OH 1.1000E-23 5.3841E-22 -4.8947E+01 | Normal Calc + --- OH- 2.4078E-06 9.7789E-07 -8.1222E-01 | Normal calc: diag adjusted from 830625 to 830586 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Major species changed to minor: O2 + --- O2 0 5.5000E-08 5.5000E-09-4.9500E-08 | initial nonpos moles= 0.000E+00 + --- H2O 0 2.1517E-05 2.1517E-05 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-07 1.1000E-07 0.0000E+00 | minor species not considered + --- Cl- 1 2.2157E-05 3.7991E-04 3.5776E-04 | Normal Major Calc + --- OH 0 1.1000E-23 1.1000E-23 0.0000E+00 | minor species not considered + --- OH- 1 2.4078E-06 3.3857E-06 9.7789E-07 | Normal Major Calc + --- NaCl(S) c 5.0000E+03 5.0000E+03-3.5776E-04 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-8.7889E-07 | + --- H+ c 2.4078E-06 3.3857E-06 9.7789E-07 | + --- Na+ c 2.2157E-05 3.7991E-04 3.5776E-04 | + --- H2 c 1.1000E-07 1.1000E-08-9.9000E-08 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 + --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 + --- H+ 2.407825E-06 3.385713E-06 -1.652212E+01 -1.618412E+01 + --- Na+ 2.215712E-05 3.799130E-04 -1.182786E+02 -1.154397E+02 + --- H2 1.100000E-07 1.100000E-08 -4.003406E+01 -4.233664E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-08 5.500000E-09 -4.968365E+01 -5.198624E+01 1.176792E+02 1.107715E+02 + --- H2O 0 2.151654E-05 2.151654E-05 -1.393025E+02 -1.393025E+02 -1.558698E+01 -1.558698E+01 + --- NaCl 0 1.100000E-07 1.100000E-07 -1.251268E+02 -1.251268E+02 4.938998E+01 4.938998E+01 + --- Cl- 1 2.215712E-05 3.799130E-04 -8.851674E+01 -8.567780E+01 -3.227855E+01 -2.660067E+01 + --- OH 0 1.100000E-23 1.100000E-23 -1.526452E+02 -1.526452E+02 -4.894676E+01 -5.009805E+01 + --- OH- 1 2.407825E-06 3.385713E-06 -1.080056E+02 -1.076676E+02 -8.122202E-01 -1.362250E-01 + --- Norms of Delta G(): 5.769038E+01 5.503041E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0000007E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.9999996E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2121959E+06 + --- subroutine FORCE: End Slope = -0.00952216 + --- subroutine FORCE: Beginning Slope = -0.0115545 + --- subroutine FORCE produced no adjustments (al = 5.68542) + --- Increment counter increased, step is accepted: 3 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + +============================================================================================================== + Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 + --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal Calc + --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 + --- Cl- 3.7991E-04 5.0625E-03 -2.6601E+01 | Normal calc: diag adjusted from 5264.36 to 5254.46 due to act coeff + --- OH 1.1000E-23 5.5108E-22 -5.0098E+01 | Normal Calc + --- OH- 3.3857E-06 2.3061E-07 -1.3623E-01 | Normal calc: diag adjusted from 590718 to 590708 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-09 5.5000E-09 0.0000E+00 | minor species not considered + --- H2O 0 2.1517E-05 2.1517E-05 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-07 1.1000E-07 0.0000E+00 | minor species not considered + --- Cl- 1 3.7991E-04 5.4424E-03 5.0625E-03 | Normal Major Calc + --- OH 0 1.1000E-23 1.1000E-23 0.0000E+00 | minor species not considered + --- OH- 1 3.3857E-06 3.6163E-06 2.3061E-07 | Normal Major Calc + --- NaCl(S) c 5.0000E+03 5.0000E+03-5.0625E-03 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-2.3061E-07 | + --- H+ c 3.3857E-06 3.6163E-06 2.3061E-07 | + --- Na+ c 3.7991E-04 5.4424E-03 5.0625E-03 | + --- H2 c 1.1000E-08 1.1000E-08 0.0000E+00 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+03 4.999995E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 + --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 + --- H+ 3.385713E-06 3.616326E-06 -1.618412E+01 -1.612857E+01 + --- Na+ 3.799130E-04 5.442406E-03 -1.154397E+02 -1.127880E+02 + --- H2 1.100000E-08 1.100000E-08 -4.233664E+01 -4.233664E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-09 5.500000E-09 -5.198624E+01 -5.198624E+01 1.107715E+02 1.107715E+02 + --- H2O 0 2.151654E-05 2.151654E-05 -1.393025E+02 -1.393025E+02 -1.558698E+01 -1.558697E+01 + --- NaCl 0 1.100000E-07 1.100000E-07 -1.251268E+02 -1.251268E+02 4.938998E+01 4.938998E+01 + --- Cl- 1 3.799130E-04 5.442406E-03 -8.567780E+01 -8.302615E+01 -2.660067E+01 -2.129737E+01 + --- OH 0 1.100000E-23 1.100000E-23 -1.526452E+02 -1.526452E+02 -5.009805E+01 -5.009805E+01 + --- OH- 1 3.385713E-06 3.616326E-06 -1.076676E+02 -1.076121E+02 -1.362250E-01 -2.516515E-02 + --- Norms of Delta G(): 5.503041E+01 5.464437E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0000109E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.9999946E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2121960E+06 + --- subroutine FORCE: End Slope = -0.107818 + --- subroutine FORCE: Beginning Slope = -0.134666 + --- subroutine FORCE produced no adjustments (al = 5.01586) + --- Increment counter increased, step is accepted: 4 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 4, Iterations since last evaluation of optimal basis = 3 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 + --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal calc: diag adjusted from 46475.9 to 46475.9 due to act coeff + --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 + --- Cl- 5.4424E-03 5.8361E-02 -2.1297E+01 | Normal calc: diag adjusted from 367.483 to 364.922 due to act coeff + --- OH 1.1000E-23 5.5108E-22 -5.0098E+01 | Normal Calc + --- OH- 3.6163E-06 4.5503E-08 -2.5165E-02 | Normal calc: diag adjusted from 553047 to 553045 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-09 5.5000E-14-5.4999E-09 | minor species alternative calc + --- H2O 0 2.1517E-05 2.1517E-03 2.1301E-03 | minor species alternative calc + --- NaCl 0 1.1000E-07 1.1000E-12-1.1000E-07 | minor species alternative calc + --- Cl- 1 5.4424E-03 6.3804E-02 5.8361E-02 | Normal Major Calc + --- OH 0 1.1000E-23 1.1000E-21 1.0890E-21 | minor species alternative calc + --- OH- 1 3.6163E-06 3.6618E-06 4.5503E-08 | Normal Major Calc + --- NaCl(S) c 5.0000E+03 4.9999E+03-5.8361E-02 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-2.1302E-03 | + --- H+ c 3.6163E-06 3.6618E-06 4.5503E-08 | + --- Na+ c 5.4424E-03 6.3804E-02 5.8361E-02 | + --- H2 c 1.1000E-08 1.1000E-13-1.1000E-08 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Reduction in step size due to component H2 going negative = 9.900E-01 + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.999995E+03 4.999937E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304523E+01 + --- H2O(L) 2.000000E+03 1.999998E+03 -1.237155E+02 -1.237156E+02 + --- H+ 3.616326E-06 3.661374E-06 -1.612857E+01 -1.614793E+01 + --- Na+ 5.442406E-03 6.322082E-02 -1.127880E+02 -1.103679E+02 + --- H2 1.100000E-08 1.100000E-10 -4.233664E+01 -4.694182E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-09 5.500000E-11 -5.198624E+01 -5.659141E+01 1.107715E+02 9.695610E+01 + --- H2O 0 2.151654E-05 2.130374E-03 -1.393025E+02 -1.347073E+02 -1.558697E+01 -1.099169E+01 + --- NaCl 0 1.100000E-07 1.100000E-09 -1.251268E+02 -1.297320E+02 4.938998E+01 4.478481E+01 + --- Cl- 1 5.442406E-03 6.322082E-02 -8.302615E+01 -8.060601E+01 -2.129737E+01 -1.645709E+01 + --- OH 0 1.100000E-23 1.089121E-21 -1.526452E+02 -1.480500E+02 -5.009805E+01 -4.780535E+01 + --- OH- 1 3.616326E-06 3.661374E-06 -1.076121E+02 -1.076322E+02 -2.516515E-02 -6.453982E-02 + --- Norms of Delta G(): 5.464437E+01 4.844787E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0001243E+03 + --- air = 4.0000021E+03 + --- NaCl(S) = 4.9999368E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2121970E+06 + --- subroutine FORCE: End Slope = -0.97405 + --- subroutine FORCE: Beginning Slope = -1.2634 + --- subroutine FORCE produced no adjustments (al = 4.36628) + --- Increment counter increased, step is accepted: 5 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: O2 + --- Equilibrium check for major species: O2 failed + +============================================================================================================== + Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-11 -5.5000E-11 9.6956E+01 | Delta damped from -5.5e-11 to -5.5e-11 due to O2 going negative + --- H2O 2.1304E-03 2.3416E-02 -1.0992E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff + --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 + --- Cl- 6.3221E-02 5.3188E-01 -1.6457E+01 | Normal calc: diag adjusted from 31.6331 to 30.9413 due to act coeff + --- OH 1.0891E-21 5.2066E-20 -4.7805E+01 | Normal Calc + --- OH- 3.6614E-06 1.1815E-07 -6.4540E-02 | Normal calc: diag adjusted from 546243 to 546242 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Major species changed to minor: O2 + --- O2 0 5.5000E-11 5.5000E-12-4.9500E-11 | initial nonpos moles= 0.000E+00 + --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered + --- Cl- 1 6.3221E-02 5.9510E-01 5.3188E-01 | Normal Major Calc + --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered + --- OH- 1 3.6614E-06 3.7795E-06 1.1815E-07 | Normal Major Calc + --- NaCl(S) c 4.9999E+03 4.9994E+03-5.3188E-01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-1.1805E-07 | + --- H+ c 3.6614E-06 3.7795E-06 1.1815E-07 | + --- Na+ c 6.3221E-02 5.9510E-01 5.3188E-01 | + --- H2 c 1.1000E-10 1.1000E-11-9.9000E-11 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.999937E+03 4.999405E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 + --- H2O(L) 1.999998E+03 1.999998E+03 -1.237156E+02 -1.237161E+02 + --- H+ 3.661374E-06 3.779527E-06 -1.614793E+01 -1.619248E+01 + --- Na+ 6.322082E-02 5.951024E-01 -1.103679E+02 -1.082068E+02 + --- H2 1.100000E-10 1.100000E-11 -4.694182E+01 -4.924440E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-11 5.500000E-12 -5.659141E+01 -5.889399E+01 9.695610E+01 9.004937E+01 + --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.099169E+01 -1.099118E+01 + --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 + --- Cl- 1 6.322082E-02 5.951024E-01 -8.060601E+01 -7.844495E+01 -1.645709E+01 -1.213498E+01 + --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.780535E+01 -4.895613E+01 + --- OH- 1 3.661374E-06 3.779527E-06 -1.076322E+02 -1.076830E+02 -6.453982E-02 -1.593782E-01 + --- Norms of Delta G(): 4.844787E+01 4.615077E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0011881E+03 + --- air = 4.0000021E+03 + --- NaCl(S) = 4.9994049E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2122042E+06 + --- subroutine FORCE: End Slope = -6.45437 + --- subroutine FORCE: Beginning Slope = -8.75322 + --- subroutine FORCE produced no adjustments (al = 3.80765) + --- Increment counter increased, step is accepted: 6 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + +============================================================================================================== + Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-12 0.0000E+00 9.0049E+01 | Skipped: IC = 0 and DG >0: 9.005E+01 + --- H2O 2.1304E-03 2.3415E-02 -1.0991E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff + --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 + --- Cl- 5.9510E-01 3.8152E+00 -1.2135E+01 | Normal calc: diag adjusted from 3.35877 to 3.18073 due to act coeff + --- OH 1.0891E-21 5.3319E-20 -4.8956E+01 | Normal Calc + --- OH- 3.7795E-06 3.0119E-07 -1.5938E-01 | Normal calc: diag adjusted from 529167 to 529167 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered + --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered + --- Cl- 1 5.9510E-01 4.4103E+00 3.8152E+00 | Normal Major Calc + --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered + --- OH- 1 3.7795E-06 4.0807E-06 3.0119E-07 | Normal Major Calc + --- NaCl(S) c 4.9994E+03 4.9956E+03-3.8152E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-3.0119E-07 | + --- H+ c 3.7795E-06 4.0807E-06 3.0119E-07 | + --- Na+ c 5.9510E-01 4.4103E+00 3.8152E+00 | + --- H2 c 1.1000E-11 1.1000E-11 0.0000E+00 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.999405E+03 4.995590E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 + --- H2O(L) 1.999998E+03 1.999998E+03 -1.237161E+02 -1.237196E+02 + --- H+ 3.779527E-06 4.080714E-06 -1.619248E+01 -1.622522E+01 + --- Na+ 5.951024E-01 4.410259E+00 -1.082068E+02 -1.063458E+02 + --- H2 1.100000E-11 1.100000E-11 -4.924440E+01 -4.924440E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.004937E+01 9.005642E+01 + --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.099118E+01 -1.098765E+01 + --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 + --- Cl- 1 5.951024E-01 4.410259E+00 -7.844495E+01 -7.658394E+01 -1.213498E+01 -8.412957E+00 + --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.895613E+01 -4.895261E+01 + --- OH- 1 3.779527E-06 4.080714E-06 -1.076830E+02 -1.077585E+02 -1.593782E-01 -2.641046E-01 + --- Norms of Delta G(): 4.615077E+01 4.601408E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0088184E+03 + --- air = 4.0000021E+03 + --- NaCl(S) = 4.9955897E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2122412E+06 + --- subroutine FORCE: End Slope = -32.0967 + --- subroutine FORCE: Beginning Slope = -46.2968 + --- subroutine FORCE produced no adjustments (al = 3.26032) + --- Increment counter increased, step is accepted: 7 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + +============================================================================================================== + Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-12 0.0000E+00 9.0056E+01 | Skipped: IC = 0 and DG >0: 9.006E+01 + --- H2O 2.1304E-03 2.3408E-02 -1.0988E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff + --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 + --- Cl- 4.4103E+00 2.0273E+01 -8.4130E+00 | Normal calc: diag adjusted from 0.451497 to 0.414982 due to act coeff + --- OH 1.0891E-21 5.3315E-20 -4.8953E+01 | Normal Calc + --- OH- 4.0807E-06 5.3887E-07 -2.6410E-01 | Normal calc: diag adjusted from 490110 to 490110 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered + --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered + --- Cl- 1 4.4103E+00 2.4683E+01 2.0273E+01 | Normal Major Calc + --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered + --- OH- 1 4.0807E-06 4.6196E-06 5.3887E-07 | Normal Major Calc + --- NaCl(S) c 4.9956E+03 4.9753E+03-2.0273E+01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 2.0000E+03-5.3887E-07 | + --- H+ c 4.0807E-06 4.6196E-06 5.3887E-07 | + --- Na+ c 4.4103E+00 2.4683E+01 2.0273E+01 | + --- H2 c 1.1000E-11 1.1000E-11 0.0000E+00 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.995590E+03 4.975317E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 + --- H2O(L) 1.999998E+03 1.999998E+03 -1.237196E+02 -1.237383E+02 + --- H+ 4.080714E-06 4.619582E-06 -1.622522E+01 -1.607646E+01 + --- Na+ 4.410259E+00 2.468334E+01 -1.063458E+02 -1.047605E+02 + --- H2 1.100000E-11 1.100000E-11 -4.924440E+01 -4.924440E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.005642E+01 9.009390E+01 + --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.098765E+01 -1.096891E+01 + --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 + --- Cl- 1 4.410259E+00 2.468334E+01 -7.658394E+01 -7.499863E+01 -8.412957E+00 -5.242338E+00 + --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.895261E+01 -4.893386E+01 + --- OH- 1 4.080714E-06 4.619582E-06 -1.077585E+02 -1.078223E+02 -2.641046E-01 -1.604040E-01 + --- Norms of Delta G(): 4.601408E+01 4.594370E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.0493645E+03 + --- air = 4.0000021E+03 + --- NaCl(S) = 4.9753167E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2123709E+06 + --- subroutine FORCE: End Slope = -106.278 + --- subroutine FORCE: Beginning Slope = -170.557 + --- subroutine FORCE produced no adjustments (al = 2.65341) + --- Increment counter increased, step is accepted: 8 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 8, Iterations since last evaluation of optimal basis = 7 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-12 0.0000E+00 9.0094E+01 | Skipped: IC = 0 and DG >0: 9.009E+01 + --- H2O 2.1304E-03 2.3368E-02 -1.0969E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff + --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 + --- Cl- 2.4683E+01 6.8527E+01 -5.2423E+00 | Normal calc: diag adjusted from 0.0790745 to 0.0765009 due to act coeff + --- OH 1.0891E-21 5.3295E-20 -4.8934E+01 | Normal Calc + --- OH- 4.6196E-06 3.7050E-07 -1.6040E-01 | Normal calc: diag adjusted from 432940 to 432940 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-12 5.5000E-17-5.4999E-12 | minor species alternative calc + --- H2O 0 2.1304E-03 2.1304E-01 2.1091E-01 | minor species alternative calc + --- NaCl 0 1.1000E-09 1.1000E-14-1.1000E-09 | minor species alternative calc + --- Cl- 1 2.4683E+01 9.3210E+01 6.8527E+01 | Normal Major Calc + --- OH 0 1.0891E-21 1.0891E-19 1.0782E-19 | minor species alternative calc + --- OH- 1 4.6196E-06 4.9901E-06 3.7050E-07 | Normal Major Calc + --- NaCl(S) c 4.9753E+03 4.9068E+03-6.8527E+01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 2.0000E+03 1.9998E+03-2.1091E-01 | + --- H+ c 4.6196E-06 4.9901E-06 3.7050E-07 | + --- Na+ c 2.4683E+01 9.3210E+01 6.8527E+01 | + --- H2 c 1.1000E-11 1.1005E-16-1.1000E-11 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Reduction in step size due to component H2 going negative = 9.900E-01 + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.975317E+03 4.907475E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304528E+01 + --- H2O(L) 1.999998E+03 1.999789E+03 -1.237383E+02 -1.238097E+02 + --- H+ 4.619582E-06 4.986380E-06 -1.607646E+01 -1.546622E+01 + --- Na+ 2.468334E+01 9.252527E+01 -1.047605E+02 -1.034034E+02 + --- H2 1.100000E-11 1.100000E-13 -4.924440E+01 -5.384962E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.500000E-12 5.499997E-14 -5.889399E+01 -6.349922E+01 9.009390E+01 7.642096E+01 + --- H2O 0 2.130374E-03 2.109304E-01 -1.347073E+02 -1.301121E+02 -1.096891E+01 -6.302370E+00 + --- NaCl 0 1.100000E-09 1.099999E-11 -1.297320E+02 -1.343372E+02 4.478481E+01 4.017959E+01 + --- Cl- 1 2.468334E+01 9.252527E+01 -7.499863E+01 -7.364151E+01 -5.242338E+00 -2.528085E+00 + --- OH 0 1.089121E-21 1.078349E-19 -1.480500E+02 -1.434548E+02 -4.893386E+01 -4.656994E+01 + --- OH- 1 4.619582E-06 4.986380E-06 -1.078223E+02 -1.078832E+02 -1.604040E-01 4.602517E-01 + --- Norms of Delta G(): 4.594370E+01 4.014483E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.1848396E+03 + --- air = 4.0002109E+03 + --- NaCl(S) = 4.9074747E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2126197E+06 + --- subroutine FORCE: End Slope = -172.826 + --- subroutine FORCE: Beginning Slope = -357.941 + --- subroutine FORCE produced no adjustments (al = 1.93362) + --- Increment counter increased, step is accepted: 9 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: O2 + --- Equilibrium check for major species: O2 failed + +============================================================================================================== + Iteration = 9, Iterations since last evaluation of optimal basis = 8 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-14 -5.5000E-14 7.6421E+01 | Delta damped from -5.5e-14 to -5.5e-14 due to O2 going negative + --- H2O 2.1093E-01 1.3294E+00 -6.3024E+00 | Normal calc: diag adjusted from 4.74069 to 4.74071 due to act coeff + --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 + --- Cl- 9.2525E+01 9.9302E+01 -2.5281E+00 | Normal calc: diag adjusted from 0.0197849 to 0.0254585 due to act coeff + --- OH 1.0783E-19 5.0219E-18 -4.6570E+01 | Normal Calc + --- OH- 4.9864E-06 -1.1475E-06 4.6025E-01 | Normal calc: diag adjusted from 401093 to 401093 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Major species changed to minor: O2 + --- O2 0 5.5000E-14 5.5000E-15-4.9500E-14 | initial nonpos moles= 0.000E+00 + --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered + --- Cl- 1 9.2525E+01 1.9183E+02 9.9302E+01 | Normal Major Calc + --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered + --- OH- 1 4.9864E-06 3.9767E-06-1.0097E-06 | Line Search reduced step size from -1.1475e-06 to -1.00971e-06 + --- NaCl(S) c 4.9075E+03 4.8082E+03-9.9302E+01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9998E+03 1.9998E+03 1.0097E-06 | + --- H+ c 4.9864E-06 3.9767E-06-1.0097E-06 | + --- Na+ c 9.2525E+01 1.9183E+02 9.9302E+01 | + --- H2 c 1.1000E-13 1.1000E-14-9.9000E-14 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.907475E+03 4.808173E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 + --- H2O(L) 1.999789E+03 1.999789E+03 -1.238097E+02 -1.239491E+02 + --- H+ 4.986380E-06 3.976668E-06 -1.546622E+01 -1.475736E+01 + --- Na+ 9.252527E+01 1.918274E+02 -1.034034E+02 -1.024003E+02 + --- H2 1.100000E-13 1.100005E-14 -5.384962E+01 -5.615220E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.499997E-14 5.499997E-15 -6.349922E+01 -6.580180E+01 7.642096E+01 6.979205E+01 + --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.302370E+00 -6.162951E+00 + --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 + --- Cl- 1 9.252527E+01 1.918274E+02 -7.364151E+01 -7.263849E+01 -2.528085E+00 -5.220525E-01 + --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.656994E+01 -4.758181E+01 + --- OH- 1 4.986380E-06 3.976668E-06 -1.078832E+02 -1.081206E+02 4.602517E-01 1.071128E+00 + --- Norms of Delta G(): 4.014483E+01 3.827262E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3834438E+03 + --- air = 4.0002109E+03 + --- NaCl(S) = 4.8081726E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2127647E+06 + --- subroutine FORCE: End Slope = -51.8409 + --- subroutine FORCE: Beginning Slope = -251.044 + --- subroutine FORCE produced no adjustments (al = 1.26024) + --- Increment counter increased, step is accepted: 10 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + +============================================================================================================== + Iteration = 10, Iterations since last evaluation of optimal basis = 9 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-15 0.0000E+00 6.9792E+01 | Skipped: IC = 0 and DG >0: 6.979E+01 + --- H2O 2.1093E-01 1.3000E+00 -6.1630E+00 | Normal calc: diag adjusted from 4.74073 to 4.74081 due to act coeff + --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 + --- Cl- 1.9183E+02 3.0404E+01 -5.2205E-01 | Normal calc: diag adjusted from 0.0087478 to 0.0171708 due to act coeff + --- OH 1.0783E-19 5.1310E-18 -4.7582E+01 | Normal Calc + --- OH- 3.9767E-06 -2.1298E-06 1.0711E+00 | Normal calc: diag adjusted from 502934 to 502934 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered + --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered + --- Cl- 1 1.9183E+02 2.2223E+02 3.0404E+01 | Normal Major Calc + --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered + --- OH- 1 3.9767E-06 2.4894E-06-1.4873E-06 | Line Search reduced step size from -2.12976e-06 to -1.48726e-06 + --- NaCl(S) c 4.8082E+03 4.7778E+03-3.0404E+01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9998E+03 1.9998E+03 1.4873E-06 | + --- H+ c 3.9767E-06 2.4894E-06-1.4873E-06 | + --- Na+ c 1.9183E+02 2.2223E+02 3.0404E+01 | + --- H2 c 1.1000E-14 1.1000E-14 0.0000E+00 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.808173E+03 4.777769E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 + --- H2O(L) 1.999789E+03 1.999789E+03 -1.239491E+02 -1.240016E+02 + --- H+ 3.976668E-06 2.489413E-06 -1.475736E+01 -1.493082E+01 + --- Na+ 1.918274E+02 2.222310E+02 -1.024003E+02 -1.021466E+02 + --- H2 1.100005E-14 1.100005E-14 -5.615220E+01 -5.615220E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.979205E+01 6.989707E+01 + --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.162951E+00 -6.110438E+00 + --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 + --- Cl- 1 1.918274E+02 2.222310E+02 -7.263849E+01 -7.238470E+01 -5.220525E-01 -1.447263E-02 + --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.758181E+01 -4.752930E+01 + --- OH- 1 3.976668E-06 2.489413E-06 -1.081206E+02 -1.085781E+02 1.071128E+00 4.927489E-01 + --- Norms of Delta G(): 3.827262E+01 3.828972E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4442510E+03 + --- air = 4.0002109E+03 + --- NaCl(S) = 4.7777690E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2127728E+06 + --- subroutine FORCE: End Slope = -0.44002 + --- subroutine FORCE: Beginning Slope = -15.8723 + --- subroutine FORCE produced no adjustments (al = 1.02851) + --- Increment counter increased, step is accepted: 11 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + +============================================================================================================== + Iteration = 11, Iterations since last evaluation of optimal basis = 10 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-15 0.0000E+00 6.9897E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 + --- H2O 2.1093E-01 1.2889E+00 -6.1104E+00 | Normal calc: diag adjusted from 4.74074 to 4.74085 due to act coeff + --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 + --- Cl- 2.2223E+02 8.8931E-01 -1.4473E-02 | Normal calc: diag adjusted from 0.00736315 to 0.0162739 due to act coeff + --- OH 1.0783E-19 5.1253E-18 -4.7529E+01 | Normal Calc + --- OH- 2.4894E-06 -6.1333E-07 4.9275E-01 | Normal calc: diag adjusted from 803402 to 803402 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered + --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered + --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered + --- Cl- 1 2.2223E+02 2.2312E+02 8.8931E-01 | Normal Major Calc + --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered + --- OH- 1 2.4894E-06 1.9552E-06-5.3422E-07 | Line Search reduced step size from -6.13328e-07 to -5.34216e-07 + --- NaCl(S) c 4.7778E+03 4.7769E+03-8.8931E-01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9998E+03 1.9998E+03 5.3422E-07 | + --- H+ c 2.4894E-06 1.9552E-06-5.3422E-07 | + --- Na+ c 2.2223E+02 2.2312E+02 8.8931E-01 | + --- H2 c 1.1000E-14 1.1000E-14 0.0000E+00 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.777769E+03 4.776880E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 + --- H2O(L) 1.999789E+03 1.999789E+03 -1.240016E+02 -1.240033E+02 + --- H+ 2.489413E-06 1.955196E-06 -1.493082E+01 -1.516372E+01 + --- Na+ 2.222310E+02 2.231203E+02 -1.021466E+02 -1.021393E+02 + --- H2 1.100005E-14 1.100005E-14 -5.615220E+01 -5.615220E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 + --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.989707E+01 6.990029E+01 + --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.110438E+00 -6.108828E+00 + --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 + --- Cl- 1 2.222310E+02 2.231203E+02 -7.238470E+01 -7.237747E+01 -1.447263E-02 -9.639409E-06 + --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.752930E+01 -4.752768E+01 + --- OH- 1 2.489413E-06 1.955196E-06 -1.085781E+02 -1.088193E+02 4.927489E-01 2.027151E-02 + --- Norms of Delta G(): 3.828972E+01 3.828979E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4460296E+03 + --- air = 4.0002109E+03 + --- NaCl(S) = 4.7768797E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2127728E+06 + --- subroutine FORCE: End Slope = -8.58329e-06 + --- subroutine FORCE: Beginning Slope = -0.012871 + --- subroutine FORCE produced no adjustments (al = 1.00067) + --- Increment counter increased, step is accepted: 12 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 12, Iterations since last evaluation of optimal basis = 11 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.5000E-15 0.0000E+00 6.9900E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 + --- H2O 2.1093E-01 1.2886E+00 -6.1088E+00 | Normal calc: diag adjusted from 4.74074 to 4.74085 due to act coeff + --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 + --- Cl- 2.2312E+02 5.9311E-04 -9.6394E-06 | Normal calc: diag adjusted from 0.00732847 to 0.0162523 due to act coeff + --- OH 1.0783E-19 5.1251E-18 -4.7528E+01 | Normal Calc + --- OH- 1.9552E-06 -1.9817E-08 2.0272E-02 | Normal calc: diag adjusted from 1.02292e+06 to 1.02292e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.5000E-15 5.5000E-20-5.4999E-15 | minor species alternative calc + --- H2O 0 2.1093E-01 2.1093E+01 2.0882E+01 | minor species alternative calc + --- NaCl 0 1.1000E-11 1.1000E-16-1.1000E-11 | minor species alternative calc + --- Cl- 1 2.2312E+02 2.2312E+02 5.9311E-04 | Normal Major Calc + --- OH 0 1.0783E-19 1.0783E-17 1.0676E-17 | minor species alternative calc + --- OH- 1 1.9552E-06 1.9355E-06-1.9717E-08 | Line Search reduced step size from -1.98174e-08 to -1.97168e-08 + --- NaCl(S) c 4.7769E+03 4.7769E+03-5.9311E-04 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9998E+03 1.9789E+03-2.0882E+01 | + --- H+ c 1.9552E-06 1.9355E-06-1.9717E-08 | + --- Na+ c 2.2312E+02 2.2312E+02 5.9311E-04 | + --- H2 c 1.1000E-14 5.5017E-18-1.0995E-14 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Reduction in step size due to component H2 going negative = 9.905E-01 + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.776880E+03 4.776879E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.305043E+01 + --- H2O(L) 1.999789E+03 1.979105E+03 -1.240033E+02 -1.240075E+02 + --- H+ 1.955196E-06 1.935667E-06 -1.516372E+01 -1.514068E+01 + --- Na+ 2.231203E+02 2.231209E+02 -1.021393E+02 -1.021204E+02 + --- H2 1.100005E-14 1.100005E-16 -5.615220E+01 -6.076253E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151130E+02 + --- O2 0 5.499997E-15 5.232974E-17 -6.580180E+01 -7.046190E+01 6.990029E+01 5.602803E+01 + --- H2O 0 2.109304E-01 2.089456E+01 -1.301121E+02 -1.255215E+02 -6.108828E+00 -1.514025E+00 + --- NaCl 0 1.099999E-11 1.046595E-13 -1.343372E+02 -1.389973E+02 4.017959E+01 3.551949E+01 + --- Cl- 1 2.231203E+02 2.231209E+02 -7.237747E+01 -7.235855E+01 -9.639409E-06 3.783238E-02 + --- OH 0 1.078349E-19 1.068202E-17 -1.434548E+02 -1.388643E+02 -4.752768E+01 -4.523805E+01 + --- OH- 1 1.955196E-06 1.935667E-06 -1.088193E+02 -1.088179E+02 2.027151E-02 4.891813E-02 + --- Norms of Delta G(): 3.828979E+01 3.278605E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4253472E+03 + --- air = 4.0208946E+03 + --- NaCl(S) = 4.7768791E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128238E+06 + --- subroutine FORCE: End Slope = -31.3155 + --- subroutine FORCE: Beginning Slope = -126.353 + --- subroutine FORCE produced no adjustments (al = 1.32951) + --- Increment counter increased, step is accepted: 13 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: O2 + --- Noncomponent turned from minor to major: H2O + --- Noncomponent turned from minor to major: OH + --- Equilibrium check for major species: O2 failed + +============================================================================================================== + Iteration = 13, Iterations since last evaluation of optimal basis = 12 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-17 -5.2330E-17 5.6028E+01 | Delta damped from -5.50002e-17 to -5.23297e-17 due to O2 going negative + --- H2O 2.0895E+01 3.1662E+01 -1.5140E+00 | Normal calc: diag adjusted from 0.0477036 to 0.0478187 due to act coeff + --- NaCl 1.0466E-13 0.0000E+00 3.5519E+01 | Skipped: IC = 0 and DG >0: 3.552E+01 + --- Cl- 2.2312E+02 -2.3117E+00 3.7832E-02 | Normal calc: diag adjusted from 0.0073145 to 0.0163659 due to act coeff + --- OH 1.0682E-17 4.7178E-16 -4.5238E+01 | Normal Calc + --- OH- 1.9357E-06 -4.7345E-08 4.8918E-02 | Normal calc: diag adjusted from 1.03324e+06 to 1.03324e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Major species changed to minor: O2 + --- O2 0 5.2330E-17 5.2330E-18-4.7097E-17 | initial nonpos moles= 0.000E+00 + --- H2O 1 2.0895E+01 5.2556E+01 3.1662E+01 | Normal Major Calc + --- NaCl 0 1.0466E-13 1.0466E-13 0.0000E+00 | minor species not considered + --- Cl- 1 2.2312E+02 2.2081E+02-2.3077E+00 | Line Search reduced step size from -2.31166 to -2.30771 + --- OH 1 1.0682E-17 4.8246E-16 4.7178E-16 | Normal Major Calc + --- OH- 1 1.9357E-06 1.8889E-06-4.6763E-08 | Line Search reduced step size from -4.73446e-08 to -4.67632e-08 + --- NaCl(S) c 4.7769E+03 4.7792E+03 2.3077E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9791E+03 1.9474E+03-3.1662E+01 | + --- H+ c 1.9357E-06 1.8889E-06-4.6763E-08 | + --- Na+ c 2.2312E+02 2.2081E+02-2.3077E+00 | + --- H2 c 1.1000E-16 2.5170E-16 1.4170E-16 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.776879E+03 4.779187E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.305043E+01 -2.305828E+01 + --- H2O(L) 1.979105E+03 1.947444E+03 -1.240075E+02 -1.240099E+02 + --- H+ 1.935667E-06 1.888904E-06 -1.514068E+01 -1.513641E+01 + --- Na+ 2.231209E+02 2.208132E+02 -1.021204E+02 -1.021099E+02 + --- H2 1.100005E-16 2.516971E-16 -6.076253E+01 -5.994263E+01 + --- CO2 0.000000E+00 0.000000E+00 -5.151130E+02 -5.151208E+02 + --- O2 0 5.232974E-17 5.232974E-18 -7.046190E+01 -7.277232E+01 5.602803E+01 5.536214E+01 + --- H2O 1 2.089456E+01 5.255637E+01 -1.255215E+02 -1.246070E+02 -1.514025E+00 -5.971005E-01 + --- NaCl 0 1.046595E-13 1.046595E-13 -1.389973E+02 -1.390051E+02 3.551949E+01 3.551165E+01 + --- Cl- 1 2.231209E+02 2.208132E+02 -7.235855E+01 -7.234807E+01 3.783238E-02 5.879878E-02 + --- OH 1 1.068202E-17 4.824624E-16 -1.388643E+02 -1.350618E+02 -4.523805E+01 -4.102323E+01 + --- OH- 1 1.935667E-06 1.888904E-06 -1.088179E+02 -1.088257E+02 4.891813E-02 4.780144E-02 + --- Norms of Delta G(): 3.278605E+01 3.164730E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3890700E+03 + --- air = 4.0525564E+03 + --- NaCl(S) = 4.7791868E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128552E+06 + --- subroutine FORCE: End Slope = -19.041 + --- subroutine FORCE: Beginning Slope = -48.0241 + --- subroutine FORCE produced no adjustments (al = 1.65697) + --- Increment counter increased, step is accepted: 14 + --- Normal element abundance check - passed + --- Get a new basis because OH is larger than comp H2 and share nonzero stoic: 0.5 + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C N Na Cl cn_N Fe E Si Ca + --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + + --- NaCl(S) ( 4.8e+03) remains as component 0 + --- N2 ( 4e+03) remains as component 1 + --- H2O(L) ( 1.9e+03) remains as component 2 + --- Na+ ( 2.2e+02) replaces H+ ( 1.9e-06) as component 3 + --- H+ ( 1.9e-06) remains as component 4 + --- OH ( 4.8e-16) replaces H2 ( 2.5e-16) as component 5 + --- CO2 ( 0) remains as component 6 + --- Total number of components found = 7 (ne = 11) + --- Components: 0 1 2 3 4 5 6 + --- Components Moles: 4.78e+03 4e+03 1.95e+03 221 1.89e-06 4.82e-16 0 + --- NonComponent| Moles | NaCl(S) N2 H2O(L) Na+ H+ OH CO2 + --- 7 O2 | 5.23e-18| -0.00 -0.00 2.00 0.00 -0.00 -4.00 0.00 + --- 8 H2O | 52.6| -0.00 -0.00 -1.00 0.00 -0.00 -0.00 0.00 + --- 9 NaCl | 1.05e-13| -1.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + --- 10 Cl- | 221| -1.00 -0.00 0.00 1.00 -0.00 -0.00 0.00 + --- 11 H2 | 2.52e-16| -0.00 -0.00 -2.00 0.00 -0.00 2.00 0.00 + --- 12 OH- | 1.89e-06| -0.00 -0.00 -1.00 0.00 1.00 -0.00 0.00 + ----------------------------------------------------------------------------- + --- Minor species changed to major: NaCl + --- Element Abundance check passed + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 14, Iterations since last evaluation of optimal basis = 0 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-18 -5.2330E-18 2.1946E+02 | Delta damped from -9.78578e-16 to -5.23297e-18 due to O2 going negative + --- H2O 5.2556E+01 3.1437E+01 -5.9710E-01 | Normal calc: diag adjusted from 0.0188754 to 0.0189939 due to act coeff + --- NaCl 1.0466E-13 -1.0466E-13 3.5512E+01 | Delta damped from -3.71663e-12 to -1.04659e-13 due to NaCl going negative + --- Cl- 2.2081E+02 -3.5419E+00 5.8799E-02 | Normal calc: diag adjusted from 0.00738314 to 0.0166009 due to act coeff + --- H2 2.5170E-16 6.6901E-15 -8.2046E+01 | Normal Calc + --- OH- 1.8889E-06 -4.5146E-08 4.7801E-02 | Normal calc: diag adjusted from 1.05882e+06 to 1.05882e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Major species changed to minor: O2 + --- O2 0 5.2330E-18 5.2330E-19-4.7097E-18 | initial nonpos moles= 0.000E+00 + --- H2O 1 5.2556E+01 8.3993E+01 3.1437E+01 | Normal Major Calc + --- Major species changed to minor: NaCl + --- NaCl 0 1.0466E-13 1.0466E-14-9.4194E-14 | initial nonpos moles= 0.000E+00 + --- Cl- 1 2.2081E+02 2.1728E+02-3.5326E+00 | Line Search reduced step size from -3.54191 to -3.53256 + --- H2 1 2.5170E-16 6.9418E-15 6.6901E-15 | Normal Major Calc + --- OH- 1 1.8889E-06 1.8443E-06-4.4604E-08 | Line Search reduced step size from -4.51462e-08 to -4.46045e-08 + --- NaCl(S) c 4.7792E+03 4.7827E+03 3.5326E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9474E+03 1.9160E+03-3.1437E+01 | + --- Na+ c 2.2081E+02 2.1728E+02-3.5326E+00 | + --- H+ c 1.8889E-06 1.8443E-06-4.4604E-08 | + --- OH c 4.8246E-16 1.3882E-14 1.3399E-14 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.779187E+03 4.782719E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.305828E+01 -2.306601E+01 + --- H2O(L) 1.947444E+03 1.916007E+03 -1.240099E+02 -1.240099E+02 + --- Na+ 2.208132E+02 2.172806E+02 -1.021099E+02 -1.021097E+02 + --- H+ 1.888904E-06 1.844299E-06 -1.513641E+01 -1.514371E+01 + --- OH 4.824624E-16 1.388153E-14 -1.350618E+02 -1.317101E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151208E+02 -5.151286E+02 + --- O2 0 5.232974E-18 5.232974E-19 -7.277232E+01 -7.508264E+01 2.194551E+02 2.037379E+02 + --- H2O 1 5.255637E+01 8.399287E+01 -1.246070E+02 -1.241458E+02 -5.971005E-01 -1.359211E-01 + --- NaCl 0 1.046595E-13 1.046595E-14 -1.390051E+02 -1.413154E+02 3.551165E+01 3.320134E+01 + --- Cl- 1 2.208132E+02 2.172806E+02 -7.234807E+01 -7.234780E+01 5.879878E-02 5.933711E-02 + --- H2 1 2.516971E-16 6.941814E-15 -5.994263E+01 -5.663327E+01 -8.204646E+01 -7.203360E+01 + --- OH- 1 1.888904E-06 1.844299E-06 -1.088257E+02 -1.088333E+02 4.780144E-02 3.295488E-02 + --- Norms of Delta G(): 9.674156E+01 8.925648E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3505683E+03 + --- air = 4.0839929E+03 + --- NaCl(S) = 4.7827194E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128663E+06 + --- subroutine FORCE: End Slope = -4.4825 + --- subroutine FORCE: Beginning Slope = -18.9785 + --- subroutine FORCE produced no adjustments (al = 1.30922) + --- Increment counter increased, step is accepted: 15 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 15, Iterations since last evaluation of optimal basis = 1 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-19 0.0000E+00 2.0374E+02 | Skipped: IC = 0 and DG >0: 2.037E+02 + --- H2O 8.3993E+01 1.1443E+01 -1.3592E-01 | Normal calc: diag adjusted from 0.0117574 to 0.0118779 due to act coeff + --- NaCl 1.0466E-14 0.0000E+00 3.3201E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 + --- Cl- 2.1728E+02 -3.5168E+00 5.9337E-02 | Normal calc: diag adjusted from 0.00750297 to 0.0168724 due to act coeff + --- H2 6.9418E-15 1.6666E-13 -7.2034E+01 | Normal Calc + --- OH- 1.8443E-06 -3.0389E-08 3.2955E-02 | Normal calc: diag adjusted from 1.08442e+06 to 1.08442e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered + --- H2O 1 8.3993E+01 9.5436E+01 1.1443E+01 | Normal Major Calc + --- NaCl 0 1.0466E-14 1.0466E-14 0.0000E+00 | minor species not considered + --- Cl- 1 2.1728E+02 2.1377E+02-3.5074E+00 | Line Search reduced step size from -3.5168 to -3.50744 + --- H2 1 6.9418E-15 1.7361E-13 1.6666E-13 | Normal Major Calc + --- OH- 1 1.8443E-06 1.8142E-06-3.0138E-08 | Line Search reduced step size from -3.03893e-08 to -3.01383e-08 + --- NaCl(S) c 4.7827E+03 4.7862E+03 3.5074E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9160E+03 1.9046E+03-1.1443E+01 | + --- Na+ c 2.1728E+02 2.1377E+02-3.5074E+00 | + --- H+ c 1.8443E-06 1.8142E-06-3.0138E-08 | + --- OH c 1.3882E-14 3.4721E-13 3.3333E-13 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.782719E+03 4.786227E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306601E+01 -2.306880E+01 + --- H2O(L) 1.916007E+03 1.904564E+03 -1.240099E+02 -1.240057E+02 + --- Na+ 2.172806E+02 2.137732E+02 -1.021097E+02 -1.021284E+02 + --- H+ 1.844299E-06 1.814161E-06 -1.514371E+01 -1.517676E+01 + --- OH 1.388153E-14 3.472106E-13 -1.317101E+02 -1.284935E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151286E+02 -5.151314E+02 + --- O2 0 5.232974E-19 5.232974E-19 -7.508264E+01 -7.508543E+01 2.037379E+02 1.908773E+02 + --- H2O 1 8.399287E+01 9.543607E+01 -1.241458E+02 -1.240209E+02 -1.359211E-01 -1.523334E-02 + --- NaCl 0 1.046595E-14 1.046595E-14 -1.413154E+02 -1.413182E+02 3.320134E+01 3.319854E+01 + --- Cl- 1 2.172806E+02 2.137732E+02 -7.234780E+01 -7.236658E+01 5.933711E-02 2.176625E-02 + --- H2 1 6.941814E-15 1.736063E-13 -5.663327E+01 -5.341684E+01 -7.203360E+01 -6.239250E+01 + --- OH- 1 1.844299E-06 1.814161E-06 -1.088333E+02 -1.088448E+02 3.295488E-02 -1.583222E-02 + --- Norms of Delta G(): 8.925648E+01 8.309543E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3321103E+03 + --- air = 4.0954361E+03 + --- NaCl(S) = 4.7862268E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -0.250662 + --- subroutine FORCE: Beginning Slope = -1.76349 + --- subroutine FORCE produced no adjustments (al = 1.16569) + --- Increment counter increased, step is accepted: 16 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 16, Iterations since last evaluation of optimal basis = 2 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-19 0.0000E+00 1.9088E+02 | Skipped: IC = 0 and DG >0: 1.909E+02 + --- H2O 9.5436E+01 1.4579E+00 -1.5233E-02 | Normal calc: diag adjusted from 0.0103303 to 0.0104486 due to act coeff + --- NaCl 1.0466E-14 0.0000E+00 3.3199E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 + --- Cl- 2.1377E+02 -1.2780E+00 2.1766E-02 | Normal calc: diag adjusted from 0.00764053 to 0.0170311 due to act coeff + --- H2 1.7361E-13 3.6106E-12 -6.2393E+01 | Normal Calc + --- OH- 1.8142E-06 1.4361E-08 -1.5832E-02 | Normal calc: diag adjusted from 1.10244e+06 to 1.10244e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered + --- H2O 1 9.5436E+01 9.6894E+01 1.4579E+00 | Normal Major Calc + --- NaCl 0 1.0466E-14 1.0466E-14 0.0000E+00 | minor species not considered + --- Cl- 1 2.1377E+02 2.1250E+02-1.2768E+00 | Line Search reduced step size from -1.27803 to -1.27677 + --- H2 1 1.7361E-13 3.7842E-12 3.6106E-12 | Normal Major Calc + --- OH- 1 1.8142E-06 1.8285E-06 1.4361E-08 | Normal Major Calc + --- NaCl(S) c 4.7862E+03 4.7875E+03 1.2768E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9046E+03 1.9031E+03-1.4579E+00 | + --- Na+ c 2.1377E+02 2.1250E+02-1.2768E+00 | + --- H+ c 1.8142E-06 1.8285E-06 1.4361E-08 | + --- OH c 3.4721E-13 7.5683E-12 7.2211E-12 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.786227E+03 4.787504E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306880E+01 -2.306916E+01 + --- H2O(L) 1.904564E+03 1.903106E+03 -1.240057E+02 -1.240036E+02 + --- Na+ 2.137732E+02 2.124964E+02 -1.021284E+02 -1.021379E+02 + --- H+ 1.814161E-06 1.828522E-06 -1.517676E+01 -1.517948E+01 + --- OH 3.472106E-13 7.568338E-12 -1.284935E+02 -1.254121E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151314E+02 -5.151317E+02 + --- O2 0 5.232974E-19 5.232974E-19 -7.508543E+01 -7.508579E+01 1.908773E+02 1.785554E+02 + --- H2O 1 9.543607E+01 9.689400E+01 -1.240209E+02 -1.240061E+02 -1.523334E-02 -2.554042E-03 + --- NaCl 0 1.046595E-14 1.046595E-14 -1.413182E+02 -1.413186E+02 3.319854E+01 3.319818E+01 + --- Cl- 1 2.137732E+02 2.124964E+02 -7.236658E+01 -7.237608E+01 2.176625E-02 2.777643E-03 + --- H2 1 1.736063E-13 3.784170E-12 -5.341684E+01 -5.033540E+01 -6.239250E+01 -5.315244E+01 + --- OH- 1 1.814161E-06 1.828522E-06 -1.088448E+02 -1.088366E+02 -1.583222E-02 -1.253268E-02 + --- Norms of Delta G(): 8.309543E+01 7.725427E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3280988E+03 + --- air = 4.0968940E+03 + --- NaCl(S) = 4.7875036E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -0.00727002 + --- subroutine FORCE: Beginning Slope = -0.0499996 + --- subroutine FORCE produced no adjustments (al = 1.17014) + --- Increment counter increased, step is accepted: 17 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 17, Iterations since last evaluation of optimal basis = 3 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-19 0.0000E+00 1.7856E+02 | Skipped: IC = 0 and DG >0: 1.786E+02 + --- H2O 9.6894E+01 2.4822E-01 -2.5540E-03 | Normal calc: diag adjusted from 0.0101724 to 0.0102893 due to act coeff + --- NaCl 1.0466E-14 0.0000E+00 3.3198E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 + --- Cl- 2.1250E+02 -1.6269E-01 2.7776E-03 | Normal calc: diag adjusted from 0.00769378 to 0.0170736 due to act coeff + --- H2 3.7842E-12 6.7046E-11 -5.3152E+01 | Normal calc: diag adjusted from 7.92776e+11 to 7.92776e+11 due to act coeff + --- OH- 1.8285E-06 1.1458E-08 -1.2533E-02 | Normal calc: diag adjusted from 1.09378e+06 to 1.09378e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-19 5.2330E-24-5.2329E-19 | minor species alternative calc + --- H2O 1 9.6894E+01 9.7142E+01 2.4822E-01 | Normal Major Calc + --- NaCl 0 1.0466E-14 1.0466E-19-1.0466E-14 | minor species alternative calc + --- Cl- 1 2.1250E+02 2.1233E+02-1.6267E-01 | Line Search reduced step size from -0.162686 to -0.162666 + --- H2 1 3.7842E-12 7.0830E-11 6.7046E-11 | Normal Major Calc + --- OH- 1 1.8285E-06 1.8400E-06 1.1458E-08 | Normal Major Calc + --- NaCl(S) c 4.7875E+03 4.7877E+03 1.6267E-01 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9031E+03 1.9029E+03-2.4822E-01 | + --- Na+ c 2.1250E+02 2.1233E+02-1.6267E-01 | + --- H+ c 1.8285E-06 1.8400E-06 1.1458E-08 | + --- OH c 7.5683E-12 1.4166E-10 1.3409E-10 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787504E+03 4.787666E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306916E+01 -2.306922E+01 + --- H2O(L) 1.903106E+03 1.902858E+03 -1.240036E+02 -1.240033E+02 + --- Na+ 2.124964E+02 2.123337E+02 -1.021379E+02 -1.021391E+02 + --- H+ 1.828522E-06 1.839980E-06 -1.517948E+01 -1.517449E+01 + --- OH 7.568338E-12 1.416602E-10 -1.254121E+02 -1.224827E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151317E+02 -5.151318E+02 + --- O2 0 5.232974E-19 5.232974E-24 -7.508579E+01 -8.659878E+01 1.785554E+02 1.553253E+02 + --- H2O 1 9.689400E+01 9.714222E+01 -1.240061E+02 -1.240036E+02 -2.554042E-03 -3.133586E-04 + --- NaCl 0 1.046595E-14 1.046595E-19 -1.413186E+02 -1.528316E+02 3.319818E+01 2.168520E+01 + --- Cl- 1 2.124964E+02 2.123337E+02 -7.237608E+01 -7.237723E+01 2.777643E-03 4.730203E-04 + --- H2 1 3.784170E-12 7.083011E-11 -5.033540E+01 -4.740601E+01 -5.315244E+01 -4.436476E+01 + --- OH- 1 1.828522E-06 1.839980E-06 -1.088366E+02 -1.088303E+02 -1.253268E-02 -1.475042E-03 + --- Norms of Delta G(): 7.725427E+01 6.653876E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3275252E+03 + --- air = 4.0971422E+03 + --- NaCl(S) = 4.7876663E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -0.00015473 + --- subroutine FORCE: Beginning Slope = -0.0010858 + --- subroutine FORCE produced no adjustments (al = 1.16618) + --- Increment counter increased, step is accepted: 18 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 18, Iterations since last evaluation of optimal basis = 4 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-24 0.0000E+00 1.5533E+02 | Skipped: IC = 0 and DG >0: 1.553E+02 + --- H2O 9.7142E+01 3.0534E-02 -3.1336E-04 | Normal calc: diag adjusted from 0.010146 to 0.0102628 due to act coeff + --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 + --- Cl- 2.1233E+02 -2.7695E-02 4.7302E-04 | Normal calc: diag adjusted from 0.00770057 to 0.0170794 due to act coeff + --- H2 7.0830E-11 1.0475E-09 -4.4365E+01 | Normal calc: diag adjusted from 4.23549e+10 to 4.23549e+10 due to act coeff + --- OH- 1.8400E-06 1.3570E-09 -1.4750E-03 | Normal calc: diag adjusted from 1.08697e+06 to 1.08697e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered + --- H2O 1 9.7142E+01 9.7173E+01 3.0534E-02 | Normal Major Calc + --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered + --- Cl- 1 2.1233E+02 2.1231E+02-2.7695E-02 | Line Search reduced step size from -0.0276953 to -0.0276947 + --- H2 1 7.0830E-11 1.1183E-09 1.0475E-09 | Normal Major Calc + --- OH- 1 1.8400E-06 1.8413E-06 1.3570E-09 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 2.7695E-02 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9029E+03 1.9028E+03-3.0534E-02 | + --- Na+ c 2.1233E+02 2.1231E+02-2.7695E-02 | + --- H+ c 1.8400E-06 1.8413E-06 1.3570E-09 | + --- OH c 1.4166E-10 2.2366E-09 2.0949E-09 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787666E+03 4.787694E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306922E+01 -2.306923E+01 + --- H2O(L) 1.902858E+03 1.902827E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123337E+02 2.123060E+02 -1.021391E+02 -1.021393E+02 + --- H+ 1.839980E-06 1.841337E-06 -1.517449E+01 -1.517398E+01 + --- OH 1.416602E-10 2.236567E-09 -1.224827E+02 -1.197234E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659878E+01 1.553253E+02 1.442884E+02 + --- H2O 1 9.714222E+01 9.717276E+01 -1.240036E+02 -1.240033E+02 -3.133586E-04 -5.282999E-05 + --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168520E+01 2.168519E+01 + --- Cl- 1 2.123337E+02 2.123060E+02 -7.237723E+01 -7.237744E+01 4.730203E-04 5.818765E-05 + --- H2 1 7.083011E-11 1.118284E-09 -4.740601E+01 -4.464675E+01 -4.436476E+01 -3.608707E+01 + --- OH- 1 1.839980E-06 1.841337E-06 -1.088303E+02 -1.088296E+02 -1.475042E-03 -2.738189E-04 + --- Norms of Delta G(): 6.653876E+01 6.136185E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274393E+03 + --- air = 4.0971728E+03 + --- NaCl(S) = 4.7876940E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -3.26238e-06 + --- subroutine FORCE: Beginning Slope = -2.27146e-05 + --- subroutine FORCE produced no adjustments (al = 1.16771) + --- Increment counter increased, step is accepted: 19 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 19, Iterations since last evaluation of optimal basis = 5 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-24 0.0000E+00 1.4429E+02 | Skipped: IC = 0 and DG >0: 1.443E+02 + --- H2O 9.7173E+01 5.1494E-03 -5.2830E-05 | Normal calc: diag adjusted from 0.0101428 to 0.0102595 due to act coeff + --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 + --- Cl- 2.1231E+02 -3.4067E-03 5.8188E-05 | Normal calc: diag adjusted from 0.00770174 to 0.0170804 due to act coeff + --- H2 1.1183E-09 1.3452E-08 -3.6087E+01 | Normal calc: diag adjusted from 2.68268e+09 to 2.68268e+09 due to act coeff + --- OH- 1.8413E-06 2.5210E-10 -2.7382E-04 | Normal calc: diag adjusted from 1.08617e+06 to 1.08617e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered + --- H2O 1 9.7173E+01 9.7178E+01 5.1494E-03 | Normal Major Calc + --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered + --- Cl- 1 2.1231E+02 2.1230E+02-3.4067E-03 | Line Search reduced step size from -0.0034067 to -0.00340669 + --- H2 1 1.1183E-09 1.4570E-08 1.3452E-08 | Normal Major Calc + --- OH- 1 1.8413E-06 1.8416E-06 2.5210E-10 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 3.4067E-03 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-5.1494E-03 | + --- Na+ c 2.1231E+02 2.1230E+02-3.4067E-03 | + --- H+ c 1.8413E-06 1.8416E-06 2.5210E-10 | + --- OH c 2.2366E-09 2.9140E-08 2.6904E-08 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787694E+03 4.787697E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902827E+03 1.902822E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123060E+02 2.123026E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841337E-06 1.841589E-06 -1.517398E+01 -1.517387E+01 + --- OH 2.236567E-09 2.914029E-08 -1.197234E+02 -1.171562E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659879E+01 1.442884E+02 1.340197E+02 + --- H2O 1 9.717276E+01 9.717791E+01 -1.240033E+02 -1.240033E+02 -5.282999E-05 -6.493608E-06 + --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168519E+01 2.168519E+01 + --- Cl- 1 2.123060E+02 2.123026E+02 -7.237744E+01 -7.237746E+01 5.818765E-05 9.813241E-06 + --- H2 1 1.118284E-09 1.457015E-08 -4.464675E+01 -4.207957E+01 -3.608707E+01 -2.838555E+01 + --- OH- 1 1.841337E-06 1.841589E-06 -1.088296E+02 -1.088294E+02 -2.738189E-04 -3.021470E-05 + --- Norms of Delta G(): 6.136185E+01 5.662341E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274274E+03 + --- air = 4.0971779E+03 + --- NaCl(S) = 4.7876974E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -4.48707e-07 + --- subroutine FORCE: Beginning Slope = -9.55707e-07 + --- subroutine FORCE produced no adjustments (al = 1.88502) + --- Increment counter increased, step is accepted: 20 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 20, Iterations since last evaluation of optimal basis = 6 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-24 0.0000E+00 1.3402E+02 | Skipped: IC = 0 and DG >0: 1.340E+02 + --- H2O 9.7178E+01 6.3297E-04 -6.4936E-06 | Normal calc: diag adjusted from 0.0101422 to 0.010259 due to act coeff + --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 + --- Cl- 2.1230E+02 -5.7453E-04 9.8132E-06 | Normal calc: diag adjusted from 0.00770188 to 0.0170805 due to act coeff + --- H2 1.4570E-08 1.3786E-07 -2.8386E+01 | Normal calc: diag adjusted from 2.059e+08 to 2.059e+08 due to act coeff + --- OH- 1.8416E-06 2.7822E-11 -3.0215E-05 | Normal calc: diag adjusted from 1.08602e+06 to 1.08602e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered + --- H2O 1 9.7178E+01 9.7179E+01 6.3297E-04 | Normal Major Calc + --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-5.7453E-04 | Line Search reduced step size from -0.00057453 to -0.00057453 + --- H2 1 1.4570E-08 1.5243E-07 1.3786E-07 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 2.7822E-11 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 5.7453E-04 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-6.3325E-04 | + --- Na+ c 2.1230E+02 2.1230E+02-5.7453E-04 | + --- H+ c 1.8416E-06 1.8416E-06 2.7822E-11 | + --- OH c 2.9140E-08 3.0486E-07 2.7572E-07 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787697E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902822E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123026E+02 2.123021E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841589E-06 1.841617E-06 -1.517387E+01 -1.517386E+01 + --- OH 2.914029E-08 3.048613E-07 -1.171562E+02 -1.148085E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-24 5.232974E-24 -8.659879E+01 -8.659879E+01 1.340197E+02 1.246287E+02 + --- H2O 1 9.717791E+01 9.717854E+01 -1.240033E+02 -1.240033E+02 -6.493608E-06 -1.094950E-06 + --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168519E+01 2.168519E+01 + --- Cl- 1 2.123026E+02 2.123021E+02 -7.237746E+01 -7.237746E+01 9.813241E-06 1.206781E-06 + --- H2 1 1.457015E-08 1.524307E-07 -4.207957E+01 -3.973183E+01 -2.838555E+01 -2.134235E+01 + --- OH- 1 1.841589E-06 1.841617E-06 -1.088294E+02 -1.088294E+02 -3.021470E-05 -5.669818E-06 + --- Norms of Delta G(): 5.662341E+01 5.237376E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274256E+03 + --- air = 4.0971785E+03 + --- NaCl(S) = 4.7876979E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -2.94365e-06 + --- subroutine FORCE: Beginning Slope = -3.923e-06 + --- subroutine FORCE produced no adjustments (al = 4.00575) + --- Increment counter increased, step is accepted: 21 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 21, Iterations since last evaluation of optimal basis = 7 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-24 0.0000E+00 1.2463E+02 | Skipped: IC = 0 and DG >0: 1.246E+02 + --- H2O 9.7179E+01 1.0673E-04 -1.0950E-06 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 + --- Cl- 2.1230E+02 -7.0653E-05 1.2068E-06 | Normal calc: diag adjusted from 0.0077019 to 0.0170805 due to act coeff + --- H2 1.5243E-07 1.0844E-06 -2.1342E+01 | Normal calc: diag adjusted from 1.96811e+07 to 1.96811e+07 due to act coeff + --- OH- 1.8416E-06 5.2208E-12 -5.6698E-06 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-24 5.2330E-29-5.2329E-24 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 1.0673E-04 | Normal Major Calc + --- NaCl 0 1.0466E-19 1.0466E-24-1.0466E-19 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02-7.0653E-05 | Line Search reduced step size from -7.06526e-05 to -7.06526e-05 + --- H2 1 1.5243E-07 1.2368E-06 1.0844E-06 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 5.2208E-12 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 7.0653E-05 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0890E-04 | + --- Na+ c 2.1230E+02 2.1230E+02-7.0653E-05 | + --- H+ c 1.8416E-06 1.8416E-06 5.2208E-12 | + --- OH c 3.0486E-07 2.4737E-06 2.1688E-06 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123021E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841617E-06 1.841622E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.048613E-07 2.473680E-06 -1.148085E+02 -1.127149E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-24 5.232974E-29 -8.659879E+01 -9.811171E+01 1.246287E+02 1.047414E+02 + --- H2O 1 9.717854E+01 9.717865E+01 -1.240033E+02 -1.240033E+02 -1.094950E-06 -1.349767E-07 + --- NaCl 0 1.046595E-19 1.046595E-24 -1.528316E+02 -1.643445E+02 2.168519E+01 1.017226E+01 + --- Cl- 1 2.123021E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 1.206781E-06 2.075330E-07 + --- H2 1 1.524307E-07 1.236840E-06 -3.973183E+01 -3.763823E+01 -2.134235E+01 -1.506153E+01 + --- OH- 1 1.841617E-06 1.841622E-06 -1.088294E+02 -1.088294E+02 -5.669818E-06 -6.210871E-07 + --- Norms of Delta G(): 5.237376E+01 4.339947E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274253E+03 + --- air = 4.0971786E+03 + --- NaCl(S) = 4.7876980E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -1.63329e-05 + --- subroutine FORCE: Beginning Slope = -2.3144e-05 + --- subroutine FORCE produced no adjustments (al = 3.39797) + --- Increment counter increased, step is accepted: 22 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 22, Iterations since last evaluation of optimal basis = 8 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-29 0.0000E+00 1.0474E+02 | Skipped: IC = 0 and DG >0: 1.047E+02 + --- H2O 9.7179E+01 1.3157E-05 -1.3498E-07 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 + --- Cl- 2.1230E+02 -1.2150E-05 2.0753E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 1.2368E-06 6.2096E-06 -1.5062E+01 | Normal calc: diag adjusted from 2.42554e+06 to 2.42554e+06 due to act coeff + --- OH- 1.8416E-06 5.7190E-13 -6.2109E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered + --- H2O 1 9.7179E+01 9.7179E+01 1.3157E-05 | Normal Major Calc + --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-1.2150E-05 | Normal Major Calc + --- H2 1 1.2368E-06 7.4464E-06 6.2096E-06 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 5.7190E-13 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 1.2150E-05 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-2.5576E-05 | + --- Na+ c 2.1230E+02 2.1230E+02-1.2150E-05 | + --- H+ c 1.8416E-06 1.8416E-06 5.7190E-13 | + --- OH c 2.4737E-06 1.4893E-05 1.2419E-05 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841622E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 2.473680E-06 1.489282E-05 -1.127149E+02 -1.109197E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 1.047414E+02 9.756071E+01 + --- H2O 1 9.717865E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.349767E-07 -2.506104E-08 + --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 + --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 2.075330E-07 4.874079E-08 + --- H2 1 1.236840E-06 7.446409E-06 -3.763823E+01 -3.584306E+01 -1.506153E+01 -9.676016E+00 + --- OH- 1 1.841622E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -6.210871E-07 -9.000382E-08 + --- Norms of Delta G(): 4.339947E+01 4.023927E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274253E+03 + --- air = 4.0971787E+03 + --- NaCl(S) = 4.7876980E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -6.00839e-05 + --- subroutine FORCE: Beginning Slope = -9.35256e-05 + --- subroutine FORCE produced no adjustments (al = 2.79667) + --- Increment counter increased, step is accepted: 23 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 23, Iterations since last evaluation of optimal basis = 9 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-29 0.0000E+00 9.7561E+01 | Skipped: IC = 0 and DG >0: 9.756E+01 + --- H2O 9.7179E+01 2.4429E-06 -2.5061E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 + --- Cl- 2.1230E+02 -2.8536E-06 4.8741E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 7.4464E-06 2.4017E-05 -9.6760E+00 | Normal calc: diag adjusted from 402879 to 402879 due to act coeff + --- OH- 1.8416E-06 8.2877E-14 -9.0004E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered + --- H2O 1 9.7179E+01 9.7179E+01 2.4429E-06 | Line Search reduced step size from 2.44286e-06 to 2.44286e-06 + --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-2.8536E-06 | Line Search reduced step size from -2.85359e-06 to -2.85359e-06 + --- H2 1 7.4464E-06 3.1464E-05 2.4017E-05 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 8.2877E-14 | Line Search reduced step size from 8.28765e-14 to 8.28765e-14 + --- NaCl(S) c 4.7877E+03 4.7877E+03 2.8536E-06 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-5.0477E-05 | + --- Na+ c 2.1230E+02 2.1230E+02-2.8536E-06 | + --- H+ c 1.8416E-06 1.8416E-06 8.2877E-14 | + --- OH c 1.4893E-05 6.2927E-05 4.8034E-05 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 1.489282E-05 6.292720E-05 -1.109197E+02 -1.094786E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.756071E+01 9.179631E+01 + --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -2.506104E-08 -1.281052E-08 + --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 + --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 4.874079E-08 9.619492E-08 + --- H2 1 7.446409E-06 3.146360E-05 -3.584306E+01 -3.440196E+01 -9.676016E+00 -5.352717E+00 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -9.000382E-08 8.798590E-08 + --- Norms of Delta G(): 4.023927E+01 3.776835E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274252E+03 + --- air = 4.0971788E+03 + --- NaCl(S) = 4.7876980E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -0.000128557 + --- subroutine FORCE: Beginning Slope = -0.000232391 + --- subroutine FORCE produced no adjustments (al = 2.23811) + --- Increment counter increased, step is accepted: 24 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 24, Iterations since last evaluation of optimal basis = 10 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-29 0.0000E+00 9.1796E+01 | Skipped: IC = 0 and DG >0: 9.180E+01 + --- H2O 9.7179E+01 1.2487E-06 -1.2811E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 + --- Cl- 2.1230E+02 -5.6319E-06 9.6195E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 3.1464E-05 5.6139E-05 -5.3527E+00 | Normal calc: diag adjusted from 95348.3 to 95348.3 due to act coeff + --- OH- 1.8416E-06 -8.1018E-14 8.7986E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered + --- H2O 1 9.7179E+01 9.7179E+01 1.2487E-06 | Line Search reduced step size from 1.24872e-06 to 1.24872e-06 + --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-5.6319E-06 | Normal Major Calc + --- H2 1 3.1464E-05 8.7602E-05 5.6139E-05 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06-8.1018E-14 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 5.6319E-06 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.1353E-04 | + --- Na+ c 2.1230E+02 2.1230E+02-5.6319E-06 | + --- H+ c 1.8416E-06 1.8416E-06-8.1018E-14 | + --- OH c 6.2927E-05 1.7520E-04 1.1228E-04 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 6.292720E-05 1.752044E-04 -1.094786E+02 -1.084547E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.179631E+01 8.770041E+01 + --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.281052E-08 -2.796517E-08 + --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 + --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 9.619492E-08 2.163473E-07 + --- H2 1 3.146360E-05 8.760219E-05 -3.440196E+01 -3.337798E+01 -5.352717E+00 -2.280794E+00 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 8.798590E-08 2.077673E-07 + --- Norms of Delta G(): 3.776835E+01 3.605560E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274251E+03 + --- air = 4.0971789E+03 + --- NaCl(S) = 4.7876980E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -0.000128041 + --- subroutine FORCE: Beginning Slope = -0.000300494 + --- subroutine FORCE produced no adjustments (al = 1.74246) + --- Increment counter increased, step is accepted: 25 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 25, Iterations since last evaluation of optimal basis = 11 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-29 0.0000E+00 8.7700E+01 | Skipped: IC = 0 and DG >0: 8.770E+01 + --- H2O 9.7179E+01 2.7259E-06 -2.7965E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 + --- Cl- 2.1230E+02 -1.2666E-05 2.1635E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 8.7602E-05 6.6601E-05 -2.2808E+00 | Normal calc: diag adjusted from 34245.7 to 34245.7 due to act coeff + --- OH- 1.8416E-06 -1.9131E-13 2.0777E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-29 5.2330E-34-5.2329E-29 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 2.7259E-06 | Line Search reduced step size from 2.72595e-06 to 2.72595e-06 + --- NaCl 0 1.0466E-24 1.0466E-29-1.0466E-24 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02-1.2666E-05 | Line Search reduced step size from -1.26663e-05 to -1.26663e-05 + --- H2 1 8.7602E-05 1.5420E-04 6.6601E-05 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06-1.9131E-13 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 1.2666E-05 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.3593E-04 | + --- Na+ c 2.1230E+02 2.1230E+02-1.2666E-05 | + --- H+ c 1.8416E-06 1.8416E-06-1.9131E-13 | + --- OH c 1.7520E-04 3.0841E-04 1.3320E-04 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 1.752044E-04 3.084060E-04 -1.084547E+02 -1.078892E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-29 5.232974E-34 -9.811171E+01 -1.096246E+02 8.770041E+01 7.392563E+01 + --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -2.796517E-08 -4.458235E-08 + --- NaCl 0 1.046595E-24 1.046595E-29 -1.643445E+02 -1.758574E+02 1.017226E+01 -1.340662E+00 + --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 2.163473E-07 2.590385E-07 + --- H2 1 8.760219E-05 1.542030E-04 -3.337798E+01 -3.281252E+01 -2.280794E+00 -5.844014E-01 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 2.077673E-07 1.742943E-07 + --- Norms of Delta G(): 3.605560E+01 3.018592E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274249E+03 + --- air = 4.0971791E+03 + --- NaCl(S) = 4.7876980E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -3.89216e-05 + --- subroutine FORCE: Beginning Slope = -0.000151903 + --- subroutine FORCE produced no adjustments (al = 1.3445) + --- Increment counter increased, step is accepted: 26 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 26, Iterations since last evaluation of optimal basis = 12 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-34 0.0000E+00 7.3926E+01 | Skipped: IC = 0 and DG >0: 7.393E+01 + --- H2O 9.7179E+01 4.3457E-06 -4.4582E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc + --- Cl- 2.1230E+02 -1.5166E-05 2.5904E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 1.5420E-04 3.0039E-05 -5.8440E-01 | Normal calc: diag adjusted from 19454.9 to 19454.9 due to act coeff + --- OH- 1.8416E-06 -1.6049E-13 1.7429E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered + --- H2O 1 9.7179E+01 9.7179E+01 4.3457E-06 | Line Search reduced step size from 4.34573e-06 to 4.34573e-06 + --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-1.5166E-05 | Normal Major Calc + --- H2 1 1.5420E-04 1.8424E-04 3.0039E-05 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06-1.6049E-13 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 1.5166E-05 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-6.4423E-05 | + --- Na+ c 2.1230E+02 2.1230E+02-1.5166E-05 | + --- H+ c 1.8416E-06 1.8416E-06-1.6049E-13 | + --- OH c 3.0841E-04 3.6848E-04 6.0078E-05 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123020E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.084060E-04 3.684837E-04 -1.078892E+02 -1.077112E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.392563E+01 7.321371E+01 + --- H2O 1 9.717866E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -4.458235E-08 -3.812229E-08 + --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 + --- Cl- 1 2.123020E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 2.590385E-07 1.227722E-07 + --- H2 1 1.542030E-04 1.842418E-04 -3.281252E+01 -3.263454E+01 -5.844014E-01 -5.046387E-02 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 1.742943E-07 -3.259136E-08 + --- Norms of Delta G(): 3.018592E+01 2.989439E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -1.51588e-06 + --- subroutine FORCE: Beginning Slope = -1.75547e-05 + --- subroutine FORCE produced no adjustments (al = 1.09451) + --- Increment counter increased, step is accepted: 27 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 27, Iterations since last evaluation of optimal basis = 13 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-34 0.0000E+00 7.3214E+01 | Skipped: IC = 0 and DG >0: 7.321E+01 + --- H2O 9.7179E+01 3.7160E-06 -3.8122E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc + --- Cl- 2.1230E+02 -7.1879E-06 1.2277E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 1.8424E-04 3.0992E-06 -5.0464E-02 | Normal calc: diag adjusted from 16282.9 to 16282.9 due to act coeff + --- OH- 1.8416E-06 3.0010E-14 -3.2591E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered + --- H2O 1 9.7179E+01 9.7179E+01 3.7160E-06 | Normal Major Calc + --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-7.1879E-06 | Line Search reduced step size from -7.18786e-06 to -7.18786e-06 + --- H2 1 1.8424E-04 1.8734E-04 3.0992E-06 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 3.0010E-14 | Line Search reduced step size from 3.00105e-14 to 3.00105e-14 + --- NaCl(S) c 4.7877E+03 4.7877E+03 7.1879E-06 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-9.9144E-06 | + --- Na+ c 2.1230E+02 2.1230E+02-7.1879E-06 | + --- H+ c 1.8416E-06 1.8416E-06 3.0010E-14 | + --- OH c 3.6848E-04 3.7468E-04 6.1984E-06 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.684837E-04 3.746821E-04 -1.077112E+02 -1.076945E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.321371E+01 7.314699E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.812229E-08 -1.464930E-08 + --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.227722E-07 1.889396E-08 + --- H2 1 1.842418E-04 1.873410E-04 -3.263454E+01 -3.261786E+01 -5.046387E-02 -4.197619E-04 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -3.259136E-08 -6.604349E-08 + --- Norms of Delta G(): 2.989439E+01 2.986715E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -1.30111e-09 + --- subroutine FORCE: Beginning Slope = -1.56398e-07 + --- subroutine FORCE produced no adjustments (al = 1.00839) + --- Increment counter increased, step is accepted: 28 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2O failed + +============================================================================================================== + Iteration = 28, Iterations since last evaluation of optimal basis = 14 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-34 0.0000E+00 7.3147E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 + --- H2O 9.7179E+01 1.4280E-06 -1.4649E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc + --- Cl- 2.1230E+02 -1.1062E-06 1.8894E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 1.8734E-04 2.6213E-08 -4.1976E-04 | Normal calc: diag adjusted from 16013.6 to 16013.6 due to act coeff + --- OH- 1.8416E-06 6.0814E-14 -6.6043E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered + --- H2O 1 9.7179E+01 9.7179E+01 1.4280E-06 | Normal Major Calc + --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E+02 2.1230E+02-1.1062E-06 | Normal Major Calc + --- H2 1 1.8734E-04 1.8737E-04 2.6213E-08 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 6.0814E-14 | Line Search reduced step size from 6.08136e-14 to 6.08136e-14 + --- NaCl(S) c 4.7877E+03 4.7877E+03 1.1062E-06 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.4804E-06 | + --- Na+ c 2.1230E+02 2.1230E+02-1.1062E-06 | + --- H+ c 1.8416E-06 1.8416E-06 6.0814E-14 | + --- OH c 3.7468E-04 3.7473E-04 5.2426E-08 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for components and majors using tentative solution + --- Subroutine vcs_deltag called for major noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution + *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.746821E-04 3.747345E-04 -1.076945E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.314699E+01 7.314643E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -1.464930E-08 -2.116096E-09 + --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.889396E-08 2.821210E-09 + --- H2 1 1.873410E-04 1.873672E-04 -3.261786E+01 -3.261772E+01 -4.197619E-04 -3.401837E-08 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -6.604349E-08 -1.027508E-08 + --- Norms of Delta G(): 2.986715E+01 2.986692E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -7.03416e-15 + --- subroutine FORCE: Beginning Slope = -1.1045e-11 + --- subroutine FORCE produced no adjustments (al = 1.00064) + --- Increment counter increased, step is accepted: 29 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2 failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 29, Iterations since last evaluation of optimal basis = 15 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species Moles Rxn_Adjustment DeltaG | Comment + --- O2 5.2330E-34 0.0000E+00 7.3146E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 + --- H2O 9.7179E+01 2.0627E-07 -2.1161E-09 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff + --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc + --- Cl- 2.1230E+02 -1.6517E-07 2.8212E-09 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- H2 1.8737E-04 2.1246E-12 -3.4018E-08 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff + --- OH- 1.8416E-06 9.4614E-15 -1.0275E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-34 5.2330E-39-5.2329E-34 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 2.0627E-07 | Line Search reduced step size from 2.0627e-07 to 2.06268e-07 + --- NaCl 0 1.0466E-29 3.9996E-29 2.9530E-29 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02-1.6517E-07 | Line Search reduced step size from -1.65171e-07 to -1.65171e-07 + --- H2 1 1.8737E-04 1.8737E-04 2.1246E-12 | Line Search reduced step size from 2.12464e-12 to 2.12464e-12 + --- OH- 1 1.8416E-06 1.8416E-06 9.4614E-15 | Line Search reduced step size from 9.46141e-15 to 9.4614e-15 + --- NaCl(S) c 4.7877E+03 4.7877E+03 1.6517E-07 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-2.0627E-07 | + --- Na+ c 2.1230E+02 2.1230E+02-1.6517E-07 | + --- H+ c 1.8416E-06 1.8416E-06 9.4614E-15 | + --- OH c 3.7473E-04 3.7473E-04 4.2493E-12 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-34 5.232974E-39 -1.096246E+02 -1.211376E+02 7.314643E+01 6.163350E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -2.116096E-09 -3.147704E-10 + --- NaCl 0 1.046595E-29 3.999640E-29 -1.758574E+02 -1.745168E+02 -1.340662E+00 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 2.821210E-09 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -3.401837E-08 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.027508E-08 -1.570516E-09 + --- Norms of Delta G(): 2.986692E+01 2.516177E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -1.29856e-16 + --- subroutine FORCE: Beginning Slope = -9.02532e-16 + --- subroutine FORCE produced no adjustments (al = 1.16806) + --- Increment counter increased, step is accepted: 30 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 30, Iterations since last evaluation of optimal basis = 16 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-39 5.2330E-44-5.2329E-39 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-38 | + --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | + --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- OH c 3.7473E-04 3.7473E-04 2.0932E-38 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-39 5.232974E-44 -1.211376E+02 -1.326505E+02 6.163350E+01 5.012058E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 + --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- Norms of Delta G(): 2.516177E+01 2.046164E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -2.62277e-37 + --- subroutine FORCE: Beginning Slope = -3.22523e-37 + --- subroutine FORCE produced no adjustments (al = 5.35342) + --- Increment counter increased, step is accepted: 31 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 31, Iterations since last evaluation of optimal basis = 17 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-44 5.2330E-49-5.2329E-44 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-43 | + --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | + --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- OH c 3.7473E-04 3.7473E-04 2.0932E-43 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-44 5.232974E-49 -1.326505E+02 -1.441634E+02 5.012058E+01 3.860765E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 + --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- Norms of Delta G(): 2.046164E+01 1.576151E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -2.02031e-42 + --- subroutine FORCE: Beginning Slope = -2.62277e-42 + --- subroutine FORCE produced no adjustments (al = 4.35342) + --- Increment counter increased, step is accepted: 32 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 32, Iterations since last evaluation of optimal basis = 18 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-49 5.2330E-54-5.2329E-49 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-48 | + --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | + --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- OH c 3.7473E-04 3.7473E-04 2.0932E-48 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-49 5.232974E-54 -1.441634E+02 -1.556763E+02 3.860765E+01 2.709473E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 + --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- Norms of Delta G(): 1.576151E+01 1.106138E+01 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -1.41785e-47 + --- subroutine FORCE: Beginning Slope = -2.02031e-47 + --- subroutine FORCE produced no adjustments (al = 3.35342) + --- Increment counter increased, step is accepted: 33 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 33, Iterations since last evaluation of optimal basis = 19 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-54 5.2330E-59-5.2329E-54 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-53 | + --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | + --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- OH c 3.7473E-04 3.7473E-04 2.0932E-53 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-54 5.232974E-59 -1.556763E+02 -1.671893E+02 2.709473E+01 1.558180E+01 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 + --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- Norms of Delta G(): 1.106138E+01 6.361244E+00 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -8.15383e-53 + --- subroutine FORCE: Beginning Slope = -1.41785e-52 + --- subroutine FORCE produced no adjustments (al = 2.35342) + --- Increment counter increased, step is accepted: 34 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 34, Iterations since last evaluation of optimal basis = 20 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-59 5.2330E-64-5.2329E-59 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-58 | + --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | + --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- OH c 3.7473E-04 3.7473E-04 2.0932E-58 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-59 5.232974E-64 -1.671893E+02 -1.787022E+02 1.558180E+01 4.068877E+00 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 + --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- Norms of Delta G(): 6.361244E+00 1.661112E+00 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = -2.12921e-58 + --- subroutine FORCE: Beginning Slope = -8.15383e-58 + --- subroutine FORCE produced no adjustments (al = 1.35342) + --- Increment counter increased, step is accepted: 35 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 35, Iterations since last evaluation of optimal basis = 21 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- O2 0 5.2330E-64 8.9466E-66-5.1435E-64 | minor species alternative calc + --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc + --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | + --- H2O(L) c 1.9028E+03 1.9028E+03-1.0287E-63 | + --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | + --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- OH c 3.7473E-04 3.7473E-04 2.0574E-63 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors using tentative solution + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 + --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 + --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 + --- O2 0 5.232974E-64 8.946596E-66 -1.787022E+02 -1.827711E+02 4.068877E+00 0.000000E+00 + --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 + --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 + --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 + --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- Norms of Delta G(): 1.661112E+00 7.306075E-10 + --- Phase_Name Moles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876981E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 + --- subroutine FORCE: End Slope = 2.14217e-77 + --- subroutine FORCE: Beginning Slope = -2.09283e-63 + --- subroutine FORCE produced no adjustments (al = 1) + --- Increment counter increased, step is accepted: 36 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: CONVERGENCE achieved + --- Subroutine vcs_deltag called for all noncomponents + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: CONVERGENCE achieved + --- Check the Full Element Abundances: passed + --- Start rechecking deleted species in multispec phases + + + + +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + 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 1.75000E+00 +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + +TCounters: Num_Calls Total_Its Total_Time (seconds) + vcs_basopt: 3 3 0.00000E+00 + vcs_TP: 1 36 1.75000E+00 + vcs_inest: 0 0.00000E+00 + vcs_TotalTime: 1.77000E+00 + + Results from vcs: + +Temperature = 298.15 Kelvin +Pressure = 101325 Pa + +------------------------------------------------------------- + Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol) +------------------------------------------------------------- +H2O(L) 1.903e+00 8.176e-01 -3.074e+08 +Cl- 2.123e-01 9.122e-02 -1.794e+08 +H+ 1.842e-09 7.913e-10 -3.762e+07 +Na+ 2.123e-01 9.122e-02 -2.532e+08 +OH- 1.842e-09 7.913e-10 -2.698e+08 +O2 8.947e-69 2.184e-69 -4.531e+08 +H2 1.874e-07 4.573e-08 -8.086e+07 +CO2 0.000e+00 0.000e+00 -1.000e+300 +H2O 9.718e-02 2.372e-02 -3.074e+08 +NaCl 4.000e-32 9.762e-33 -4.326e+08 +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 +*************** NaCl_electrolyte ***************** +Moles: 2.32742 + + NaCl_electrolyte: + + temperature 298.15 K + pressure 101325 Pa + density 1216.41 kg/m^3 + mean mol. weight 20.0596 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -1.35106e+07 -2.71e+08 J + internal energy -1.35107e+07 -2.71e+08 J + entropy 3304.61 6.629e+04 J/K + Gibbs function -1.44958e+07 -2.908e+08 J + heat capacity c_p 3053.16 6.125e+04 J/K + heat capacity c_v + + 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 + +*************** air ***************** +Moles: 4.09718 + + air: + + temperature 298.15 K + pressure 101325 Pa + density 1.13533 kg/m^3 + mean mol. weight 27.7763 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -206497 -5.736e+06 J + internal energy -295744 -8.215e+06 J + entropy 6929.48 1.925e+05 J/K + Gibbs function -2.27252e+06 -6.312e+07 J + heat capacity c_p 1052.34 2.923e+04 J/K + heat capacity c_v 753.001 2.092e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + O2 2.1836e-69 2.51554e-69 -182.771 + H2 4.57308e-08 3.31893e-09 -32.6177 + CO2 0 0 + H2O 0.0237184 0.0153834 -124.003 + NaCl 9.76193e-33 2.05395e-32 -174.517 + N2 0.976281 0.984617 -23.0692 + OH 9.14616e-08 5.60016e-08 -107.694 + +*************** NaCl(S) ***************** +Moles: 4.7877 + + NaCl(S): + + temperature 298.15 K + pressure 101325 Pa + density 2165 kg/m^3 + mean mol. weight 58.4425 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -7.03462e+06 -4.111e+08 J + internal energy -7.03467e+06 -4.111e+08 J + entropy 1233.85 7.211e+04 J/K + Gibbs function -7.4025e+06 -4.326e+08 J + heat capacity c_p 864.119 5.05e+04 J/K + heat capacity c_v 864.119 5.05e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + NaCl(S) 1 1 -174.517 + +NUMBER OF SUCCESSES = 1 +NUMBER OF FAILURES = 0 diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt new file mode 100644 index 000000000..7b89012c2 --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -0,0 +1,169 @@ + +================================================================================ +==================== VCS_PROB: PROBLEM STATEMENT =============================== +================================================================================ + + Solve a constant T, P problem: + T = 298.15 K + Pres = 0.999951 atm + + Phase IDs of species + species phaseID phaseName Initial_Estimated_Moles Species_Type + H2O(L) 0 NaCl_electrolyte 2 Mol_Num + Cl- 0 NaCl_electrolyte 0 Mol_Num + H+ 0 NaCl_electrolyte 0 Mol_Num + Na+ 0 NaCl_electrolyte 0 Mol_Num + OH- 0 NaCl_electrolyte 0 Mol_Num + O2 1 air 0 Mol_Num + H2 1 air 0 Mol_Num + CO2 1 air 0 Mol_Num + H2O 1 air 0 Mol_Num + NaCl 1 air 0 Mol_Num + N2 1 air 4 Mol_Num + OH 1 air 0 Mol_Num + NaCl(S) 2 NaCl(S) 5 Mol_Num + +-------------------------------------------------------------------------------- + Information about phases + PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles +NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 + air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 + NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 + +Elemental Abundances: Target_gmol ElemType ElActive + O 2.000000000000E+03 0 1 + H 4.000000000000E+03 0 1 + C 0.000000000000E+00 0 1 + Fe 0.000000000000E+00 0 1 + Si 0.000000000000E+00 0 1 + N 8.000000000000E+03 0 1 + Na 5.000000000000E+03 0 1 + Cl 5.000000000000E+03 0 1 + E 0.000000000000E+00 1 0 + cn 0.000000000000E+00 2 1 + Ca 0.000000000000E+00 0 1 + +Chemical Potentials: (J/kmol) + Species (phase) SS0ChemPot StarChemPot + H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08 + Cl- -1.83974e+08 -1.83974e+08 + H+ 0 0 + Na+ -2.57752e+08 -2.57752e+08 + OH- -2.26784e+08 -2.26784e+08 + O2 air -6.1165e+07 -6.1165e+07 + H2 -3.89624e+07 -3.89624e+07 + CO2 -4.57249e+08 -4.57249e+08 + H2O -2.98124e+08 -2.98124e+08 + NaCl -2.49904e+08 -2.49904e+08 + N2 -5.71282e+07 -5.71282e+07 + OH -2.26793e+08 -2.26793e+08 + NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08 + +================================================================================ +==================== VCS_PROB: END OF PROBLEM STATEMENT ======================== +================================================================================ + + + Results from vcs: + +Temperature = 298.15 Kelvin +Pressure = 101325 Pa + +------------------------------------------------------------- + Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol) +------------------------------------------------------------- +H2O(L) 1.903e+00 8.176e-01 -3.074e+08 +Cl- 2.123e-01 9.122e-02 -1.794e+08 +H+ 1.842e-09 7.913e-10 -3.762e+07 +Na+ 2.123e-01 9.122e-02 -2.532e+08 +OH- 1.842e-09 7.913e-10 -2.698e+08 +O2 8.947e-69 2.184e-69 -4.531e+08 +H2 1.874e-07 4.573e-08 -8.086e+07 +CO2 0.000e+00 0.000e+00 -1.000e+300 +H2O 9.718e-02 2.372e-02 -3.074e+08 +NaCl 4.000e-32 9.762e-33 -4.326e+08 +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 +------------------------------------------------------------- +*************** NaCl_electrolyte ***************** +Moles: 2.32742 + + NaCl_electrolyte: + + temperature 298.15 K + pressure 101325 Pa + density 1216.41 kg/m^3 + mean mol. weight 20.0596 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -1.35106e+07 -2.71e+08 J + internal energy -1.35107e+07 -2.71e+08 J + entropy 3304.61 6.629e+04 J/K + Gibbs function -1.44958e+07 -2.908e+08 J + heat capacity c_p 3053.16 6.125e+04 J/K + heat capacity c_v + + 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 + +*************** air ***************** +Moles: 4.09718 + + air: + + temperature 298.15 K + pressure 101325 Pa + density 1.13533 kg/m^3 + mean mol. weight 27.7763 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -206497 -5.736e+06 J + internal energy -295744 -8.215e+06 J + entropy 6929.48 1.925e+05 J/K + Gibbs function -2.27252e+06 -6.312e+07 J + heat capacity c_p 1052.34 2.923e+04 J/K + heat capacity c_v 753.001 2.092e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + O2 2.1836e-69 2.51554e-69 -182.771 + H2 4.57308e-08 3.31893e-09 -32.6177 + CO2 0 0 + H2O 0.0237184 0.0153834 -124.003 + NaCl 9.76193e-33 2.05395e-32 -174.517 + N2 0.976281 0.984617 -23.0692 + OH 9.14616e-08 5.60016e-08 -107.694 + +*************** NaCl(S) ***************** +Moles: 4.7877 + + NaCl(S): + + temperature 298.15 K + pressure 101325 Pa + density 2165 kg/m^3 + mean mol. weight 58.4425 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -7.03462e+06 -4.111e+08 J + internal energy -7.03467e+06 -4.111e+08 J + entropy 1233.85 7.211e+04 J/K + Gibbs function -7.4025e+06 -4.326e+08 J + heat capacity c_p 864.119 5.05e+04 J/K + heat capacity c_v 864.119 5.05e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + NaCl(S) 1 1 -174.517 + +NUMBER OF SUCCESSES = 1 +NUMBER OF FAILURES = 0 diff --git a/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp b/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp new file mode 100644 index 000000000..1bb7ef5eb --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp @@ -0,0 +1,167 @@ +/* + * $Author$ + * $Date$ + * $Revision$ + * + * Copyright 2002 California Institute of Technology + * + */ + +#include "Cantera.h" +#include "equilibrium.h" +#include "kernel/vcs_MultiPhaseEquil.h" + +#include "kernel/ThermoFactory.h" +#include "kernel/IdealGasPhase.h" +#include "kernel/HMWSoln.h" +#include "kernel/StoichSubstanceSSTP.h" + +using namespace Cantera; +using namespace std; + +void printUsage() { + cout << "usage: nacl_equil [-h] [-help_cmdfile] [-d #] [HMW_NaCl.xml] " + << endl; + cout << " -h help" << endl; + cout << " -d # : level of debug printing" << endl; + cout << " [HMW_NaCl.xml] - Optionally change the name of the input file " << endl; + cout << endl; + cout << endl; +} + +int main(int argc, char **argv) { + // int solver = 2; + int numSucc = 0; + int numFail = 0; + int printLvl = 1; + string inputFile = "HMW_NaCl.xml"; + bool printInputFormat = false; // print cmdfile.txt format + bool printedUsage = false; + + /* + * Process the command line arguments + */ + if (argc > 1) { + string tok; + for (int j = 1; j < argc; j++) { + tok = string(argv[j]); + if (tok[0] == '-') { + int nopt = static_cast(tok.size()); + for (int n = 1; n < nopt; n++) { + if (!strcmp(tok.c_str() + 1, "help_cmdfile")) { + printInputFormat = true; + } else if (tok[n] == 'h') { + printUsage(); + printedUsage = true; + exit(1); + } else if (tok[n] == 'd') { + printLvl = 2; + int lvl = 2; + if (j < (argc - 1)) { + string tokla = string(argv[j+1]); + if (strlen(tokla.c_str()) > 0) { + lvl = atoi(tokla.c_str()); + n = nopt - 1; + j += 1; + if (lvl >= 0) { + printLvl = lvl; + } + } + } + } else { + printUsage(); + printedUsage = true; + exit(1); + } + } + } else if (inputFile == "HMW_NaCl.xml") { + inputFile = tok; + } else { + printUsage(); + printedUsage = true; + exit(1); + } + } + } + + + + try { + int retnSub; + double T = 298.15; + double pres = OneAtm; + + // Initialize the individual phases + + HMWSoln hmw(inputFile, ""); + int kk = hmw.nSpecies(); + vector_fp Xmol(kk, 0.0); + int iH2OL = hmw.speciesIndex("H2O(L)"); + Xmol[iH2OL] = 1.0; + hmw.setState_TPX(T, pres, DATA_PTR(Xmol)); + + ThermoPhase *gas = newPhase("gas.xml", ""); + + kk = gas->nSpecies(); + Xmol.resize(kk, 0.0); + for (int i = 0; i < kk; i++) { + Xmol[i] = 0.0; + } + int iN2 = gas->speciesIndex("N2"); + Xmol[iN2] = 1.0; + gas->setState_TPX(T, pres, DATA_PTR(Xmol)); + + + StoichSubstanceSSTP ss("NaCl_Solid.xml", ""); + ss.setState_TP(T, pres); + + + // Construct the multiphase object + MultiPhase *mp = new MultiPhase(); + + mp->addPhase(&hmw, 2.0); + mp->addPhase(gas, 4.0); + mp->addPhase(&ss, 5.0); + + + try { + retnSub = vcs_equilibrate(*mp, "TP", true, printLvl); + + cout << *mp; + if (retnSub != 1) { + cerr << "ERROR: MultiEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: MultiEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + numSucc++; + } catch (CanteraError) { + cout << *mp; + showErrors(cerr); + cerr << "ERROR: MultiEquil equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + cout << "ERROR: MultiEqiul equilibration step failed at " + << " T = " << T + << " Pres = " << pres + << endl; + exit(-1); + } + + cout << "NUMBER OF SUCCESSES = " << numSucc << endl; + cout << "NUMBER OF FAILURES = " << numFail << endl; + + return numFail; + } + catch (CanteraError) { + showErrors(cerr); + cerr << "ERROR: program terminating due to unforeseen circumstances." << endl; + return -1; + } +} diff --git a/test_problems/VCSnonideal/NaCl_equil/runtest b/test_problems/VCSnonideal/NaCl_equil/runtest new file mode 100755 index 000000000..75d1cafd1 --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/runtest @@ -0,0 +1,54 @@ +#!/bin/sh +# +# +eCode=0 +temp_success="1" +/bin/rm -f out.txt err_out.txt \ + vcs_equilibrate_res.csv \ + diff_csv.txt diff_out.txt +# +# Create a symbolic link to mpequil, if none exists already +# + +testName=NaCl_equil + +################################################################# +# +################################################################# +MPEQUIL_EXE=${MPEQUIL_EXE:=nacl_equil} + +$MPEQUIL_EXE -d 2 > out.txt 2>err_out.txt +retnStat=$? +if test $retnStat != "0" +then + echo "mpequil returned with bad status, $retnStat, check output" +fi + +diff good_out.txt out.txt > diff_out.txt +retnStat_txt=$? +csvdiff -a 1.0E-50 vcs_equilibrate_blessed.csv vcs_equilibrate_res.csv > diff_csv.txt +retnStat_csv=$? + +if test $retnStat_csv = "1" +then + echo "Successful test comparison on "`pwd` + if [ $retnStat_txt != "0" ] + then + echo " But, text output files have differences. See diff_out.txt" + fi +else + echo "Unsuccessful test comparison on "`pwd` " test" + if test $retnStat_csv != "1" + then + echo " csv files are different - see diff_csv.txt" + fi + if test $retnStat_txt != "0" + then + echo " And, text output files have differences. See diff_out.txt" + fi +fi +# +# return 0 for no errors, 1 for errors +# +exit $eCode + diff --git a/test_problems/VCSnonideal/NaCl_equil/runtestd b/test_problems/VCSnonideal/NaCl_equil/runtestd new file mode 100755 index 000000000..3efd26459 --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/runtestd @@ -0,0 +1,54 @@ +#!/bin/sh +# +# +eCode=0 +temp_success="1" +/bin/rm -f dout.txt err_dout.txt \ + vcs_eqilibrate_res.csv \ + diff_csv.txt diff_dout.txt +# +# Create a symbolic link to mpequil, if none exists already +# + +testName=nacl_equil + +################################################################# +# +################################################################# +MPEQUIL_EXE=${MPEQUIL_EXE:=nacl_equil} + +$MPEQUIL_EXE -d 5 > dout.txt 2>err_dout.txt +retnStat=$? +if test $retnStat != "0" +then + echo "mpequil returned with bad status, $retnStat, check output" +fi + +diff good_dout.txt dout.txt > diff_dout.txt +retnStat_txt=$? +csvdiff -a 1.0E-50 vcs_equilibrate_blessed.csv vcs_equilibrate_res.csv > diff_csv.txt +retnStat_csv=$? + +if test $retnStat_csv = "1" +then + echo "Successful test comparison on "`pwd` + if [ $retnStat_txt != "0" ] + then + echo " But, text output files have differences. See diff_dout.txt" + fi +else + echo "Unsuccessful test comparison on "`pwd` " test" + if test $retnStat_csv != "1" + then + echo " csv files are different - see diff_csv.txt" + fi + if test $retnStat_txt != "0" + then + echo " And, text output files have differences. See diff_dout.txt" + fi +fi +# +# return 0 for no errors, 1 for errors +# +exit $eCode + diff --git a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv new file mode 100644 index 000000000..1e95242c3 --- /dev/null +++ b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv @@ -0,0 +1,21 @@ +--------------------- VCS_MULTIPHASE_EQUIL FINAL REPORT ----------------------------- +Temperature = 298.15 kelvin +Pressure = 1.0132e+05 Pascal +Total Volume = 100.41 m**3 +Number Basis optimizations = 3 +Number VCS iterations = 36 + Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume + , , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3) + H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02 + Cl-, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -1.840e+02, -1.794e+02, 2.123e-01, 9.713e-03, 3.838e-02 + H+, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 5.853e+00, 2.571e-07, 0.000e+00, -3.762e+01, 1.842e-09, 1.373e-03, 3.838e-02 + Na+, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -2.578e+02, -2.532e+02, 2.123e-01, 9.713e-03, 3.838e-02 + OH-, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 6.669e-01, 2.929e-08, -2.268e+02, -2.698e+02, 1.842e-09, 9.713e-03, 3.838e-02 + O2, air, 4.097e+00, 2.184e-69, 0.000e+00, 1.000e+00, 2.184e-69, -6.117e+01, -4.531e+02, 8.947e-69, 2.447e+01, 1.002e+02 + H2, air, 4.097e+00, 4.573e-08, 0.000e+00, 1.000e+00, 4.573e-08, -3.896e+01, -8.086e+01, 1.874e-07, 2.447e+01, 1.002e+02 + CO2, air, 4.097e+00, 0.000e+00, 0.000e+00, 1.000e+00, 0.000e+00, -4.572e+02, -2.170e+03, 0.000e+00, 2.447e+01, 1.002e+02 + H2O, air, 4.097e+00, 2.372e-02, 0.000e+00, 1.000e+00, 2.372e-02, -2.981e+02, -3.074e+02, 9.718e-02, 2.447e+01, 1.002e+02 + NaCl, air, 4.097e+00, 9.762e-33, 0.000e+00, 1.000e+00, 9.762e-33, -2.499e+02, -4.326e+02, 4.000e-32, 2.447e+01, 1.002e+02 + N2, air, 4.097e+00, 9.763e-01, 0.000e+00, 1.000e+00, 9.763e-01, -5.713e+01, -5.719e+01, 4.000e+00, 2.447e+01, 1.002e+02 + OH, air, 4.097e+00, 9.146e-08, 0.000e+00, 1.000e+00, 9.146e-08, -2.268e+02, -2.670e+02, 3.747e-07, 2.447e+01, 1.002e+02 + NaCl(S), NaCl(S), 4.788e+00, 1.000e+00, 0.000e+00, 1.000e+00, 1.000e+00, -4.326e+02, -4.326e+02, 4.788e+00, 2.699e-02, 1.292e-01