diff --git a/test_problems/VCSnonideal/NaCl_equil/Makefile.in b/test_problems/VCSnonideal/NaCl_equil/Makefile.in index de7ca82c3..27519bf7b 100644 --- a/test_problems/VCSnonideal/NaCl_equil/Makefile.in +++ b/test_problems/VCSnonideal/NaCl_equil/Makefile.in @@ -17,10 +17,6 @@ PROG_NAME = nacl_equil # 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 = @@ -46,7 +42,6 @@ CXX = @CXX@ # CANTERA_INCDIR=@ctroot@/build/include/cantera - INCLUDE_DIRS = -I$(CANTERA_INCDIR) # C++ compile flags @@ -65,10 +60,15 @@ CANTERA_LIBS= @LOCAL_LIBS@ -lctcxx CANTERA_LIBDEP = \ $(CANTERA_LIBDIR)/libequil.a \ $(CANTERA_LIBDIR)/libVCSnonideal.a \ + $(CANTERA_LIBDIR)/libkinetics.a \ + $(CANTERA_LIBDIR)/libtransport.a \ $(CANTERA_LIBDIR)/libthermo.a \ - $(CANTERA_LIBDIR)/libtpx.a \ $(CANTERA_LIBDIR)/libctnumerics.a \ + $(CANTERA_LIBDIR)/libctmath.a \ + $(CANTERA_LIBDIR)/libtpx.a \ + $(CANTERA_LIBDIR)/libconverters.a \ $(CANTERA_LIBDIR)/libctbase.a \ + $(CANTERA_LIBDIR)/libcvode.a \ $(CANTERA_LIBDIR)/libctlapack.a \ $(CANTERA_LIBDIR)/libctblas.a \ $(CANTERA_LIBDIR)/libctcxx.a @@ -122,3 +122,8 @@ clean: $(RM) -rf SunWS_cache ; \ fi ) +ifeq ($(wildcard .depends), .depends) +include .depends +endif + + diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index d4d1eae30..d5846136c 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -1,5 +1,5 @@ Unknown Cantera EOS to VCSnonideal: 45012 -vcs_Cantera_convert: Species Type -1 not known +vcs_Cantera_convert: Species Type 37 not known vcs_Cantera_convert: Species Type 8 not known vcs_Cantera_convert: Species Type 64 not known vcs_Cantera_convert: Species Type 8 not known @@ -86,26 +86,26 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type - H2O(L) 0 NaCl_electrolyte N/A Mol_Num - Cl- 0 NaCl_electrolyte N/A Mol_Num - H+ 0 NaCl_electrolyte N/A Mol_Num - Na+ 0 NaCl_electrolyte N/A Mol_Num - OH- 0 NaCl_electrolyte N/A Mol_Num - O2 1 air N/A Mol_Num - H2 1 air N/A Mol_Num - CO2 1 air N/A Mol_Num - H2O 1 air N/A Mol_Num - NaCl 1 air N/A Mol_Num - N2 1 air N/A Mol_Num - OH 1 air N/A Mol_Num - NaCl(S) 2 NaCl(S) N/A Mol_Num + 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 TKmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A - air 1 0 1 Ideal Gas 7 0.000000e+00 N/A - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A +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_kmol ElemType ElActive O 2.000000000000E+00 0 1 @@ -175,51 +175,54 @@ Chemical Potentials: (J/kmol) --- 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_inest: Go find an initial estimate for the equilibrium problem - --- call setInitialMoles - --- Summary of current progress: - --- Name Moles - SSGibbs - ------------------------------------------------------------------------------------- - --- NaCl(S) 5 - -174.5 - --- N2 4 - -23.05 - --- H2O(L) 2 - -123.7 - --- H+ 0 - 0 - --- Na+ 0 - -104 - --- OH 0 - -91.49 - --- CO2 0 - -184.5 - --- H2 0 - -15.72 - --- H2O 0 - -120.3 - --- NaCl 0 - -100.8 - --- Cl- 0 - -74.21 - --- O2 0 - -24.67 - --- OH- 0 - -91.48 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- Total sum to be minimized = -1212.2 - --- seMolesLinProg Mole numbers failing element abundances - --- seMolesLinProg Call vcs_elcorr to attempt fix - --- vcsc_elcorr: Element abundances correction routine (m_numComponents != m_numElemConstraints) - --- Elem_Abund: Correct Initial Final - --- O 2.000000000000E+00 0.000000000000E+00 2.000000000000E+00 - --- H 4.000000000000E+00 0.000000000000E+00 4.000000000000E+00 - --- C 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- N 8.000000000000E+00 0.000000000000E+00 8.000000000000E+00 - --- Na 5.000000000000E+00 0.000000000000E+00 5.000000000000E+00 - --- Cl 5.000000000000E+00 0.000000000000E+00 5.000000000000E+00 - --- cn 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Fe 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- E 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Si 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Diff_Norm: 3.490246149173E+00 0.000000000000E+00 +VCS CALCULATION METHOD + + MultiPhase Object + + + 13 SPECIES + 11 ELEMENTS + 7 COMPONENTS + 3 PHASES + PRESSURE 101325 Pa + TEMPERATURE 298.150 K + PHASE1 INERTS 0.000 + PHASE2 INERTS 0.000 + + ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type + + O 2.000000000000E+00 2.000000000000E+00 0 + H 4.000000000000E+00 4.000000000000E+00 0 + C 0.000000000000E+00 0.000000000000E+00 0 + N 8.000000000000E+00 8.000000000000E+00 0 + Na 5.000000000000E+00 5.000000000000E+00 0 + Cl 5.000000000000E+00 5.000000000000E+00 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 2 -4.32620E+08 5.00000E+00 Mol_Num + N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num + CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num + H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num + --- Subroutine vcs_dfe called for all species ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -258,431 +261,110 @@ Chemical Potentials: (J/kmol) --- 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 ----------------------------------------------------------------------------- -iteration 0 - --- Summary of current progress: - --- Name Moles - SSGibbs - ------------------------------------------------------------------------------------- - --- NaCl(S) 0 - -174.5 - --- N2 4 - -23.05 - --- H2O(L) 2 - -123.7 - --- O2 0 - -24.67 - --- H+ 0 - 0 - --- Na+ 5 - -104 - --- CO2 0 - -184.5 - --- H2 0 - -15.72 - --- H2O 0 - -120.3 - --- NaCl 0 - -100.8 - --- Cl- 5 - -74.21 - --- OH 0 - -91.49 - --- OH- 0 - -91.48 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- Total sum to be minimized = -1230.56 - ----------------------------------------------------------------------------- - --- 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_NaCl_ 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 - - --- Na+ ( 5) replaces NaCl(S) ( 0) as component 0 - --- Cl- ( 5) replaces N2 ( 4) as component 1 - --- N2 ( 4) replaces H2O(L) ( 2) as component 2 - --- H2O(L) ( 2) replaces O2 ( 0) as component 3 - --- OH ( 0) replaces H+ ( 0) as component 4 - --- H+ ( 0) replaces NaCl(S) ( 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: 5 5 4 2 0 0 0 - --- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH H+ CO2 - --- 7 H2 | 0| -0.00 -0.00 -0.00 -2.00 2.00 -0.00 -0.00 - --- 8 H2O | 0| -0.00 -0.00 -0.00 -1.00 -0.00 -0.00 -0.00 - --- 9 NaCl | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 - --- 10 O2 | 0| -0.00 -0.00 -0.00 2.00 -4.00 -0.00 -0.00 - --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 - --- 12 OH- | 0| -0.00 -0.00 -0.00 -1.00 -0.00 1.00 -0.00 - ----------------------------------------------------------------------------- -iteration 1 - --- Summary of current progress: - --- Name Moles - SSGibbs - ------------------------------------------------------------------------------------- - --- Na+ 5 - -104 - --- Cl- 5 - -74.21 - --- N2 4 - -23.05 - --- H2O(L) 2 - -123.7 - --- OH 0 - -91.49 - --- H+ 0 - 0 - --- CO2 0 - -184.5 - --- H2 0 - -15.72 - --- H2O 0 - -120.3 - --- NaCl 0 - -100.8 - --- O2 0 - -24.67 - --- NaCl(S) 0 - -174.5 - --- OH- 0 - -91.48 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- 0 - 0 - --- Total sum to be minimized = -1230.56 - --- vcs_inest: Mole Numbers returned from linear programming (vcs_inest initial guess): - --- vcs_inest: SPECIES MOLE_NUMBER -SS_ChemPotential - --- vcs_inest: Na+ 5 104 - --- vcs_inest: Cl- 5 74.2 - --- vcs_inest: N2 4 23 - --- vcs_inest: H2O(L) 2 124 - --- vcs_inest: OH 0 91.5 - --- vcs_inest: H+ 0 -0 - --- vcs_inest: CO2 0 184 - --- vcs_inest: H2 0 15.7 - --- vcs_inest: H2O 0 120 - --- vcs_inest: NaCl 0 101 - --- vcs_inest: O2 0 24.7 - --- vcs_inest: NaCl(S) 0 175 - --- vcs_inest: OH- 0 91.5 - --- vcs_inest: Element Abundance Agreement returned from linear programming (vcs_inest initial guess): - --- vcs_inest: Element Goal Actual - --- vcs_inest: O 2 2 - --- vcs_inest: H 4 4 - --- vcs_inest: C 0 0 - --- vcs_inest: N 8 8 - --- vcs_inest: Na 5 5 - --- vcs_inest: Cl 5 5 - --- vcs_inest: cn_NaCl_e 0 0 - --- vcs_inest: Fe 0 0 - --- vcs_inest: Si 0 0 - --- vcs_inest: Ca 0 0 - - ----------------------------------------------------------------------------- - --- 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_NaCl_ Fe E Si Ca - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 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 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- H+ | 0 1 0 0 0 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 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - - --- Na+ ( 5) remains as component 0 - --- Cl- ( 5) remains as component 1 - --- N2 ( 4) remains as component 2 - --- H2O(L) ( 2) remains as component 3 - --- OH- ( 1e-30) replaces OH ( 1e-30) as component 4 - --- CO2 ( 1e-30) replaces H+ ( 1e-30) as component 5 - --- H2 ( 1e-30) replaces H+ ( 1e-30) as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5 5 4 2 1e-30 1e-30 1e-30 - --- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH- CO2 H2 - --- 7 H+ | 1e-30| -0.00 -0.00 -0.00 -1.00 1.00 0.00 0.00 - --- 8 H2O | 1e-30| -0.00 -0.00 -0.00 -1.00 -0.00 0.00 0.00 - --- 9 NaCl | 1e-30| -1.00 -1.00 -0.00 0.00 -0.00 0.00 0.00 - --- 10 O2 | 1e-30| -0.00 -0.00 -0.00 -2.00 -0.00 0.00 2.00 - --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 0.00 0.00 - --- 12 OH | 1e-30| -0.00 -0.00 -0.00 -1.00 -0.00 0.00 0.50 - ----------------------------------------------------------------------------- - --- Subroutine vcs_deltag called for all noncomponents - --- vcs_inest: Na+ fe* = -104.85 ff = -103.98 - --- vcs_inest: Cl- fe* = -75.09 ff = -74.214 - --- vcs_inest: N2 fe* = -23.045 ff = -23.045 - --- vcs_inest: H2O(L) fe* = -125.51 ff = -123.72 - --- vcs_inest: OH- fe* = -163.05 ff = -91.483 - --- vcs_inest: CO2 fe* = -254.92 ff = -184.45 - --- vcs_inest: H2 fe* = -86.181 ff = -15.717 - --- vcs_inest: H+ fe* = 0 ff = 0 dg* = -37.539 - --- vcs_inest: H2O fe* = -120.26 ff = -120.26 dg* = 5.2455 - --- vcs_inest: NaCl fe* = -100.81 ff = -100.81 dg* = 79.131 - --- vcs_inest: O2 fe* = -24.674 ff = -24.674 dg* = 53.979 - --- vcs_inest: NaCl(S) fe* = -174.52 ff = -174.52 dg* = 5.4241 - --- vcs_inest: OH fe* = -91.487 ff = -91.487 dg* = -9.0703 - --- vcs_inest: direction (Na+ ) = -8.28614e-26 - --- vcs_inest: direction (Cl- ) = -8.28614e-26 - --- vcs_inest: direction (N2 ) = 0 - --- vcs_inest: direction (H2O(L) ) = -2.81169e+17 - --- vcs_inest: direction (OH- ) = 2.81169e+17 - --- vcs_inest: direction (CO2 ) = 0 - --- vcs_inest: direction (H2 ) = 43466.7 - --- vcs_inest: direction (H+ ) = 2.81169e+17 - --- vcs_inest: direction (H2O ) = 0.0527108 - --- vcs_inest: direction (NaCl ) = 8.28614e-26 - --- vcs_inest: direction (O2 ) = 3.60859e-23 - --- vcs_inest: direction (NaCl(S) ) = 0 (ssPhase doesn't exist -> stability not checked) - --- vcs_inest: direction (OH ) = 86933.4 - --- Subroutine vcs_dfe called for all species - --- Subroutine vcs_dfe called for all species - --- vcs_inest: Final Mole Numbers produced by inest: - --- vcs_inest: SPECIES MOLE_NUMBER - --- vcs_inest: Na+ 5 - --- vcs_inest: Cl- 5 - --- vcs_inest: N2 4 - --- vcs_inest: H2O(L) 1.87965 - --- vcs_inest: OH- 0.120348 - --- vcs_inest: CO2 1e-30 - --- vcs_inest: H2 1.8605e-14 - --- vcs_inest: H+ 0.120348 - --- vcs_inest: H2O 2.25617e-20 - --- vcs_inest: NaCl 3.5467e-44 - --- vcs_inest: O2 1.54458e-41 - --- vcs_inest: NaCl(S) 0 - --- vcs_inest: OH 3.721e-14 - --- vcs_inest: Initial guess failed element abundances - --- vcs_inest: Call vcs_elcorr to attempt fix - --- vcsc_elcorr: Element abundances correction routine (m_numComponents != m_numElemConstraints) - --- Elem_Abund: Correct Initial Final - --- O 2.000000000000E+00 2.000000000000E+00 2.000000000000E+00 - --- H 4.000000000000E+00 4.000000000000E+00 4.000000000000E+00 - --- C 0.000000000000E+00 1.000000000000E-30 0.000000000000E+00 - --- N 8.000000000000E+00 8.000000000000E+00 8.000000000000E+00 - --- Na 5.000000000000E+00 5.000000000000E+00 5.000000000000E+00 - --- Cl 5.000000000000E+00 5.000000000000E+00 5.000000000000E+00 - --- cn 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Fe 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- E 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Si 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Diff_Norm: 3.015113445778E-31 0.000000000000E+00 - --- vcs_inest: Initial guess now satisfies element abundances - --- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.2474176E+03 -VCS CALCULATION METHOD - - MultiPhase Object - - - 13 SPECIES - 11 ELEMENTS - 7 COMPONENTS - 3 PHASES - PRESSURE 101325 Pa - TEMPERATURE 298.150 K - PHASE1 INERTS 0.000 - PHASE2 INERTS 0.000 - - ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type - - O 2.000000000000E+00 2.000000000000E+00 0 - H 4.000000000000E+00 4.000000000000E+00 0 - C 0.000000000000E+00 0.000000000000E+00 0 - N 8.000000000000E+00 8.000000000000E+00 0 - Na 5.000000000000E+00 5.000000000000E+00 0 - Cl 5.000000000000E+00 5.000000000000E+00 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 - - MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM - forced - 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) - Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 5.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 5.00000E+00 Mol_Num - N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 1.87965E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 1.20348E-01 Mol_Num - CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 1.86050E-14 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 1.20348E-01 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 2.25617E-20 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 3.54670E-44 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 1.54458E-41 Mol_Num - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 3.72100E-14 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_NaCl_ Fe E Si Ca - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 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 - --- OH- | 1 1 0 0 0 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 - --- H+ | 0 1 0 0 0 0 1 0 -1 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 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - - --- Na+ ( 5) remains as component 0 - --- Cl- ( 5) remains as component 1 - --- N2 ( 4) remains as component 2 - --- H2O(L) ( 1.9) remains as component 3 - --- OH- ( 0.12) remains as component 4 - --- OH ( 3.7e-14) replaces CO2 ( 0) as component 5 - --- CO2 ( 0) replaces H2 ( 1.9e-14) as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5 5 4 1.88 0.12 3.72e-14 0 - --- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH- OH CO2 - --- 7 H+ | 0.12| -0.00 -0.00 -0.00 -1.00 1.00 -0.00 -0.00 - --- 8 H2O | 2.26e-20| -0.00 -0.00 -0.00 -1.00 -0.00 -0.00 -0.00 - --- 9 NaCl | 3.55e-44| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 - --- 10 O2 | 1.54e-41| -0.00 -0.00 -0.00 2.00 -0.00 -4.00 -0.00 - --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 - --- 12 H2 | 1.86e-14| -0.00 -0.00 -0.00 -2.00 -0.00 2.00 -0.00 - ----------------------------------------------------------------------------- --- Subroutine vcs_deltag called for all noncomponents --- MAJOR-MINOR decision is reavaluated: All species are minor except for: - --- Major Species : H+ - --- Major Species : NaCl(S) - --- Major Species : H2 + --- Zeroed Species in an active MS phase (tmp): OH --- --- Element Abundance check passed ============================================================================================================== Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-01 -1.2035E-01 1.2434E+02 | Delta damped from -21.851 to -0.120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-20 0.0000E+00 3.1714E+01 | Skipped: IC = 0 and DG >0: 3.171E+01 - --- NaCl 3.5467E-44 3.4897E-42 -9.8394E+01 | Normal Calc - --- O2 1.5446E-41 3.4057E-40 -2.2050E+01 | Normal Calc - --- NaCl(S) 0.0000E+00 5.0000E+00 -7.0667E+01 | Delta damped from 176.667 to 5 due to component 0 ( Na+) going neg - --- H2 1.8605E-14 -1.8605E-14 1.0089E+02 | Delta damped from -6.2569e-13 to -1.8605e-14 due to component 5 ( OH) going neg - ---------------------------------------------------------------------------------- + --- vcs_RxnStepSizes not called because allspecies are minors --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-20 2.2562E-30-2.2562E-20 | minor species alternative calc - --- NaCl 0 3.5467E-44 4.0000E-04 4.0000E-04 | minor species alternative calc - --- O2 0 1.5446E-41 5.8190E-32 5.8190E-32 | minor species alternative calc - --- NaCl(S) 1 0.0000E+00 5.0000E+00 5.0000E+00 | Normal Major Calc - --- H2 1 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00 - --- Na+ c 5.0000E+00-4.0000E-04-5.0004E+00 | - --- Cl- c 5.0000E+00-4.0000E-04-5.0004E+00 | + --- H2 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc + --- H2O 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc + --- NaCl 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc + --- Cl- 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc + --- OH -7 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00 + --- OH- 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.4452E-53 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8797E+00 1.9880E+00 1.0831E-01 | - --- OH- c 1.2035E-01 1.2035E-02-1.0831E-01 | - --- OH c 3.7210E-14 3.7210E-15-3.3489E-14 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.1678E-53 | + --- O2 c 0.0000E+00 3.6130E-54 3.6130E-54 | + --- H+ c 0.0000E+00 7.2260E-54 7.2260E-54 | + --- Na+ c 0.0000E+00 7.2260E-54 7.2260E-54 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Reduction in step size due to component Na+ going negative = 9.899E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2120969437601E+03 - --- subroutine FORCE: Beginning Slope = -363.144 - --- subroutine FORCE: End Slope = 15.486 - --- subroutine FORCE produced no adjustments (al = 0.9591) + --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2121958436320E+03 + --- subroutine FORCE: Beginning Slope = -1.59542e-50 + --- subroutine FORCE: End Slope = -5.11771e-51 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- Na+ 5.000000E+00 5.000000E-02 -6.616232E+01 -1.040248E+02 - --- Cl- 5.000000E+00 5.000000E-02 -3.768766E+01 -7.425510E+01 - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01 - --- H2O(L) 1.879652E+00 1.986873E+00 -1.986003E+02 -1.237784E+02 - --- OH- 1.203483E-01 1.312655E-02 -9.196202E+01 -9.312026E+01 - --- OH 3.720999E-14 4.058542E-15 -1.237955E+02 -1.260114E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 - --- H+ 1 1.203483E-01 1.312655E-02 1.770351E+01 -1.122536E+00 1.243418E+02 2.953561E+01 - --- H2O 0 2.256174E-20 2.274041E-22 -1.668861E+02 -1.714835E+02 3.171423E+01 -4.770505E+01 - --- NaCl 0 3.546703E-44 3.959683E-04 -2.022440E+02 -1.100305E+02 -9.839401E+01 6.824935E+01 - --- O2 0 1.544580E-41 5.760392E-32 -1.200312E+02 -9.799178E+01 -2.204965E+01 1.584970E+02 - --- NaCl(S) 1 0.000000E+00 4.949604E+00 -1.745168E+02 -1.745168E+02 -7.066681E+01 3.763099E+00 - --- H2 1 1.860500E-14 2.029271E-15 -4.871886E+01 -5.093472E+01 1.008907E+02 -5.540070E+01 - --- Norms of Delta G(): 8.347351E+01 7.747127E+01 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.237155E+02 -1.237155E+02 + --- O2 0.000000E+00 3.612987E-54 -3.484219E+02 -1.491150E+02 + --- H+ 0.000000E+00 7.225974E-54 -3.190385E+02 -1.190385E+02 + --- Na+ 0.000000E+00 7.225974E-54 -4.230144E+02 -2.230144E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H2 0 0.000000E+00 7.225974E-54 -3.394654E+02 -1.394654E+02 -3.899609E+02 -9.030743E+01 + --- H2O 0 0.000000E+00 7.225974E-54 -4.440100E+02 -2.440100E+02 -3.202944E+02 -1.202944E+02 + --- NaCl 0 0.000000E+00 7.225974E-54 -4.245582E+02 -2.245582E+02 -2.500414E+02 -5.004139E+01 + --- Cl- 0 0.000000E+00 7.225974E-54 -3.932526E+02 -1.932526E+02 -6.417502E+02 -2.417502E+02 + --- OH -7 0.000000E+00 0.000000E+00 -4.152353E+02 -4.152353E+02 0.000000E+00 -3.160987E+02 + --- OH- 0 0.000000E+00 7.225974E-54 -4.105220E+02 -2.105220E+02 -6.058450E+02 -2.058450E+02 + --- Norms of Delta G(): 4.274089E+02 1.940207E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.1131265E+00 - --- air = 4.0003960E+00 - --- NaCl(S) = 4.9496040E+00 + --- NaCl_electrolyte = 2.0000000E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 - --- Total New Dimensionless Gibbs Free Energy = -1.2120969437601E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2121958436320E+03 --- Increment counter increased, step is accepted: 1 --- Normal element abundance check - passed - --- Get a new basis because NaCl(S) is better than comp Na+ and share nonzero stoic: -1.0 + --- Get a new basis because H2 is better 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_NaCl_ Fe E Si Ca - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- 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 - --- OH- | 1 1 0 0 0 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 + --- 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 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 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) ( 4.9) replaces Na+ ( 0.05) as component 0 - --- N2 ( 4) replaces Cl- ( 0.05) as component 1 - --- H2O(L) ( 2) replaces Cl- ( 0.05) as component 2 - --- Cl- ( 0.05) remains as component 3 - --- OH- ( 0.013) remains as component 4 - --- OH ( 4.1e-15) remains as component 5 + --- NaCl(S) ( 5) remains as component 0 + --- N2 ( 4) remains as component 1 + --- H2O(L) ( 2) remains as component 2 + --- OH- ( 7.2e-54) replaces O2 ( 3.6e-54) as component 3 + --- Cl- ( 7.2e-54) replaces H+ ( 7.2e-54) as component 4 + --- H2 ( 7.2e-54) replaces Na+ ( 7.2e-54) 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: 4.95 4 1.99 0.05 0.0131 4.06e-15 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2 - --- 7 H+ | 0.0131| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00 - --- 8 H2O | 2.27e-22| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00 - --- 9 NaCl | 0.000396| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 - --- 10 O2 | 5.76e-32| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00 - --- 11 Na+ | 0.05| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 - --- 12 H2 | 2.03e-15| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00 + --- Components Moles: 5 4 2 7.23e-54 7.23e-54 7.23e-54 0 + --- NonComponent| Moles | NaCl(S) N2 H2O(L) OH- Cl- H2 CO2 + --- 7 Na+ | 7.23e-54| -1.00 -0.00 0.00 0.00 1.00 0.00 -0.00 + --- 8 H2O | 7.23e-54| -0.00 -0.00 -1.00 0.00 -0.00 0.00 -0.00 + --- 9 NaCl | 7.23e-54| -1.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + --- 10 H+ | 7.23e-54| -0.00 -0.00 -1.00 1.00 -0.00 0.00 -0.00 + --- 11 OH | 0| -0.00 -0.00 -1.00 0.00 -0.00 0.50 -0.00 + --- 12 O2 | 3.61e-54| -0.00 -0.00 -2.00 0.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- --- Subroutine vcs_deltag called for all noncomponents --- MAJOR-MINOR decision is reavaluated: All species are minor except for: - --- Major Species : H+ --- Major Species : Na+ - --- Major Species : H2 + --- Major Species : H+ + --- Major Species : O2 --- --- Element Abundance check passed @@ -692,67 +374,68 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-02 -1.3127E-02 2.9536E+01 | Delta damped from -0.206003 to -0.0131265 due to component 4 ( OH-) going neg - --- H2O 2.2740E-22 1.0848E-20 -4.7705E+01 | Normal Calc - --- NaCl 3.9597E-04 0.0000E+00 6.4486E+01 | Skipped: IC = 0 and DG >0: 6.449E+01 - --- O2 5.7604E-32 0.0000E+00 1.5850E+02 | Skipped: IC = 0 and DG >0: 1.585E+02 - --- Na+ 5.0000E-02 9.0116E-02 -3.7631E+00 | Normal calc: diag adjusted from 38.1071 to 41.7586 due to act coeff - --- H2 2.0293E-15 3.7474E-14 -5.5401E+01 | Normal Calc + --- Na+ 7.2260E-54 8.7344E-52 -2.4175E+02 | Normal Calc + --- H2O 7.2260E-54 8.6924E-52 -1.2029E+02 | Normal Calc + --- NaCl 7.2260E-54 3.6160E-52 -5.0041E+01 | Normal Calc + --- H+ 7.2260E-54 7.4372E-52 -2.0585E+02 | Normal Calc + --- OH 0.0000E+00 1.1000E-24 -3.6125E+02 | MultSpec: small species born again DG = -3.613E+02 + --- O2 3.6130E-54 2.1752E-52 -1.8061E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-02 1.3127E-03-1.1814E-02 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2740E-22 4.0004E-04 4.0004E-04 | minor species alternative calc - --- NaCl 0 3.9597E-04 3.9597E-14-3.9597E-04 | minor species alternative calc - --- O2 0 5.7604E-32 5.7604E-42-5.7604E-32 | minor species alternative calc - --- Na+ 1 5.0000E-02 1.4012E-01 9.0116E-02 | Normal Major Calc - --- H2 1 2.0293E-15 3.9504E-14 3.7474E-14 | Normal Major Calc - --- NaCl(S) c 4.9496E+00 4.8599E+00-8.9720E-02 | + --- Na+ 1 7.2260E-54 8.8067E-52 8.7344E-52 | Normal Major Calc + --- H2O 0 7.2260E-54 4.0000E-04 4.0000E-04 | minor species alternative calc + --- NaCl 0 7.2260E-54 3.9048E-32 3.9048E-32 | minor species alternative calc + --- H+ 1 7.2260E-54 7.5094E-52 7.4372E-52 | Normal Major Calc + --- OH 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc + --- O2 1 3.6130E-54 2.2113E-52 2.1752E-52 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-3.9048E-32 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9869E+00 1.9983E+00 1.1414E-02 | - --- Cl- c 5.0000E-02 1.4012E-01 9.0116E-02 | - --- OH- c 1.3127E-02 1.3127E-03-1.1814E-02 | - --- OH c 4.0585E-15 7.9007E-14 7.4949E-14 | + --- H2O(L) c 2.0000E+00 1.9996E+00-4.0000E-04 | + --- OH- c 7.2260E-54 7.5094E-52 7.4372E-52 | + --- Cl- c 7.2260E-54 8.8067E-52 8.7344E-52 | + --- H2 c 7.2260E-54 4.4588E-52 4.3865E-52 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2120969437601E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2126835377536E+03 - --- subroutine FORCE: Beginning Slope = -0.732663 - --- subroutine FORCE: End Slope = -0.455873 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- subroutine FORCE: Beginning Slope = -0.0481178 + --- subroutine FORCE: End Slope = -0.00230267 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.949604E+00 4.859884E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.986873E+00 1.998287E+00 -1.237784E+02 -1.238730E+02 - --- Cl- 5.000000E-02 1.401155E-01 -7.425510E+01 -7.310540E+01 - --- OH- 1.312655E-02 1.312655E-03 -9.312026E+01 -9.542293E+01 - --- OH 4.058542E-15 7.900722E-14 -1.260114E+02 -1.230427E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.312655E-02 1.312655E-03 -1.122536E+00 -2.548359E+00 2.953561E+01 2.590174E+01 - --- H2O 0 2.274041E-22 4.000396E-04 -1.714835E+02 -1.294721E+02 -4.770505E+01 -5.599064E+00 - --- NaCl 0 3.959683E-04 3.959685E-14 -1.100305E+02 -1.330564E+02 6.448625E+01 4.146040E+01 - --- O2 0 5.760392E-32 5.760388E-42 -9.799178E+01 -1.210176E+02 1.584970E+02 1.234070E+02 - --- Na+ 1 5.000000E-02 1.401155E-01 -1.040248E+02 -1.028675E+02 -3.763099E+00 -1.456082E+00 - --- H2 1 2.029271E-15 3.950361E-14 -5.093472E+01 -4.796600E+01 -5.540070E+01 -4.630530E+01 - --- Norms of Delta G(): 7.693210E+01 5.744100E+01 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01 + --- H2O(L) 2.000000E+00 1.999600E+00 -1.237155E+02 -1.237155E+02 + --- OH- 7.225974E-54 7.509413E-52 -2.105220E+02 -2.058782E+02 + --- Cl- 7.225974E-54 8.806664E-52 -1.932526E+02 -1.884494E+02 + --- H2 7.225974E-54 4.458784E-52 -1.394654E+02 -1.353432E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 + --- Na+ 1 7.225974E-54 8.806664E-52 -2.230144E+02 -2.182112E+02 -2.417502E+02 -2.321438E+02 + --- H2O 0 7.225974E-54 4.000000E-04 -2.440100E+02 -1.294722E+02 -1.202944E+02 -5.756680E+00 + --- NaCl 0 7.225974E-54 3.904774E-32 -2.245582E+02 -1.745169E+02 -5.004139E+01 -9.999500E-05 + --- H+ 1 7.225974E-54 7.509413E-52 -1.190385E+02 -1.143947E+02 -2.058450E+02 -1.965573E+02 + --- OH 0 0.000000E+00 7.225974E-54 -4.152353E+02 -2.152354E+02 -3.612525E+02 -1.591914E+02 + --- O2 1 3.612987E-54 2.211327E-52 -1.491150E+02 -1.450009E+02 -1.806149E+02 -1.682562E+02 + --- Norms of Delta G(): 2.163775E+02 1.561040E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.2811437E+00 + --- NaCl_electrolyte = 1.9996000E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 4.8598845E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2120969437601E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2126835377536E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03 --- Increment counter increased, step is accepted: 2 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed + --- Noncomponent turned from minor to major: OH + --- Equilibrium check for major species: Na+ failed ============================================================================================================== Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species) @@ -760,66 +443,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-03 -1.3127E-03 2.5902E+01 | Delta damped from -0.0170301 to -0.00131265 due to component 4 ( OH-) going neg - --- H2O 4.0004E-04 2.2400E-03 -5.5991E+00 | Normal calc: diag adjusted from 2499.56 to 2499.6 due to act coeff - --- NaCl 3.9597E-14 0.0000E+00 4.1460E+01 | Skipped: IC = 0 and DG >0: 4.146E+01 - --- O2 5.7604E-42 0.0000E+00 1.2341E+02 | Skipped: IC = 0 and DG >0: 1.234E+02 - --- Na+ 1.4012E-01 7.3291E-02 -1.4561E+00 | Normal calc: diag adjusted from 12.5204 to 19.867 due to act coeff - --- H2 3.9504E-14 6.0974E-13 -4.6305E+01 | Normal calc: diag adjusted from 7.59424e+13 to 7.59424e+13 due to act coeff + --- Na+ 8.8067E-52 1.0222E-49 -2.3214E+02 | Normal Calc + --- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc + --- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc + --- H+ 7.5094E-52 7.3802E-50 -1.9656E+02 | Normal Calc + --- OH 7.2260E-54 1.1457E-51 -1.5919E+02 | Normal Calc + --- O2 2.2113E-52 1.2470E-50 -1.6826E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-03 1.3127E-04-1.1814E-03 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered - --- NaCl 0 3.9597E-14 3.9597E-14 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-42 5.7604E-42 0.0000E+00 | minor species not considered - --- Na+ 1 1.4012E-01 2.1341E-01 7.3291E-02 | Normal Major Calc - --- H2 1 3.9504E-14 6.4925E-13 6.0974E-13 | Normal Major Calc - --- NaCl(S) c 4.8599E+00 4.7866E+00-7.3291E-02 | + --- Na+ 1 8.8067E-52 1.0310E-49 1.0222E-49 | Normal Major Calc + --- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered + --- H+ 1 7.5094E-52 7.4552E-50 7.3802E-50 | Normal Major Calc + --- OH 1 7.2260E-54 1.1529E-51 1.1457E-51 | Normal Major Calc + --- O2 1 2.2113E-52 1.2691E-50 1.2470E-50 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.0222E-49 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9983E+00 1.9995E+00 1.1814E-03 | - --- Cl- c 1.4012E-01 2.1341E-01 7.3291E-02 | - --- OH- c 1.3127E-03 1.3127E-04-1.1814E-03 | - --- OH c 7.9007E-14 1.2985E-12 1.2195E-12 | + --- H2O(L) c 1.9996E+00 1.9996E+00-9.9887E-50 | + --- OH- c 7.5094E-52 7.4552E-50 7.3802E-50 | + --- Cl- c 8.8067E-52 1.0310E-49 1.0222E-49 | + --- H2 c 4.4588E-52 2.5958E-50 2.5512E-50 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2126835377536E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127705059142E+03 - --- subroutine FORCE: Beginning Slope = -0.137318 - --- subroutine FORCE: End Slope = -0.037668 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- subroutine FORCE: Beginning Slope = -4.05166e-47 + --- subroutine FORCE: End Slope = -3.87042e-47 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.859884E+00 4.786593E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.998287E+00 1.999469E+00 -1.238730E+02 -1.239862E+02 - --- Cl- 1.401155E-01 2.134070E-01 -7.310540E+01 -7.245606E+01 - --- OH- 1.312655E-03 1.312655E-04 -9.542293E+01 -9.770873E+01 - --- OH 7.900722E-14 1.298492E-12 -1.230427E+02 -1.202433E+02 + --- H2O(L) 1.999600E+00 1.999600E+00 -1.237155E+02 -1.237155E+02 + --- OH- 7.509413E-52 7.455246E-50 -2.058782E+02 -2.012802E+02 + --- Cl- 8.806664E-52 1.031013E-49 -1.884494E+02 -1.836866E+02 + --- H2 4.458784E-52 2.595807E-50 -1.353432E+02 -1.312790E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.312655E-03 1.312655E-04 -2.548359E+00 -4.143415E+00 2.590174E+01 2.213408E+01 - --- H2O 0 4.000396E-04 4.000396E-04 -1.294721E+02 -1.294721E+02 -5.599064E+00 -5.485865E+00 - --- NaCl 0 3.959685E-14 3.959685E-14 -1.330564E+02 -1.330564E+02 4.146040E+01 4.146040E+01 - --- O2 0 5.760388E-42 5.760388E-42 -1.210176E+02 -1.210176E+02 1.234070E+02 1.119829E+02 - --- Na+ 1 1.401155E-01 2.134070E-01 -1.028675E+02 -1.022179E+02 -1.456082E+00 -1.571674E-01 - --- H2 1 3.950361E-14 6.492458E-13 -4.796600E+01 -4.516658E+01 -4.630530E+01 -3.768065E+01 - --- Norms of Delta G(): 5.744100E+01 5.195994E+01 + --- Na+ 1 8.806664E-52 1.031013E-49 -2.182112E+02 -2.134484E+02 -2.321438E+02 -2.226183E+02 + --- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.756680E+00 -5.756680E+00 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745169E+02 -1.745169E+02 -9.999500E-05 -9.999500E-05 + --- H+ 1 7.509413E-52 7.455246E-50 -1.143947E+02 -1.097967E+02 -1.965573E+02 -1.873615E+02 + --- OH 1 7.225974E-54 1.152897E-51 -2.152354E+02 -2.101630E+02 -1.591914E+02 -1.520870E+02 + --- O2 1 2.211327E-52 1.269081E-50 -1.450009E+02 -1.409510E+02 -1.682562E+02 -1.560780E+02 + --- Norms of Delta G(): 1.561040E+02 1.484291E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4265453E+00 + --- NaCl_electrolyte = 1.9996000E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 4.7865930E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2126835377536E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127705059142E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species) @@ -827,66 +510,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-04 -1.3127E-04 2.2134E+01 | Delta damped from -0.00145263 to -0.000131265 due to component 4 ( OH-) going neg - --- H2O 4.0004E-04 2.1946E-03 -5.4859E+00 | Normal calc: diag adjusted from 2499.59 to 2499.69 due to act coeff - --- NaCl 3.9597E-14 0.0000E+00 4.1460E+01 | Skipped: IC = 0 and DG >0: 4.146E+01 - --- O2 5.7604E-42 0.0000E+00 1.1198E+02 | Skipped: IC = 0 and DG >0: 1.120E+02 - --- Na+ 2.1341E-01 9.5232E-03 -1.5717E-01 | Normal calc: diag adjusted from 7.72333 to 16.5036 due to act coeff - --- H2 6.4925E-13 8.1547E-12 -3.7681E+01 | Normal calc: diag adjusted from 4.62075e+12 to 4.62075e+12 due to act coeff + --- Na+ 1.0310E-49 1.1476E-47 -2.2262E+02 | Normal Calc + --- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc + --- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc + --- H+ 7.4552E-50 6.9841E-48 -1.8736E+02 | Normal Calc + --- OH 1.1529E-51 1.7342E-49 -1.5209E+02 | Normal Calc + --- O2 1.2691E-50 6.7017E-49 -1.5608E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-04 1.3127E-05-1.1814E-04 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered - --- NaCl 0 3.9597E-14 3.9597E-14 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-42 5.7604E-42 0.0000E+00 | minor species not considered - --- Na+ 1 2.1341E-01 2.2293E-01 9.5232E-03 | Normal Major Calc - --- H2 1 6.4925E-13 8.8039E-12 8.1547E-12 | Normal Major Calc - --- NaCl(S) c 4.7866E+00 4.7771E+00-9.5232E-03 | + --- Na+ 1 1.0310E-49 1.1579E-47 1.1476E-47 | Normal Major Calc + --- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered + --- H+ 1 7.4552E-50 7.0587E-48 6.9841E-48 | Normal Major Calc + --- OH 1 1.1529E-51 1.7457E-49 1.7342E-49 | Normal Major Calc + --- O2 1 1.2691E-50 6.8286E-49 6.7017E-49 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.1476E-47 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9995E+00 1.9996E+00 1.1814E-04 | - --- Cl- c 2.1341E-01 2.2293E-01 9.5232E-03 | - --- OH- c 1.3127E-04 1.3127E-05-1.1814E-04 | - --- OH c 1.2985E-12 1.7608E-11 1.6309E-11 | + --- H2O(L) c 1.9996E+00 1.9996E+00-8.4979E-48 | + --- OH- c 7.4552E-50 7.0587E-48 6.9841E-48 | + --- Cl- c 1.0310E-49 1.1579E-47 1.1476E-47 | + --- H2 c 2.5958E-50 1.4530E-48 1.4271E-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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2127705059142E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127737105506E+03 - --- subroutine FORCE: Beginning Slope = -0.00411164 - --- subroutine FORCE: End Slope = -0.00210899 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- subroutine FORCE: Beginning Slope = -3.99432e-45 + --- subroutine FORCE: End Slope = -3.81311e-45 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.786593E+00 4.777070E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.999469E+00 1.999587E+00 -1.239862E+02 -1.240030E+02 - --- Cl- 2.134070E-01 2.229302E-01 -7.245606E+01 -7.237877E+01 - --- OH- 1.312655E-04 1.312655E-05 -9.770873E+01 -1.000073E+02 - --- OH 1.298492E-12 1.760783E-11 -1.202433E+02 -1.176361E+02 + --- H2O(L) 1.999600E+00 1.999600E+00 -1.237155E+02 -1.237155E+02 + --- OH- 7.455246E-50 7.058681E-48 -2.012802E+02 -1.967297E+02 + --- Cl- 1.031013E-49 1.157922E-47 -1.836866E+02 -1.789653E+02 + --- H2 2.595807E-50 1.453013E-48 -1.312790E+02 -1.272541E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.312655E-04 1.312655E-05 -4.143415E+00 -6.353376E+00 2.213408E+01 1.764226E+01 - --- H2O 0 4.000396E-04 4.000396E-04 -1.294721E+02 -1.294721E+02 -5.485865E+00 -5.469115E+00 - --- NaCl 0 3.959685E-14 3.959685E-14 -1.330564E+02 -1.330564E+02 4.146040E+01 4.146040E+01 - --- O2 0 5.760388E-42 5.760388E-42 -1.210176E+02 -1.210176E+02 1.119829E+02 1.015209E+02 - --- Na+ 1 2.134070E-01 2.229302E-01 -1.022179E+02 -1.021406E+02 -1.571674E-01 -2.598987E-03 - --- H2 1 6.492458E-13 8.803914E-12 -4.516658E+01 -4.255944E+01 -3.768065E+01 -2.982573E+01 - --- Norms of Delta G(): 5.195994E+01 4.700388E+01 + --- Na+ 1 1.031013E-49 1.157922E-47 -2.134484E+02 -2.087272E+02 -2.226183E+02 -2.131757E+02 + --- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.756680E+00 -5.756680E+00 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745169E+02 -1.745169E+02 -9.999500E-05 -9.999500E-05 + --- H+ 1 7.455246E-50 7.058681E-48 -1.097967E+02 -1.052462E+02 -1.873615E+02 -1.782605E+02 + --- OH 1 1.152897E-51 1.745681E-49 -2.101630E+02 -2.051430E+02 -1.520870E+02 -1.450545E+02 + --- O2 1 1.269081E-50 6.828645E-49 -1.409510E+02 -1.369656E+02 -1.560780E+02 -1.440427E+02 + --- Norms of Delta G(): 1.484291E+02 1.408563E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4454736E+00 + --- NaCl_electrolyte = 1.9996000E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 4.7770698E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127705059142E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127737105506E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03 --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -896,68 +579,68 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-05 -1.3127E-05 1.7642E+01 | Delta damped from -0.00011579 to -1.31265e-05 due to component 4 ( OH-) going neg - --- H2O 4.0004E-04 2.1879E-03 -5.4691E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff - --- NaCl 3.9597E-14 0.0000E+00 4.1460E+01 | Skipped: IC = 0 and DG >0: 4.146E+01 - --- O2 5.7604E-42 0.0000E+00 1.0152E+02 | Skipped: IC = 0 and DG >0: 1.015E+02 - --- Na+ 2.2293E-01 1.5986E-04 -2.5990E-03 | Normal calc: diag adjusted from 7.33574 to 16.2581 due to act coeff - --- H2 8.8039E-12 8.7528E-11 -2.9826E+01 | Normal calc: diag adjusted from 3.40758e+11 to 3.40758e+11 due to act coeff + --- Na+ 1.1579E-47 1.2342E-45 -2.1318E+02 | Normal Calc + --- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc + --- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc + --- H+ 7.0587E-48 6.2914E-46 -1.7826E+02 | Normal Calc + --- OH 1.7457E-49 2.4584E-47 -1.4505E+02 | Normal Calc + --- O2 6.8286E-49 3.4155E-47 -1.4404E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-05 1.3127E-06-1.1814E-05 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 4.0004E-04 4.0004E-02 3.9604E-02 | minor species alternative calc - --- NaCl 0 3.9597E-14 3.9597E-24-3.9597E-14 | minor species alternative calc - --- O2 0 5.7604E-42 5.7604E-52-5.7604E-42 | minor species alternative calc - --- Na+ 1 2.2293E-01 2.2309E-01 1.5986E-04 | Normal Major Calc - --- H2 1 8.8039E-12 9.6332E-11 8.7528E-11 | Normal Major Calc - --- NaCl(S) c 4.7771E+00 4.7769E+00-1.5986E-04 | + --- Na+ 1 1.1579E-47 1.2458E-45 1.2342E-45 | Normal Major Calc + --- H2O 0 4.0000E-04 4.0000E-02 3.9600E-02 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9052E-32 3.9048E-36 | minor species alternative calc + --- H+ 1 7.0587E-48 6.3620E-46 6.2914E-46 | Normal Major Calc + --- OH 1 1.7457E-49 2.4758E-47 2.4584E-47 | Normal Major Calc + --- O2 1 6.8286E-49 3.4838E-47 3.4155E-47 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-3.9048E-36 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9996E+00 1.9600E+00-3.9592E-02 | - --- Cl- c 2.2293E-01 2.2309E-01 1.5986E-04 | - --- OH- c 1.3127E-05 1.3127E-06-1.1814E-05 | - --- OH c 1.7608E-11 1.9266E-10 1.7506E-10 | + --- H2O(L) c 1.9996E+00 1.9600E+00-3.9600E-02 | + --- OH- c 7.0587E-48 6.3620E-46 6.2914E-46 | + --- Cl- c 1.1579E-47 1.2458E-45 1.2342E-45 | + --- H2 c 1.4530E-48 8.2055E-47 8.0602E-47 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2127737105506E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128459024040E+03 - --- subroutine FORCE: Beginning Slope = -0.216807 - --- subroutine FORCE: End Slope = -0.0344129 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2122820993609E+03 + --- subroutine FORCE: Beginning Slope = -0.227965 + --- subroutine FORCE: End Slope = -0.0459899 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.777070E+00 4.776910E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305518E+01 - --- H2O(L) 1.999587E+00 1.959995E+00 -1.240030E+02 -1.240115E+02 - --- Cl- 2.229302E-01 2.230901E-01 -7.237877E+01 -7.234102E+01 - --- OH- 1.312655E-05 1.312655E-06 -1.000073E+02 -1.022879E+02 - --- OH 1.760783E-11 1.926633E-10 -1.176361E+02 -1.152534E+02 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305517E+01 + --- H2O(L) 1.999600E+00 1.960000E+00 -1.237155E+02 -1.237155E+02 + --- OH- 7.058681E-48 6.362005E-46 -1.967297E+02 -1.922085E+02 + --- Cl- 1.157922E-47 1.245783E-45 -1.789653E+02 -1.742670E+02 + --- H2 1.453013E-48 8.205484E-47 -1.272541E+02 -1.232302E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02 - --- H+ 1 1.312655E-05 1.312655E-06 -6.353376E+00 -8.590552E+00 1.764226E+01 1.313303E+01 - --- H2O 0 4.000396E-04 4.000396E-02 -1.294721E+02 -1.248768E+02 -5.469115E+00 -8.653044E-01 - --- NaCl 0 3.959685E-14 3.959684E-24 -1.330564E+02 -1.560921E+02 4.146040E+01 1.842469E+01 - --- O2 0 5.760388E-42 5.760391E-52 -1.210176E+02 -1.440533E+02 1.015209E+02 6.893721E+01 - --- Na+ 1 2.229302E-01 2.230901E-01 -1.021406E+02 -1.021029E+02 -2.598987E-03 7.288686E-02 - --- H2 1 8.803914E-12 9.633163E-11 -4.255944E+01 -4.017669E+01 -2.982573E+01 -2.266050E+01 - --- Norms of Delta G(): 4.700388E+01 3.103368E+01 + --- Na+ 1 1.157922E-47 1.245783E-45 -2.087272E+02 -2.040289E+02 -2.131757E+02 -2.037791E+02 + --- H2O 0 4.000000E-04 4.000000E-02 -1.294722E+02 -1.248769E+02 -5.756680E+00 -1.161360E+00 + --- NaCl 0 3.904774E-32 3.905164E-32 -1.745169E+02 -1.745266E+02 -9.999500E-05 -9.850336E-03 + --- H+ 1 7.058681E-48 6.362005E-46 -1.052462E+02 -1.007250E+02 -1.782605E+02 -1.692179E+02 + --- OH 1 1.745681E-49 2.475807E-47 -2.051430E+02 -2.001982E+02 -1.450545E+02 -1.380978E+02 + --- O2 1 6.828645E-49 3.483790E-47 -1.369656E+02 -1.330433E+02 -1.440427E+02 -1.320726E+02 + --- Norms of Delta G(): 1.408563E+02 1.333393E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4061775E+00 - --- air = 4.0400040E+00 - --- NaCl(S) = 4.7769099E+00 + --- NaCl_electrolyte = 1.9600000E+00 + --- air = 4.0400000E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127737105506E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128459024040E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2122820993609E+03 --- 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: H2O - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species) @@ -965,66 +648,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-06 -1.3127E-06 1.3133E+01 | Delta damped from -8.61956e-06 to -1.31265e-06 due to component 4 ( OH-) going neg - --- H2O 4.0004E-02 3.4663E-02 -8.6530E-01 | Normal calc: diag adjusted from 24.8446 to 24.9634 due to act coeff - --- NaCl 3.9597E-24 0.0000E+00 1.8425E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 - --- O2 5.7604E-52 0.0000E+00 6.8937E+01 | Skipped: IC = 0 and DG >0: 6.894E+01 - --- Na+ 2.2309E-01 -4.4243E-03 7.2887E-02 | Normal calc: diag adjusted from 7.3026 to 16.4741 due to act coeff - --- H2 9.6332E-11 7.2764E-10 -2.2660E+01 | Normal calc: diag adjusted from 3.11424e+10 to 3.11424e+10 due to act coeff + --- Na+ 1.2458E-45 1.2693E-43 -2.0378E+02 | Normal Calc + --- H2O 4.0000E-02 4.6919E-02 -1.1614E+00 | Normal Calc + --- NaCl 3.9052E-32 3.8467E-34 -9.8503E-03 | Normal Calc + --- H+ 6.3620E-46 5.3828E-44 -1.6922E+02 | Normal Calc + --- OH 2.4758E-47 3.1792E-45 -1.3810E+02 | Normal Calc + --- O2 3.4838E-47 1.7052E-45 -1.3207E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-06 1.3127E-07-1.1814E-06 | initial nonpos kmoles= 0.000E+00 - --- H2O 1 4.0004E-02 7.4667E-02 3.4663E-02 | Normal Major Calc - --- NaCl 0 3.9597E-24 3.9597E-24 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-52 5.7604E-52 0.0000E+00 | minor species not considered - --- Na+ 1 2.2309E-01 2.1867E-01-4.4243E-03 | Normal Major Calc - --- H2 1 9.6332E-11 8.2397E-10 7.2764E-10 | Normal Major Calc - --- NaCl(S) c 4.7769E+00 4.7813E+00 4.4243E-03 | + --- Na+ 1 1.2458E-45 1.2818E-43 1.2693E-43 | Normal Major Calc + --- H2O 1 4.0000E-02 8.6919E-02 4.6919E-02 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered + --- H+ 1 6.3620E-46 5.4464E-44 5.3828E-44 | Normal Major Calc + --- OH 1 2.4758E-47 3.2040E-45 3.1792E-45 | Normal Major Calc + --- O2 1 3.4838E-47 1.7401E-45 1.7052E-45 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.2693E-43 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9600E+00 1.9253E+00-3.4662E-02 | - --- Cl- c 2.2309E-01 2.1867E-01-4.4243E-03 | - --- OH- c 1.3127E-06 1.3127E-07-1.1814E-06 | - --- OH c 1.9266E-10 1.6479E-09 1.4553E-09 | + --- H2O(L) c 1.9600E+00 1.9131E+00-4.6919E-02 | + --- OH- c 6.3620E-46 5.4464E-44 5.3828E-44 | + --- Cl- c 1.2458E-45 1.2818E-43 1.2693E-43 | + --- H2 c 8.2055E-47 5.0821E-45 5.0000E-45 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128459024040E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128644454499E+03 - --- subroutine FORCE: Beginning Slope = -0.0303319 - --- subroutine FORCE: End Slope = -0.00898719 + --- Total Old Dimensionless Gibbs Free Energy = -1.2122820993609E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123163220058E+03 + --- subroutine FORCE: Beginning Slope = -0.0544898 + --- subroutine FORCE: End Slope = -0.0186179 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776910E+00 4.781334E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.305518E+01 -2.306372E+01 - --- H2O(L) 1.959995E+00 1.925333E+00 -1.240115E+02 -1.240106E+02 - --- Cl- 2.230901E-01 2.186658E-01 -7.234102E+01 -7.234505E+01 - --- OH- 1.312655E-06 1.312655E-07 -1.022879E+02 -1.045728E+02 - --- OH 1.926633E-10 1.647945E-09 -1.152534E+02 -1.131156E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082185E+02 - --- H+ 1 1.312655E-06 1.312655E-07 -8.590552E+00 -1.088013E+01 1.313303E+01 8.557572E+00 - --- H2O 1 4.000396E-02 7.466684E-02 -1.248768E+02 -1.242613E+02 -8.653044E-01 -2.507065E-01 - --- NaCl 0 3.959684E-24 3.959684E-24 -1.560921E+02 -1.561006E+02 1.842469E+01 1.841615E+01 - --- O2 0 5.760391E-52 5.760391E-52 -1.440533E+02 -1.440619E+02 6.893721E+01 6.037931E+01 - --- Na+ 1 2.230901E-01 2.186658E-01 -1.021029E+02 -1.021069E+02 7.288686E-02 6.483724E-02 - --- H2 1 9.633163E-11 8.239725E-10 -4.017669E+01 -3.803890E+01 -2.266050E+01 -1.624894E+01 - --- Norms of Delta G(): 3.103368E+01 2.683947E+01 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.305517E+01 -2.306672E+01 + --- H2O(L) 1.960000E+00 1.913081E+00 -1.237155E+02 -1.237155E+02 + --- OH- 6.362005E-46 5.446447E-44 -1.922085E+02 -1.877344E+02 + --- Cl- 1.245783E-45 1.281781E-43 -1.742670E+02 -1.696091E+02 + --- H2 8.205484E-47 5.082092E-45 -1.232302E+02 -1.191156E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082215E+02 + --- Na+ 1 1.245783E-45 1.281781E-43 -2.040289E+02 -1.993710E+02 -2.037791E+02 -1.944634E+02 + --- H2O 1 4.000000E-02 8.691895E-02 -1.248769E+02 -1.241123E+02 -1.161360E+00 -3.968102E-01 + --- NaCl 0 3.905164E-32 3.905164E-32 -1.745266E+02 -1.745382E+02 -9.850336E-03 -2.139702E-02 + --- H+ 1 6.362005E-46 5.446447E-44 -1.007250E+02 -9.625096E+01 -1.692179E+02 -1.602699E+02 + --- OH 1 2.475807E-47 3.203980E-45 -2.001982E+02 -1.953468E+02 -1.380978E+02 -1.311891E+02 + --- O2 1 3.483790E-47 1.740051E-45 -1.330433E+02 -1.291439E+02 -1.320726E+02 -1.199441E+02 + --- Norms of Delta G(): 1.333393E+02 1.258966E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3626648E+00 - --- air = 4.0746668E+00 - --- NaCl(S) = 4.7813342E+00 + --- NaCl_electrolyte = 1.9130811E+00 + --- air = 4.0869189E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128459024040E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128644454499E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2122820993609E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123163220058E+03 --- Increment counter increased, step is accepted: 6 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species) @@ -1032,66 +715,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-07 -1.3127E-07 8.5576E+00 | Delta damped from -5.61657e-07 to -1.31265e-07 due to component 4 ( OH-) going neg - --- H2O 7.4667E-02 1.8760E-02 -2.5071E-01 | Normal calc: diag adjusted from 13.2435 to 13.3639 due to act coeff - --- NaCl 3.9597E-24 0.0000E+00 1.8416E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 - --- O2 5.7604E-52 0.0000E+00 6.0379E+01 | Skipped: IC = 0 and DG >0: 6.038E+01 - --- Na+ 2.1867E-01 -3.8634E-03 6.4837E-02 | Normal calc: diag adjusted from 7.45338 to 16.7825 due to act coeff - --- H2 8.2397E-10 4.4629E-09 -1.6249E+01 | Normal calc: diag adjusted from 3.6409e+09 to 3.6409e+09 due to act coeff + --- Na+ 1.2818E-43 1.2463E-41 -1.9446E+02 | Normal Calc + --- H2O 8.6919E-02 3.5240E-02 -3.9681E-01 | Normal Calc + --- NaCl 3.9052E-32 8.3559E-34 -2.1397E-02 | Normal Calc + --- H+ 5.4464E-44 4.3645E-42 -1.6027E+02 | Normal Calc + --- OH 3.2040E-45 3.6310E-43 -1.3119E+02 | Normal Calc + --- O2 1.7401E-45 8.8079E-44 -1.1994E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-07 1.3127E-08-1.1814E-07 | initial nonpos kmoles= 0.000E+00 - --- H2O 1 7.4667E-02 9.3427E-02 1.8760E-02 | Normal Major Calc - --- NaCl 0 3.9597E-24 3.9597E-24 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-52 5.7604E-52 0.0000E+00 | minor species not considered - --- Na+ 1 2.1867E-01 2.1480E-01-3.8634E-03 | Normal Major Calc - --- H2 1 8.2397E-10 5.2869E-09 4.4629E-09 | Normal Major Calc - --- NaCl(S) c 4.7813E+00 4.7852E+00 3.8634E-03 | + --- Na+ 1 1.2818E-43 1.2591E-41 1.2463E-41 | Normal Major Calc + --- H2O 1 8.6919E-02 1.2216E-01 3.5240E-02 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered + --- H+ 1 5.4464E-44 4.4190E-42 4.3645E-42 | Normal Major Calc + --- OH 1 3.2040E-45 3.6630E-43 3.6310E-43 | Normal Major Calc + --- O2 1 1.7401E-45 8.9819E-44 8.8079E-44 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.2463E-41 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9253E+00 1.9066E+00-1.8760E-02 | - --- Cl- c 2.1867E-01 2.1480E-01-3.8634E-03 | - --- OH- c 1.3127E-07 1.3127E-08-1.1814E-07 | - --- OH c 1.6479E-09 1.0574E-08 8.9258E-09 | + --- H2O(L) c 1.9131E+00 1.8778E+00-3.5240E-02 | + --- OH- c 5.4464E-44 4.4190E-42 4.3645E-42 | + --- Cl- c 1.2818E-43 1.2591E-41 1.2463E-41 | + --- H2 c 5.0821E-45 3.6279E-43 3.5771E-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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128644454499E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672368083E+03 - --- subroutine FORCE: Beginning Slope = -0.00495483 - --- subroutine FORCE: End Slope = -0.000784316 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123163220058E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123241206488E+03 + --- subroutine FORCE: Beginning Slope = -0.0139835 + --- subroutine FORCE: End Slope = -0.00229237 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.781334E+00 4.785198E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306372E+01 -2.306831E+01 - --- H2O(L) 1.925333E+00 1.906573E+00 -1.240106E+02 -1.240072E+02 - --- Cl- 2.186658E-01 2.148024E-01 -7.234505E+01 -7.235975E+01 - --- OH- 1.312655E-07 1.312655E-08 -1.045728E+02 -1.068664E+02 - --- OH 1.647945E-09 1.057373E-08 -1.131156E+02 -1.112613E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082185E+02 -5.082231E+02 - --- H+ 1 1.312655E-07 1.312655E-08 -1.088013E+01 -1.319060E+01 8.557572E+00 3.950186E+00 - --- H2O 1 7.466684E-02 9.342684E-02 -1.242613E+02 -1.240417E+02 -2.507065E-01 -3.448382E-02 - --- NaCl 0 3.959684E-24 3.959684E-24 -1.561006E+02 -1.561052E+02 1.841615E+01 1.841156E+01 - --- O2 0 5.760391E-52 5.760391E-52 -1.440619E+02 -1.440665E+02 6.037931E+01 5.296437E+01 - --- Na+ 1 2.186658E-01 2.148024E-01 -1.021069E+02 -1.021216E+02 6.483724E-02 3.543137E-02 - --- H2 1 8.239725E-10 5.286865E-09 -3.803890E+01 -3.618465E+01 -1.624894E+01 -1.069284E+01 - --- Norms of Delta G(): 2.683947E+01 2.336005E+01 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306672E+01 -2.307531E+01 + --- H2O(L) 1.913081E+00 1.877841E+00 -1.237155E+02 -1.237155E+02 + --- OH- 5.446447E-44 4.418972E-42 -1.877344E+02 -1.833197E+02 + --- Cl- 1.281781E-43 1.259115E-41 -1.696091E+02 -1.650032E+02 + --- H2 5.082092E-45 3.627901E-43 -1.191156E+02 -1.148561E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082215E+02 -5.082301E+02 + --- Na+ 1 1.281781E-43 1.259115E-41 -1.993710E+02 -1.947651E+02 -1.944634E+02 -1.852515E+02 + --- H2O 1 8.691895E-02 1.221587E-01 -1.241123E+02 -1.237806E+02 -3.968102E-01 -6.505054E-02 + --- NaCl 0 3.905164E-32 3.905164E-32 -1.745382E+02 -1.745468E+02 -2.139702E-02 -2.998264E-02 + --- H+ 1 5.446447E-44 4.418972E-42 -9.625096E+01 -9.183625E+01 -1.602699E+02 -1.514405E+02 + --- OH 1 3.203980E-45 3.663027E-43 -1.953468E+02 -1.906163E+02 -1.311891E+02 -1.243288E+02 + --- O2 1 1.740051E-45 8.981940E-44 -1.291439E+02 -1.252086E+02 -1.199441E+02 -1.074898E+02 + --- Norms of Delta G(): 1.258966E+02 1.185074E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3361779E+00 - --- air = 4.0934269E+00 - --- NaCl(S) = 4.7851976E+00 + --- NaCl_electrolyte = 1.8778413E+00 + --- air = 4.1221587E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128644454499E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128672368083E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123163220058E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123241206488E+03 --- Increment counter increased, step is accepted: 7 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species) @@ -1099,298 +782,2244 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-08 -1.3127E-08 3.9502E+00 | Delta damped from -2.59261e-08 to -1.31265e-08 due to component 4 ( OH-) going neg - --- H2O 9.3427E-02 3.2303E-03 -3.4484E-02 | Normal calc: diag adjusted from 10.5557 to 10.675 due to act coeff - --- NaCl 3.9597E-24 0.0000E+00 1.8412E+01 | Skipped: IC = 0 and DG >0: 1.841E+01 - --- O2 5.7604E-52 0.0000E+00 5.2964E+01 | Skipped: IC = 0 and DG >0: 5.296E+01 - --- Na+ 2.1480E-01 -2.0852E-03 3.5431E-02 | Normal calc: diag adjusted from 7.59869 to 16.9922 due to act coeff - --- H2 5.2869E-09 1.8844E-08 -1.0693E+01 | Normal calc: diag adjusted from 5.67444e+08 to 5.67444e+08 due to act coeff + --- Na+ 1.2591E-41 1.1663E-39 -1.8525E+02 | Normal Calc + --- H2O 1.2216E-01 8.1892E-03 -6.5051E-02 | Normal Calc + --- NaCl 3.9052E-32 1.1709E-33 -2.9983E-02 | Normal Calc + --- H+ 4.4190E-42 3.3461E-40 -1.5144E+02 | Normal Calc + --- OH 3.6630E-43 3.6363E-41 -1.2433E+02 | Normal Calc + --- O2 8.9819E-44 4.8508E-42 -1.0749E+02 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-08 1.3127E-09-1.1814E-08 | initial nonpos kmoles= 0.000E+00 - --- H2O 1 9.3427E-02 9.6657E-02 3.2303E-03 | Normal Major Calc - --- NaCl 0 3.9597E-24 3.9597E-24 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-52 5.7604E-52 0.0000E+00 | minor species not considered - --- Na+ 1 2.1480E-01 2.1272E-01-2.0852E-03 | Normal Major Calc - --- H2 1 5.2869E-09 2.4131E-08 1.8844E-08 | Normal Major Calc - --- NaCl(S) c 4.7852E+00 4.7873E+00 2.0852E-03 | + --- Na+ 1 1.2591E-41 1.1789E-39 1.1663E-39 | Normal Major Calc + --- H2O 1 1.2216E-01 1.3035E-01 8.1892E-03 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered + --- H+ 1 4.4190E-42 3.3902E-40 3.3461E-40 | Normal Major Calc + --- OH 1 3.6630E-43 3.6729E-41 3.6363E-41 | Normal Major Calc + --- O2 1 8.9819E-44 4.9406E-42 4.8508E-42 | Normal Major Calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.1663E-39 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9066E+00 1.9033E+00-3.2304E-03 | - --- Cl- c 2.1480E-01 2.1272E-01-2.0852E-03 | - --- OH- c 1.3127E-08 1.3127E-09-1.1814E-08 | - --- OH c 1.0574E-08 4.8261E-08 3.7688E-08 | + --- H2O(L) c 1.8778E+00 1.8697E+00-8.1892E-03 | + --- OH- c 4.4190E-42 3.3902E-40 3.3461E-40 | + --- Cl- c 1.2591E-41 1.1789E-39 1.1663E-39 | + --- H2 c 3.6279E-43 2.8246E-41 2.7883E-41 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672368083E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673430854E+03 - --- subroutine FORCE: Beginning Slope = -0.000185523 - --- subroutine FORCE: End Slope = -2.75894e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123241206488E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243929345E+03 + --- subroutine FORCE: Beginning Slope = -0.00053271 + --- subroutine FORCE: End Slope = -1.76017e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.785198E+00 4.787283E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306831E+01 -2.306910E+01 - --- H2O(L) 1.906573E+00 1.903343E+00 -1.240072E+02 -1.240039E+02 - --- Cl- 2.148024E-01 2.127172E-01 -7.235975E+01 -7.237442E+01 - --- OH- 1.312655E-08 1.312655E-09 -1.068664E+02 -1.091681E+02 - --- OH 1.057373E-08 4.826147E-08 -1.112613E+02 -1.097438E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082231E+02 -5.082239E+02 - --- H+ 1 1.312655E-08 1.312655E-09 -1.319060E+01 -1.550908E+01 3.950186E+00 -6.732505E-01 - --- H2O 1 9.342684E-02 9.665719E-02 -1.240417E+02 -1.240085E+02 -3.448382E-02 -4.572594E-03 - --- NaCl 0 3.959684E-24 3.959684E-24 -1.561052E+02 -1.561060E+02 1.841156E+01 1.841077E+01 - --- O2 0 5.760391E-52 5.760391E-52 -1.440665E+02 -1.440673E+02 5.296437E+01 4.690027E+01 - --- Na+ 1 2.148024E-01 2.127172E-01 -1.021216E+02 -1.021363E+02 3.543137E-02 6.095652E-03 - --- H2 1 5.286865E-09 2.413074E-08 -3.618465E+01 -3.466717E+01 -1.069284E+01 -6.147009E+00 - --- Norms of Delta G(): 2.336005E+01 2.072370E+01 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307531E+01 -2.307729E+01 + --- H2O(L) 1.877841E+00 1.869652E+00 -1.237155E+02 -1.237155E+02 + --- OH- 4.418972E-42 3.390246E-40 -1.833197E+02 -1.789752E+02 + --- Cl- 1.259115E-41 1.178856E-39 -1.650032E+02 -1.604595E+02 + --- H2 3.627901E-43 2.824601E-41 -1.148561E+02 -1.105032E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082301E+02 -5.082321E+02 + --- Na+ 1 1.259115E-41 1.178856E-39 -1.947651E+02 -1.902214E+02 -1.852515E+02 -1.761642E+02 + --- H2O 1 1.221587E-01 1.303479E-01 -1.237806E+02 -1.237177E+02 -6.505054E-02 -2.149391E-03 + --- NaCl 0 3.905164E-32 3.905164E-32 -1.745468E+02 -1.745488E+02 -2.998264E-02 -3.196729E-02 + --- H+ 1 4.418972E-42 3.390246E-40 -9.183625E+01 -8.749172E+01 -1.514405E+02 -1.427514E+02 + --- OH 1 3.663027E-43 3.672948E-41 -1.906163E+02 -1.860104E+02 -1.243288E+02 -1.175465E+02 + --- O2 1 8.981940E-44 4.940635E-42 -1.252086E+02 -1.212031E+02 -1.074898E+02 -9.477851E+01 + --- Norms of Delta G(): 1.185074E+02 1.112144E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3287772E+00 - --- air = 4.0966573E+00 - --- NaCl(S) = 4.7872828E+00 + --- NaCl_electrolyte = 1.8696521E+00 + --- air = 4.1303479E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672368083E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673430854E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123241206488E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243929345E+03 --- Increment counter increased, step is accepted: 8 --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Get a new basis because OH is better 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_NaCl_ 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 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + --- Cl- | 0 0 0 0 0 1 -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 + --- Na+ | 0 0 0 0 1 0 1 0 -1 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 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + + --- NaCl(S) ( 5) remains as component 0 + --- N2 ( 4) remains as component 1 + --- H2O(L) ( 1.9) remains as component 2 + --- Cl- ( 1.2e-39) replaces OH- ( 3.4e-40) as component 3 + --- OH- ( 3.4e-40) remains as component 4 + --- OH ( 3.7e-41) replaces H2 ( 2.8e-41) 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: 5 4 1.87 1.18e-39 3.39e-40 3.67e-41 0 + --- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2 + --- 7 Na+ | 1.18e-39| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 + --- 8 H2O | 0.13| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00 + --- 9 NaCl | 3.91e-32| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + --- 10 H+ | 3.39e-40| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00 + --- 11 H2 | 2.82e-41| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00 + --- 12 O2 | 4.94e-42| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00 + ----------------------------------------------------------------------------- + --- Subroutine vcs_deltag called for all noncomponents + --- MAJOR-MINOR decision is reavaluated: All species are minor except for: + --- Major Species : Na+ + --- Major Species : H2O + --- Major Species : H+ + --- Major Species : H2 + --- Major Species : O2 + --- + --- Element Abundance check passed --- 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) + Iteration = 8, Iterations since last evaluation of optimal basis = 0 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.3127E-09 4.4187E-10 -6.7325E-01 | Normal calc: diag adjusted from 1.52363e+09 to 1.52363e+09 due to act coeff - --- H2O 9.6657E-02 4.4330E-04 -4.5726E-03 | Normal calc: diag adjusted from 10.1977 to 10.3149 due to act coeff - --- NaCl 3.9597E-24 0.0000E+00 1.8411E+01 | Skipped: IC = 0 and DG >0: 1.841E+01 - --- O2 5.7604E-52 0.0000E+00 4.6900E+01 | Skipped: IC = 0 and DG >0: 4.690E+01 - --- Na+ 2.1272E-01 -3.5717E-04 6.0957E-03 | Normal calc: diag adjusted from 7.68451 to 17.0663 due to act coeff - --- H2 2.4131E-08 4.9444E-08 -6.1470E+00 | Normal calc: diag adjusted from 1.24323e+08 to 1.24323e+08 due to act coeff + --- Na+ 1.1789E-39 1.0384E-37 -1.7616E+02 | Normal Calc + --- H2O 1.3035E-01 2.8930E-04 -2.1494E-03 | Normal Calc + --- NaCl 3.9052E-32 1.2484E-33 -3.1967E-02 | Normal Calc + --- H+ 3.3902E-40 2.4198E-38 -1.4275E+02 | Normal Calc + --- H2 2.8246E-41 1.6291E-39 -2.3509E+02 | Normal Calc + --- O2 4.9406E-42 -4.9406E-42 3.7541E+02 | Delta damped from -5.88394e-40 to -4.94064e-42 due to O2 going negative ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.3127E-09 1.7545E-09 4.4187E-10 | Normal Major Calc - --- H2O 1 9.6657E-02 9.7100E-02 4.4330E-04 | Normal Major Calc - --- NaCl 0 3.9597E-24 3.9991E-32-3.9597E-24 | minor species alternative calc - --- O2 0 5.7604E-52 5.7604E-62-5.7604E-52 | minor species alternative calc - --- Na+ 1 2.1272E-01 2.1236E-01-3.5717E-04 | Normal Major Calc - --- H2 1 2.4131E-08 7.3575E-08 4.9444E-08 | Normal Major Calc - --- NaCl(S) c 4.7873E+00 4.7876E+00 3.5717E-04 | + --- Na+ 1 1.1789E-39 1.0501E-37 1.0384E-37 | Normal Major Calc + --- H2O 1 1.3035E-01 1.3064E-01 2.8930E-04 | Normal Major Calc + --- NaCl 0 3.9052E-32 4.0320E-32 1.2685E-33 | minor species alternative calc + --- H+ 1 3.3902E-40 2.4537E-38 2.4198E-38 | Normal Major Calc + --- H2 1 2.8246E-41 1.6574E-39 1.6291E-39 | Normal Major Calc + --- O2 1 4.9406E-42 4.9406E-43-4.4466E-42 | initial nonpos kmoles= 0.000E+00 + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.2686E-33 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9033E+00 1.9029E+00-4.4340E-04 | - --- Cl- c 2.1272E-01 2.1236E-01-3.5717E-04 | - --- OH- c 1.3127E-09 1.7545E-09 4.4187E-10 | - --- OH c 4.8261E-08 1.4715E-07 9.8888E-08 | + --- H2O(L) c 1.8697E+00 1.8694E+00-2.8930E-04 | + --- Cl- c 1.1789E-39 1.0501E-37 1.0384E-37 | + --- OH- c 3.3902E-40 2.4537E-38 2.4198E-38 | + --- OH c 3.6729E-41 3.3127E-39 3.2760E-39 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673430854E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673456972E+03 - --- subroutine FORCE: Beginning Slope = -4.50847e-06 - --- subroutine FORCE: End Slope = -7.4645e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243929345E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -6.21815e-07 + --- subroutine FORCE: End Slope = -7.10763e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787283E+00 4.787640E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306910E+01 -2.306921E+01 - --- H2O(L) 1.903343E+00 1.902899E+00 -1.240039E+02 -1.240033E+02 - --- Cl- 2.127172E-01 2.123601E-01 -7.237442E+01 -7.237704E+01 - --- OH- 1.312655E-09 1.754527E-09 -1.091681E+02 -1.088779E+02 - --- OH 4.826147E-08 1.471494E-07 -1.097438E+02 -1.086291E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02 - --- H+ 1 1.312655E-09 1.754527E-09 -1.550908E+01 -1.522184E+01 -6.732505E-01 -9.635679E-02 - --- H2O 1 9.665719E-02 9.710049E-02 -1.240085E+02 -1.240040E+02 -4.572594E-03 -6.915951E-04 - --- NaCl 0 3.959684E-24 3.999130E-32 -1.561060E+02 -1.745169E+02 1.841077E+01 -1.082493E-04 - --- O2 0 5.760391E-52 5.760390E-62 -1.440673E+02 -1.670932E+02 4.690027E+01 1.941666E+01 - --- Na+ 1 2.127172E-01 2.123601E-01 -1.021363E+02 -1.021389E+02 6.095652E-03 8.432280E-04 - --- H2 1 2.413074E-08 7.357469E-08 -3.466717E+01 -3.355247E+01 -6.147009E+00 -2.804063E+00 - --- Norms of Delta G(): 2.072370E+01 8.009148E+00 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307729E+01 -2.307736E+01 + --- H2O(L) 1.869652E+00 1.869363E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 1.178856E-39 1.050149E-37 -1.604595E+02 -1.559698E+02 + --- OH- 3.390246E-40 2.453715E-38 -1.789752E+02 -1.746932E+02 + --- OH 3.672948E-41 3.312737E-39 -1.860104E+02 -1.815085E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082322E+02 + --- Na+ 1 1.178856E-39 1.050149E-37 -1.902214E+02 -1.857317E+02 -1.761642E+02 -1.671847E+02 + --- H2O 1 1.303479E-01 1.306372E-01 -1.237177E+02 -1.237155E+02 -2.149391E-03 -2.456850E-06 + --- NaCl 0 3.905164E-32 4.032019E-32 -1.745488E+02 -1.745169E+02 -3.196729E-02 -7.003970E-05 + --- H+ 1 3.390246E-40 2.453715E-38 -8.749172E+01 -8.320969E+01 -1.427514E+02 -1.341874E+02 + --- H2 1 2.824601E-41 1.657356E-39 -1.105032E+02 -1.064313E+02 -2.350930E+02 -2.220173E+02 + --- O2 1 4.940635E-42 4.940635E-43 -1.212031E+02 -1.235058E+02 3.754075E+02 3.550973E+02 + --- Norms of Delta G(): 2.031466E+02 1.920689E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3276195E+00 - --- air = 4.0971007E+00 - --- NaCl(S) = 4.7876399E+00 + --- NaCl_electrolyte = 1.8693628E+00 + --- air = 4.1306372E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673430854E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673456972E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243929345E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed + --- Noncomponent turned from major to minor: O2 + --- Equilibrium check for major species: Na+ failed ============================================================================================================== - Iteration = 9, Iterations since last evaluation of optimal basis = 8 (only major species) + Iteration = 9, Iterations since last evaluation of optimal basis = 1 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7545E-09 8.4530E-11 -9.6357E-02 | Normal calc: diag adjusted from 1.13991e+09 to 1.13991e+09 due to act coeff - --- H2O 9.7100E-02 6.7359E-05 -6.9160E-04 | Normal calc: diag adjusted from 10.1504 to 10.2672 due to act coeff - --- NaCl 3.9991E-32 4.3290E-36 -1.0825E-04 | Normal Calc - --- O2 5.7604E-62 0.0000E+00 1.9417E+01 | Skipped: IC = 0 and DG >0: 1.942E+01 - --- Na+ 2.1236E-01 -4.9374E-05 8.4323E-04 | Normal calc: diag adjusted from 7.69947 to 17.0785 due to act coeff - --- H2 7.3575E-08 6.8769E-08 -2.8041E+00 | Normal calc: diag adjusted from 4.07749e+07 to 4.07749e+07 due to act coeff + --- Na+ 1.0501E-37 8.7784E-36 -1.6718E+02 | Normal Calc + --- H2O 1.3064E-01 3.3144E-07 -2.4569E-06 | Normal Calc + --- NaCl 4.0320E-32 2.8240E-36 -7.0040E-05 | Normal Calc + --- H+ 2.4537E-38 1.6463E-36 -1.3419E+02 | Normal Calc + --- H2 1.6574E-39 1.2261E-37 -2.2202E+02 | Normal Calc + --- O2 4.9406E-43 0.0000E+00 3.5510E+02 | Skipped: IC = 0 and DG >0: 3.551E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.7545E-09 1.8391E-09 8.4530E-11 | Normal Major Calc - --- H2O 1 9.7100E-02 9.7168E-02 6.7359E-05 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-62 5.7604E-62 0.0000E+00 | minor species not considered - --- Na+ 1 2.1236E-01 2.1231E-01-4.9374E-05 | Normal Major Calc - --- H2 1 7.3575E-08 1.4234E-07 6.8769E-08 | Normal Major Calc - --- NaCl(S) c 4.7876E+00 4.7877E+00 4.9374E-05 | + --- Na+ 1 1.0501E-37 8.8835E-36 8.7784E-36 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 3.3144E-07 | Normal Major Calc + --- NaCl 0 4.0320E-32 4.0320E-32 0.0000E+00 | minor species not considered + --- H+ 1 2.4537E-38 1.6708E-36 1.6463E-36 | Normal Major Calc + --- H2 1 1.6574E-39 1.2426E-37 1.2261E-37 | Normal Major Calc + --- O2 0 4.9406E-43 4.9406E-43 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-8.7784E-36 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9029E+00 1.9028E+00-6.7497E-05 | - --- Cl- c 2.1236E-01 2.1231E-01-4.9374E-05 | - --- OH- c 1.7545E-09 1.8391E-09 8.4530E-11 | - --- OH c 1.4715E-07 2.8469E-07 1.3754E-07 | + --- H2O(L) c 1.8694E+00 1.8694E+00-3.3144E-07 | + --- Cl- c 1.0501E-37 8.8835E-36 8.7784E-36 | + --- OH- c 2.4537E-38 1.6708E-36 1.6463E-36 | + --- OH c 3.3127E-39 2.4852E-37 2.4521E-37 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673456972E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458650E+03 - --- subroutine FORCE: Beginning Slope = -2.81061e-07 - --- subroutine FORCE: End Slope = -6.94015e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -8.14294e-13 + --- subroutine FORCE: End Slope = -1.06446e-18 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787640E+00 4.787689E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306923E+01 - --- H2O(L) 1.902899E+00 1.902832E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123601E-01 2.123107E-01 -7.237704E+01 -7.237740E+01 - --- OH- 1.754527E-09 1.839058E-09 -1.088779E+02 -1.088308E+02 - --- OH 1.471494E-07 2.846881E-07 -1.086291E+02 -1.079692E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.754527E-09 1.839058E-09 -1.522184E+01 -1.517518E+01 -9.635679E-02 -2.704330E-03 - --- H2O 1 9.710049E-02 9.716785E-02 -1.240040E+02 -1.240034E+02 -6.915951E-04 -9.436152E-05 - --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.082493E-04 -1.247403E-04 - --- O2 0 5.760390E-62 5.760390E-62 -1.670932E+02 -1.670932E+02 1.941666E+01 1.677709E+01 - --- Na+ 1 2.123601E-01 2.123107E-01 -1.021389E+02 -1.021393E+02 8.432280E-04 1.285966E-04 - --- H2 1 7.357469E-08 1.423440E-07 -3.355247E+01 -3.289254E+01 -2.804063E+00 -8.244342E-01 - --- Norms of Delta G(): 8.009148E+00 6.857481E+00 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869363E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 1.050149E-37 8.883461E-36 -1.559698E+02 -1.515320E+02 + --- OH- 2.453715E-38 1.670825E-36 -1.746932E+02 -1.704723E+02 + --- OH 3.312737E-39 2.485230E-37 -1.815085E+02 -1.771908E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.050149E-37 8.883461E-36 -1.857317E+02 -1.812938E+02 -1.671847E+02 -1.583090E+02 + --- H2O 1 1.306372E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.456850E-06 -3.211653E-12 + --- NaCl 0 4.032019E-32 4.032019E-32 -1.745169E+02 -1.745169E+02 -7.003970E-05 -7.011994E-05 + --- H+ 1 2.453715E-38 1.670825E-36 -8.320969E+01 -7.898881E+01 -1.341874E+02 -1.257456E+02 + --- H2 1 1.657356E-39 1.242625E-37 -1.064313E+02 -1.021141E+02 -2.220173E+02 -2.090646E+02 + --- O2 0 4.940635E-43 4.940635E-43 -1.235058E+02 -1.235058E+02 3.550973E+02 3.378263E+02 + --- Norms of Delta G(): 1.920689E+02 1.819836E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274532E+00 - --- air = 4.0971683E+00 - --- NaCl(S) = 4.7876893E+00 + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673456972E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458650E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- Increment counter increased, step is accepted: 10 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== - Iteration = 10, Iterations since last evaluation of optimal basis = 9 (only major species) + Iteration = 10, Iterations since last evaluation of optimal basis = 2 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8391E-09 2.4867E-12 -2.7043E-03 | Normal calc: diag adjusted from 1.08751e+09 to 1.08751e+09 due to act coeff - --- H2O 9.7168E-02 9.1970E-06 -9.4362E-05 | Normal calc: diag adjusted from 10.1433 to 10.26 due to act coeff - --- NaCl 3.9991E-32 4.9885E-36 -1.2474E-04 | Normal Calc - --- O2 5.7604E-62 0.0000E+00 1.6777E+01 | Skipped: IC = 0 and DG >0: 1.678E+01 - --- Na+ 2.1231E-01 -7.5290E-06 1.2860E-04 | Normal calc: diag adjusted from 7.70154 to 17.0802 due to act coeff - --- H2 1.4234E-07 3.9118E-08 -8.2443E-01 | Normal calc: diag adjusted from 2.10757e+07 to 2.10757e+07 due to act coeff + --- Na+ 8.8835E-36 7.0317E-34 -1.5831E+02 | Normal Calc + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0320E-32 2.8272E-36 -7.0120E-05 | Normal Calc + --- H+ 1.6708E-36 1.0505E-34 -1.2575E+02 | Normal Calc + --- H2 1.2426E-37 8.6596E-36 -2.0906E+02 | Normal Calc + --- O2 4.9406E-43 0.0000E+00 3.3783E+02 | Skipped: IC = 0 and DG >0: 3.378E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8391E-09 1.8415E-09 2.4867E-12 | Normal Major Calc - --- H2O 1 9.7168E-02 9.7177E-02 9.1970E-06 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-62 5.7604E-62 0.0000E+00 | minor species not considered - --- Na+ 1 2.1231E-01 2.1230E-01-7.5290E-06 | Normal Major Calc - --- H2 1 1.4234E-07 1.8146E-07 3.9118E-08 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 7.5290E-06 | + --- Na+ 1 8.8835E-36 7.1205E-34 7.0317E-34 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0320E-32 4.0320E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.6708E-36 1.0672E-34 1.0505E-34 | Normal Major Calc + --- H2 1 1.2426E-37 8.7838E-36 8.6596E-36 | Normal Major Calc + --- O2 0 4.9406E-43 4.9406E-43 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-7.0317E-34 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-9.2752E-06 | - --- Cl- c 2.1231E-01 2.1230E-01-7.5290E-06 | - --- OH- c 1.8391E-09 1.8415E-09 2.4867E-12 | - --- OH c 2.8469E-07 3.6292E-07 7.8236E-08 | + --- H2O(L) c 1.8694E+00 1.8694E+00-1.2237E-34 | + --- Cl- c 8.8835E-36 7.1205E-34 7.0317E-34 | + --- OH- c 1.6708E-36 1.0672E-34 1.0505E-34 | + --- OH c 2.4852E-37 1.7568E-35 1.7319E-35 | --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458650E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458835E+03 - --- subroutine FORCE: Beginning Slope = -3.40861e-08 - --- subroutine FORCE: End Slope = -4.02327e-09 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -1.26337e-31 + --- subroutine FORCE: End Slope = -1.19188e-31 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787689E+00 4.787697E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902832E+00 1.902823E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123107E-01 2.123031E-01 -7.237740E+01 -7.237746E+01 - --- OH- 1.839058E-09 1.841544E-09 -1.088308E+02 -1.088294E+02 - --- OH 2.846881E-07 3.629236E-07 -1.079692E+02 -1.077264E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.839058E-09 1.841544E-09 -1.517518E+01 -1.517389E+01 -2.704330E-03 -7.372741E-05 - --- H2O 1 9.716785E-02 9.717705E-02 -1.240034E+02 -1.240033E+02 -9.436152E-05 -1.436473E-05 - --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.247403E-04 -1.270136E-04 - --- O2 0 5.760390E-62 5.760390E-62 -1.670932E+02 -1.670932E+02 1.677709E+01 1.580592E+01 - --- Na+ 1 2.123107E-01 2.123031E-01 -1.021393E+02 -1.021393E+02 1.285966E-04 1.767514E-05 - --- H2 1 1.423440E-07 1.814618E-07 -3.289254E+01 -3.264974E+01 -8.244342E-01 -9.607098E-02 - --- Norms of Delta G(): 6.857481E+00 6.452861E+00 + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 8.883461E-36 7.120495E-34 -1.515320E+02 -1.471480E+02 + --- OH- 1.670825E-36 1.067202E-34 -1.704723E+02 -1.663154E+02 + --- OH 2.485230E-37 1.756769E-35 -1.771908E+02 -1.729325E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 8.883461E-36 7.120495E-34 -1.812938E+02 -1.769099E+02 -1.583090E+02 -1.495411E+02 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032019E-32 4.032019E-32 -1.745169E+02 -1.745169E+02 -7.011994E-05 -7.011994E-05 + --- H+ 1 1.670825E-36 1.067202E-34 -7.898881E+01 -7.483192E+01 -1.257456E+02 -1.174318E+02 + --- H2 1 1.242625E-37 8.783847E-36 -1.021141E+02 -9.785580E+01 -2.090646E+02 -1.962897E+02 + --- O2 0 4.940635E-43 4.940635E-43 -1.235058E+02 -1.235058E+02 3.378263E+02 3.207931E+02 + --- Norms of Delta G(): 1.819836E+02 1.720420E+02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274289E+00 - --- air = 4.0971776E+00 - --- NaCl(S) = 4.7876969E+00 + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458650E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 11, Iterations since last evaluation of optimal basis = 10 (only major species) + Iteration = 11, Iterations since last evaluation of optimal basis = 3 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8415E-09 6.7886E-14 -7.3727E-05 | Normal calc: diag adjusted from 1.08604e+09 to 1.08604e+09 due to act coeff - --- H2O 9.7177E-02 1.4002E-06 -1.4365E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff - --- NaCl 3.9991E-32 5.0794E-36 -1.2701E-04 | Normal Calc - --- O2 5.7604E-62 0.0000E+00 1.5806E+01 | Skipped: IC = 0 and DG >0: 1.581E+01 - --- Na+ 2.1230E-01 -1.0348E-06 1.7675E-05 | Normal calc: diag adjusted from 7.70186 to 17.0805 due to act coeff - --- H2 1.8146E-07 5.8111E-09 -9.6071E-02 | Normal calc: diag adjusted from 1.65324e+07 to 1.65324e+07 due to act coeff + --- Na+ 7.1205E-34 5.3240E-32 -1.4954E+02 | Normal Calc + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0320E-32 2.8272E-36 -7.0120E-05 | Normal Calc + --- H+ 1.0672E-34 6.2662E-33 -1.1743E+02 | Normal Calc + --- H2 8.7838E-36 5.7473E-34 -1.9629E+02 | Normal Calc + --- O2 4.9406E-43 0.0000E+00 3.2079E+02 | Skipped: IC = 0 and DG >0: 3.208E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 7.1205E-34 5.3952E-32 5.3240E-32 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0320E-32 4.0323E-32 2.8273E-36 | minor species alternative calc + --- H+ 1 1.0672E-34 6.3729E-33 6.2662E-33 | Normal Major Calc + --- H2 1 8.7838E-36 5.8351E-34 5.7473E-34 | Normal Major Calc + --- O2 0 4.9406E-43 4.9406E-53-4.9406E-43 | minor species alternative calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-5.3243E-32 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-7.4156E-33 | + --- Cl- c 7.1205E-34 5.3952E-32 5.3240E-32 | + --- OH- c 1.0672E-34 6.3729E-33 6.2662E-33 | + --- OH c 1.7568E-35 1.1670E-33 1.1495E-33 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -8.81028e-30 + --- subroutine FORCE: End Slope = -8.29098e-30 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 7.120495E-34 5.395240E-32 -1.471480E+02 -1.428203E+02 + --- OH- 1.067202E-34 6.372895E-33 -1.663154E+02 -1.622258E+02 + --- OH 1.756769E-35 1.167020E-33 -1.729325E+02 -1.687363E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 7.120495E-34 5.395240E-32 -1.769099E+02 -1.725822E+02 -1.495411E+02 -1.408857E+02 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032019E-32 4.032301E-32 -1.745169E+02 -1.745168E+02 -7.011994E-05 0.000000E+00 + --- H+ 1 1.067202E-34 6.372895E-33 -7.483192E+01 -7.074232E+01 -1.174318E+02 -1.092526E+02 + --- H2 1 8.783847E-36 5.835101E-34 -9.785580E+01 -9.365966E+01 -1.962897E+02 -1.837013E+02 + --- O2 0 4.940635E-43 4.940632E-53 -1.235058E+02 -1.465316E+02 3.207931E+02 2.809827E+02 + --- Norms of Delta G(): 1.720420E+02 1.551786E+02 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 12 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 12, Iterations since last evaluation of optimal basis = 4 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 5.3952E-32 3.8006E-30 -1.4089E+02 | Normal Calc + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 6.3729E-33 3.4813E-31 -1.0925E+02 | Normal Calc + --- H2 5.8351E-34 3.5731E-32 -1.8370E+02 | Normal Calc + --- O2 4.9406E-53 0.0000E+00 2.8098E+02 | Skipped: IC = 0 and DG >0: 2.810E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8415E-09 1.8416E-09 6.7886E-14 | Normal Major Calc - --- H2O 1 9.7177E-02 9.7178E-02 1.4002E-06 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 5.7604E-62 5.7604E-62 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-1.0348E-06 | Normal Major Calc - --- H2 1 1.8146E-07 1.8727E-07 5.8111E-09 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.0348E-06 | + --- Na+ 1 5.3952E-32 3.8545E-30 3.8006E-30 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 6.3729E-33 3.5450E-31 3.4813E-31 | Normal Major Calc + --- H2 1 5.8351E-34 3.6314E-32 3.5731E-32 | Normal Major Calc + --- O2 0 4.9406E-53 4.9406E-53 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-3.8006E-30 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.4118E-06 | - --- Cl- c 2.1230E-01 2.1230E-01-1.0348E-06 | - --- OH- c 1.8415E-09 1.8416E-09 6.7886E-14 | - --- OH c 3.6292E-07 3.7455E-07 1.1622E-08 | + --- H2O(L) c 1.8694E+00 1.8694E+00-4.1959E-31 | + --- Cl- c 5.3952E-32 3.8545E-30 3.8006E-30 | + --- OH- c 6.3729E-33 3.5450E-31 3.4813E-31 | + --- OH c 1.1670E-33 7.2628E-32 7.1461E-32 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -5.80042e-28 + --- subroutine FORCE: End Slope = -5.44353e-28 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 5.395240E-32 3.854513E-30 -1.428203E+02 -1.385514E+02 + --- OH- 6.372895E-33 3.545006E-31 -1.622258E+02 -1.582071E+02 + --- OH 1.167020E-33 7.262807E-32 -1.687363E+02 -1.646054E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 5.395240E-32 3.854513E-30 -1.725822E+02 -1.683133E+02 -1.408857E+02 -1.323479E+02 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 6.372895E-33 3.545006E-31 -7.074232E+01 -6.672366E+01 -1.092526E+02 -1.012153E+02 + --- H2 1 5.835101E-34 3.631403E-32 -9.365966E+01 -8.952876E+01 -1.837013E+02 -1.713086E+02 + --- O2 0 4.940632E-53 4.940632E-53 -1.465316E+02 -1.465316E+02 2.809827E+02 2.644591E+02 + --- Norms of Delta G(): 1.551786E+02 1.455139E+02 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 13 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 13, Iterations since last evaluation of optimal basis = 5 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 3.8545E-30 2.5507E-28 -1.3235E+02 | Normal Calc + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 3.5450E-31 1.7940E-29 -1.0122E+02 | Normal Calc + --- H2 3.6314E-32 2.0736E-30 -1.7131E+02 | Normal Calc + --- O2 4.9406E-53 0.0000E+00 2.6446E+02 | Skipped: IC = 0 and DG >0: 2.645E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 3.8545E-30 2.5892E-28 2.5507E-28 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 3.5450E-31 1.8295E-29 1.7940E-29 | Normal Major Calc + --- H2 1 3.6314E-32 2.1099E-30 2.0736E-30 | Normal Major Calc + --- O2 0 4.9406E-53 4.9406E-53 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-2.5507E-28 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-2.2088E-29 | + --- Cl- c 3.8545E-30 2.5892E-28 2.5507E-28 | + --- OH- c 3.5450E-31 1.8295E-29 1.7940E-29 | + --- OH c 7.2628E-32 4.2199E-30 4.1473E-30 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -3.59288e-26 + --- subroutine FORCE: End Slope = -3.36158e-26 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 3.854513E-30 2.589229E-28 -1.385514E+02 -1.343441E+02 + --- OH- 3.545006E-31 1.829494E-29 -1.582071E+02 -1.542635E+02 + --- OH 7.262807E-32 4.219899E-30 -1.646054E+02 -1.605432E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 3.854513E-30 2.589229E-28 -1.683133E+02 -1.641060E+02 -1.323479E+02 -1.239333E+02 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 3.545006E-31 1.829494E-29 -6.672366E+01 -6.277999E+01 -1.012153E+02 -9.332796E+01 + --- H2 1 3.631403E-32 2.109950E-30 -8.952876E+01 -8.546654E+01 -1.713086E+02 -1.591220E+02 + --- O2 0 4.940632E-53 4.940632E-53 -1.465316E+02 -1.465316E+02 2.644591E+02 2.482102E+02 + --- Norms of Delta G(): 1.455139E+02 1.360133E+02 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 14 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 14, Iterations since last evaluation of optimal basis = 6 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.5892E-28 1.6045E-26 -1.2393E+02 | Normal Calc + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 1.8295E-29 8.5371E-28 -9.3328E+01 | Normal Calc + --- H2 2.1099E-30 1.1191E-28 -1.5912E+02 | Normal Calc + --- O2 4.9406E-53 0.0000E+00 2.4821E+02 | Skipped: IC = 0 and DG >0: 2.482E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.5892E-28 1.6304E-26 1.6045E-26 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.8295E-29 8.7201E-28 8.5371E-28 | Normal Major Calc + --- H2 1 2.1099E-30 1.1402E-28 1.1191E-28 | Normal Major Calc + --- O2 0 4.9406E-53 4.9406E-53 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.6045E-26 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-1.0775E-27 | + --- Cl- c 2.5892E-28 1.6304E-26 1.6045E-26 | + --- OH- c 1.8295E-29 8.7201E-28 8.5371E-28 | + --- OH c 4.2199E-30 2.2805E-28 2.2383E-28 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -2.08594e-24 + --- subroutine FORCE: End Slope = -1.94507e-24 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 2.589229E-28 1.630351E-26 -1.343441E+02 -1.302015E+02 + --- OH- 1.829494E-29 8.720097E-28 -1.542635E+02 -1.503993E+02 + --- OH 4.219899E-30 2.280461E-28 -1.605432E+02 -1.565535E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 2.589229E-28 1.630351E-26 -1.641060E+02 -1.599634E+02 -1.239333E+02 -1.156481E+02 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 1.829494E-29 8.720097E-28 -6.277999E+01 -5.891581E+01 -9.332796E+01 -8.559960E+01 + --- H2 1 2.109950E-30 1.140231E-28 -8.546654E+01 -8.147681E+01 -1.591220E+02 -1.471528E+02 + --- O2 0 4.940632E-53 4.940632E-53 -1.465316E+02 -1.465316E+02 2.482102E+02 2.322513E+02 + --- Norms of Delta G(): 1.360133E+02 1.266862E+02 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 15 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 15, Iterations since last evaluation of optimal basis = 7 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.6304E-26 9.4274E-25 -1.1565E+02 | Normal calc: diag adjusted from 1.22673e+26 to 1.22673e+26 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 8.7201E-28 3.7322E-26 -8.5600E+01 | Normal Calc + --- H2 1.1402E-28 5.5929E-27 -1.4715E+02 | Normal Calc + --- O2 4.9406E-53 0.0000E+00 2.3225E+02 | Skipped: IC = 0 and DG >0: 2.323E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.6304E-26 9.5904E-25 9.4274E-25 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc + --- H+ 1 8.7201E-28 3.8194E-26 3.7322E-26 | Normal Major Calc + --- H2 1 1.1402E-28 5.7070E-27 5.5929E-27 | Normal Major Calc + --- O2 0 4.9406E-53 4.9406E-63-4.9406E-53 | minor species alternative calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-9.4274E-25 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-4.8508E-26 | + --- Cl- c 1.6304E-26 9.5904E-25 9.4274E-25 | + --- OH- c 8.7201E-28 3.8194E-26 3.7322E-26 | + --- OH c 2.2805E-28 1.1414E-26 1.1186E-26 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -1.13043e-22 + --- subroutine FORCE: End Slope = -1.05013e-22 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 1.630351E-26 9.590389E-25 -1.302015E+02 -1.261270E+02 + --- OH- 8.720097E-28 3.819385E-26 -1.503993E+02 -1.466197E+02 + --- OH 2.280461E-28 1.141392E-26 -1.565535E+02 -1.526404E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.630351E-26 9.590389E-25 -1.599634E+02 -1.558888E+02 -1.156481E+02 -1.074990E+02 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 8.720097E-28 3.819385E-26 -5.891581E+01 -5.513619E+01 -8.559960E+01 -7.804035E+01 + --- H2 1 1.140231E-28 5.706959E-27 -8.147681E+01 -7.756377E+01 -1.471528E+02 -1.354136E+02 + --- O2 0 4.940632E-53 4.940635E-63 -1.465316E+02 -1.695575E+02 2.322513E+02 1.935733E+02 + --- Norms of Delta G(): 1.266862E+02 1.106449E+02 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 16 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 16, Iterations since last evaluation of optimal basis = 8 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 9.5904E-25 5.1548E-23 -1.0750E+02 | Normal calc: diag adjusted from 2.08542e+24 to 2.08542e+24 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 3.8194E-26 1.4903E-24 -7.8040E+01 | Normal calc: diag adjusted from 5.23644e+25 to 5.23644e+25 due to act coeff + --- H2 5.7070E-27 2.5760E-25 -1.3541E+02 | Normal Calc + --- O2 4.9406E-63 0.0000E+00 1.9357E+02 | Skipped: IC = 0 and DG >0: 1.936E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 9.5904E-25 5.2507E-23 5.1548E-23 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 3.8194E-26 1.5285E-24 1.4903E-24 | Normal Major Calc + --- H2 1 5.7070E-27 2.6331E-25 2.5760E-25 | Normal Major Calc + --- O2 0 4.9406E-63 4.9406E-63 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-5.1548E-23 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-2.0055E-24 | + --- Cl- c 9.5904E-25 5.2507E-23 5.1548E-23 | + --- OH- c 3.8194E-26 1.5285E-24 1.4903E-24 | + --- OH c 1.1414E-26 5.2661E-25 5.1520E-25 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -5.69254e-21 + --- subroutine FORCE: End Slope = -5.26591e-21 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 9.590389E-25 5.250692E-23 -1.261270E+02 -1.221242E+02 + --- OH- 3.819385E-26 1.528525E-24 -1.466197E+02 -1.429303E+02 + --- OH 1.141392E-26 5.266139E-25 -1.526404E+02 -1.488088E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 9.590389E-25 5.250692E-23 -1.558888E+02 -1.518861E+02 -1.074990E+02 -9.949349E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 3.819385E-26 1.528525E-24 -5.513619E+01 -5.144680E+01 -7.804035E+01 -7.066158E+01 + --- H2 1 5.706959E-27 2.633070E-25 -7.756377E+01 -7.373213E+01 -1.354136E+02 -1.239187E+02 + --- O2 0 4.940635E-63 4.940635E-63 -1.695575E+02 -1.695575E+02 1.935733E+02 1.782467E+02 + --- Norms of Delta G(): 1.106449E+02 1.016692E+02 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 17 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 17, Iterations since last evaluation of optimal basis = 9 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 5.2507E-23 2.6120E-21 -9.9493E+01 | Normal calc: diag adjusted from 3.80902e+22 to 3.80902e+22 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 1.5285E-24 5.4004E-23 -7.0662E+01 | Normal calc: diag adjusted from 1.30845e+24 to 1.30845e+24 due to act coeff + --- H2 2.6331E-25 1.0876E-23 -1.2392E+02 | Normal Calc + --- O2 4.9406E-63 0.0000E+00 1.7825E+02 | Skipped: IC = 0 and DG >0: 1.782E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 5.2507E-23 2.6646E-21 2.6120E-21 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.5285E-24 5.5533E-23 5.4004E-23 | Normal Major Calc + --- H2 1 2.6331E-25 1.1140E-23 1.0876E-23 | Normal Major Calc + --- O2 0 4.9406E-63 4.9406E-63 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-2.6120E-21 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-7.5756E-23 | + --- Cl- c 5.2507E-23 2.6646E-21 2.6120E-21 | + --- OH- c 1.5285E-24 5.5533E-23 5.4004E-23 | + --- OH c 5.2661E-25 2.2279E-23 2.1752E-23 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -2.65046e-19 + --- subroutine FORCE: End Slope = -2.44021e-19 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 5.250692E-23 2.664555E-21 -1.221242E+02 -1.181974E+02 + --- OH- 1.528525E-24 5.553250E-23 -1.429303E+02 -1.393376E+02 + --- OH 5.266139E-25 2.227906E-23 -1.488088E+02 -1.450639E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 5.250692E-23 2.664555E-21 -1.518861E+02 -1.479592E+02 -9.949349E+01 -9.163980E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 1.528525E-24 5.553250E-23 -5.144680E+01 -4.785414E+01 -7.066158E+01 -6.347625E+01 + --- H2 1 2.633070E-25 1.113953E-23 -7.373213E+01 -6.998720E+01 -1.239187E+02 -1.126839E+02 + --- O2 0 4.940635E-63 4.940635E-63 -1.695575E+02 -1.695575E+02 1.782467E+02 1.632670E+02 + --- Norms of Delta G(): 1.016692E+02 9.289857E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 18 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 18, Iterations since last evaluation of optimal basis = 10 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.6646E-21 1.2209E-19 -9.1640E+01 | Normal calc: diag adjusted from 7.50594e+20 to 7.50594e+20 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 5.5533E-23 1.7625E-21 -6.3476E+01 | Normal calc: diag adjusted from 3.60149e+22 to 3.60149e+22 due to act coeff + --- H2 1.1140E-23 4.1842E-22 -1.1268E+02 | Normal Calc + --- O2 4.9406E-63 0.0000E+00 1.6327E+02 | Skipped: IC = 0 and DG >0: 1.633E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.6646E-21 1.2475E-19 1.2209E-19 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 5.5533E-23 1.8180E-21 1.7625E-21 | Normal Major Calc + --- H2 1 1.1140E-23 4.2955E-22 4.1842E-22 | Normal Major Calc + --- O2 0 4.9406E-63 4.9406E-63 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.2209E-19 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-2.5993E-21 | + --- Cl- c 2.6646E-21 1.2475E-19 1.2209E-19 | + --- OH- c 5.5533E-23 1.8180E-21 1.7625E-21 | + --- OH c 2.2279E-23 8.5911E-22 8.3683E-22 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -1.13473e-17 + --- subroutine FORCE: End Slope = -1.03912e-17 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 2.664555E-21 1.247542E-19 -1.181974E+02 -1.143511E+02 + --- OH- 5.553250E-23 1.818030E-21 -1.393376E+02 -1.358491E+02 + --- OH 2.227906E-23 8.591096E-22 -1.450639E+02 -1.414116E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 2.664555E-21 1.247542E-19 -1.479592E+02 -1.441129E+02 -9.163980E+01 -8.394718E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 5.553250E-23 1.818030E-21 -4.785414E+01 -4.436560E+01 -6.347625E+01 -5.649917E+01 + --- H2 1 1.113953E-23 4.295548E-22 -6.998720E+01 -6.633495E+01 -1.126839E+02 -1.017272E+02 + --- O2 0 4.940635E-63 4.940635E-63 -1.695575E+02 -1.695575E+02 1.632670E+02 1.486580E+02 + --- Norms of Delta G(): 9.289857E+01 8.434740E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 19 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 19, Iterations since last evaluation of optimal basis = 11 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.2475E-19 5.2364E-18 -8.3947E+01 | Normal calc: diag adjusted from 1.60315e+19 to 1.60315e+19 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 1.8180E-21 5.1359E-20 -5.6499E+01 | Normal calc: diag adjusted from 1.10009e+21 to 1.10009e+21 due to act coeff + --- H2 4.2955E-22 1.4566E-20 -1.0173E+02 | Normal Calc + --- O2 4.9406E-63 0.0000E+00 1.4866E+02 | Skipped: IC = 0 and DG >0: 1.487E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.2475E-19 5.3611E-18 5.2364E-18 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc + --- H+ 1 1.8180E-21 5.3177E-20 5.1359E-20 | Normal Major Calc + --- H2 1 4.2955E-22 1.4995E-20 1.4566E-20 | Normal Major Calc + --- O2 0 4.9406E-63 4.9406E-73-4.9406E-63 | minor species alternative calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-5.2364E-18 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-8.0490E-20 | + --- Cl- c 1.2475E-19 5.3611E-18 5.2364E-18 | + --- OH- c 1.8180E-21 5.3177E-20 5.1359E-20 | + --- OH c 8.5911E-22 2.9991E-20 2.9132E-20 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -4.43963e-16 + --- subroutine FORCE: End Slope = -4.04077e-16 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 1.247542E-19 5.361136E-18 -1.143511E+02 -1.105905E+02 + --- OH- 1.818030E-21 5.317662E-20 -1.358491E+02 -1.324732E+02 + --- OH 8.591096E-22 2.999071E-20 -1.414116E+02 -1.378589E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.247542E-19 5.361136E-18 -1.441129E+02 -1.403523E+02 -8.394718E+01 -7.642601E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 1.818030E-21 5.317662E-20 -4.436560E+01 -4.098973E+01 -5.649917E+01 -4.974744E+01 + --- H2 1 4.295548E-22 1.499535E-20 -6.633495E+01 -6.278220E+01 -1.017272E+02 -9.106894E+01 + --- O2 0 4.940635E-63 4.940633E-73 -1.695575E+02 -1.925833E+02 1.486580E+02 1.114212E+02 + --- Norms of Delta G(): 8.434740E+01 6.955091E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 20 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 20, Iterations since last evaluation of optimal basis = 12 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 5.3611E-18 2.0487E-16 -7.6426E+01 | Normal calc: diag adjusted from 3.73055e+17 to 3.73055e+17 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 5.3177E-20 1.3227E-18 -4.9747E+01 | Normal calc: diag adjusted from 3.76105e+19 to 3.76105e+19 due to act coeff + --- H2 1.4995E-20 4.5520E-19 -9.1069E+01 | Normal Calc + --- O2 4.9406E-73 0.0000E+00 1.1142E+02 | Skipped: IC = 0 and DG >0: 1.114E+02 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 5.3611E-18 2.1023E-16 2.0487E-16 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 5.3177E-20 1.3759E-18 1.3227E-18 | Normal Major Calc + --- H2 1 1.4995E-20 4.7020E-19 4.5520E-19 | Normal Major Calc + --- O2 0 4.9406E-73 4.9406E-73 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-2.0487E-16 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-2.2331E-18 | + --- Cl- c 5.3611E-18 2.1023E-16 2.0487E-16 | + --- OH- c 5.3177E-20 1.3759E-18 1.3227E-18 | + --- OH c 2.9991E-20 9.4040E-19 9.1041E-19 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -1.57643e-14 + --- subroutine FORCE: End Slope = -1.42477e-14 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 5.361136E-18 2.102263E-16 -1.105905E+02 -1.069215E+02 + --- OH- 5.317662E-20 1.375877E-18 -1.324732E+02 -1.292200E+02 + --- OH 2.999071E-20 9.403980E-19 -1.378589E+02 -1.344135E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 5.361136E-18 2.102263E-16 -1.403523E+02 -1.366833E+02 -7.642601E+01 -6.908799E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 5.317662E-20 1.375877E-18 -4.098973E+01 -3.773650E+01 -4.974744E+01 -4.324098E+01 + --- H2 1 1.499535E-20 4.701990E-19 -6.278220E+01 -5.933679E+01 -9.106894E+01 -8.073269E+01 + --- O2 0 4.940633E-73 4.940633E-73 -1.925833E+02 -1.925833E+02 1.114212E+02 9.763951E+01 + --- Norms of Delta G(): 6.955091E+01 6.150091E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 21 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 21, Iterations since last evaluation of optimal basis = 13 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1023E-16 7.2621E-15 -6.9088E+01 | Normal calc: diag adjusted from 9.51356e+15 to 9.51356e+15 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 1.3759E-18 2.9747E-17 -4.3241E+01 | Normal calc: diag adjusted from 1.45362e+18 to 1.45362e+18 due to act coeff + --- H2 4.7020E-19 1.2653E-17 -8.0733E+01 | Normal Calc + --- O2 4.9406E-73 0.0000E+00 9.7640E+01 | Skipped: IC = 0 and DG >0: 9.764E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.1023E-16 7.4723E-15 7.2621E-15 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.3759E-18 3.1123E-17 2.9747E-17 | Normal Major Calc + --- H2 1 4.7020E-19 1.3124E-17 1.2653E-17 | Normal Major Calc + --- O2 0 4.9406E-73 4.9406E-73 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-7.2621E-15 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-5.5054E-17 | + --- Cl- c 2.1023E-16 7.4723E-15 7.2621E-15 | + --- OH- c 1.3759E-18 3.1123E-17 2.9747E-17 | + --- OH c 9.4040E-19 2.6247E-17 2.5307E-17 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -5.04029e-13 + --- subroutine FORCE: End Slope = -4.51854e-13 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 2.102263E-16 7.472282E-15 -1.069215E+02 -1.033507E+02 + --- OH- 1.375877E-18 3.112301E-17 -1.292200E+02 -1.261011E+02 + --- OH 9.403980E-19 2.624735E-17 -1.344135E+02 -1.310844E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 2.102263E-16 7.472282E-15 -1.366833E+02 -1.331125E+02 -6.908799E+01 -6.194645E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.197442E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 1.375877E-18 3.112301E-17 -3.773650E+01 -3.461765E+01 -4.324098E+01 -3.700327E+01 + --- H2 1 4.701990E-19 1.312368E-17 -5.933679E+01 -5.600777E+01 -8.073269E+01 -7.074564E+01 + --- O2 0 4.940633E-73 4.940633E-73 -1.925833E+02 -1.925833E+02 9.763951E+01 8.432344E+01 + --- Norms of Delta G(): 6.150091E+01 5.373080E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 22 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 22, Iterations since last evaluation of optimal basis = 14 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 7.4723E-15 2.3144E-13 -6.1946E+01 | Normal calc: diag adjusted from 2.67656e+14 to 2.67656e+14 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -3.1974E-12 | Skipped: superconverged DG = -3.197E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 3.1123E-17 5.7583E-16 -3.7003E+01 | Normal calc: diag adjusted from 6.42611e+16 to 6.42611e+16 due to act coeff + --- H2 1.3124E-17 3.0948E-16 -7.0746E+01 | Normal Calc + --- O2 4.9406E-73 0.0000E+00 8.4323E+01 | Skipped: IC = 0 and DG >0: 8.432E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 7.4723E-15 2.3891E-13 2.3144E-13 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 3.1123E-17 6.0695E-16 5.7583E-16 | Normal Major Calc + --- H2 1 1.3124E-17 3.2260E-16 3.0948E-16 | Normal Major Calc + --- O2 0 4.9406E-73 4.9406E-73 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-2.3144E-13 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-1.1948E-15 | + --- Cl- c 7.4723E-15 2.3891E-13 2.3144E-13 | + --- OH- c 3.1123E-17 6.0695E-16 5.7583E-16 | + --- OH c 2.6247E-17 6.4521E-16 6.1896E-16 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- subroutine FORCE: Beginning Slope = -1.43801e-11 + --- subroutine FORCE: End Slope = -1.27699e-11 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 7.472282E-15 2.389130E-13 -1.033507E+02 -9.988579E+01 + --- OH- 3.112301E-17 6.069495E-16 -1.261011E+02 -1.231306E+02 + --- OH 2.624735E-17 6.452092E-16 -1.310844E+02 -1.278824E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 7.472282E-15 2.389130E-13 -1.331125E+02 -1.296476E+02 -6.194645E+01 -5.501666E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.197442E-12 -2.955858E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 3.112301E-17 6.069495E-16 -3.461765E+01 -3.164715E+01 -3.700327E+01 -3.106228E+01 + --- H2 1 1.312368E-17 3.226046E-16 -5.600777E+01 -5.280576E+01 -7.074564E+01 -6.113961E+01 + --- O2 0 4.940633E-73 4.940633E-73 -1.925833E+02 -1.925833E+02 8.432344E+01 7.151540E+01 + --- Norms of Delta G(): 5.373080E+01 4.626770E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Increment counter increased, step is accepted: 23 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 23, Iterations since last evaluation of optimal basis = 15 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.3891E-13 6.5721E-12 -5.5017E+01 | Normal calc: diag adjusted from 8.37125e+12 to 8.37123e+12 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 -2.9559E-12 | Skipped: superconverged DG = -2.956E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 6.0695E-16 9.4266E-15 -3.1062E+01 | Normal calc: diag adjusted from 3.29517e+15 to 3.29517e+15 due to act coeff + --- H2 3.2260E-16 6.5746E-15 -6.1140E+01 | Normal Calc + --- O2 4.9406E-73 0.0000E+00 7.1515E+01 | Skipped: IC = 0 and DG >0: 7.152E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.3891E-13 6.8110E-12 6.5721E-12 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc + --- H+ 1 6.0695E-16 1.0034E-14 9.4266E-15 | Normal Major Calc + --- H2 1 3.2260E-16 6.8972E-15 6.5746E-15 | Normal Major Calc + --- O2 0 4.9406E-73 4.9406E-83-4.9406E-73 | minor species alternative calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-6.5721E-12 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-2.2576E-14 | + --- Cl- c 2.3891E-13 6.8110E-12 6.5721E-12 | + --- OH- c 6.0695E-16 1.0034E-14 9.4266E-15 | + --- OH c 6.4521E-16 1.3794E-14 1.3149E-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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932460E+03 + --- subroutine FORCE: Beginning Slope = -3.6227e-10 + --- subroutine FORCE: End Slope = -3.18121e-10 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 2.389130E-13 6.811021E-12 -9.988579E+01 -9.653561E+01 + --- OH- 6.069495E-16 1.003357E-14 -1.231306E+02 -1.203254E+02 + --- OH 6.452092E-16 1.379449E-14 -1.278824E+02 -1.248200E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 2.389130E-13 6.811021E-12 -1.296476E+02 -1.262975E+02 -5.501666E+01 -4.831629E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.955858E-12 4.092726E-12 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00 + --- H+ 1 6.069495E-16 1.003357E-14 -3.164715E+01 -2.884192E+01 -3.106228E+01 -2.545181E+01 + --- H2 1 3.226046E-16 6.897245E-15 -5.280576E+01 -4.974331E+01 -6.113961E+01 -5.195226E+01 + --- O2 0 4.940633E-73 4.940631E-83 -1.925833E+02 -2.156092E+02 7.151540E+01 3.623975E+01 + --- Norms of Delta G(): 4.626770E+01 3.414336E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932460E+03 + --- Increment counter increased, step is accepted: 24 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 24, Iterations since last evaluation of optimal basis = 16 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 6.8110E-12 1.6454E-10 -4.8316E+01 | Normal calc: diag adjusted from 2.93642e+11 to 2.93639e+11 due to act coeff + --- H2O 1.3064E-01 0.0000E+00 4.0927E-12 | Skipped: superconverged DG = 4.093E-12 + --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 + --- H+ 1.0034E-14 1.2769E-13 -2.5452E+01 | Normal calc: diag adjusted from 1.99331e+14 to 1.99331e+14 due to act coeff + --- H2 6.8972E-15 1.1944E-13 -5.1952E+01 | Normal Calc + --- O2 4.9406E-83 0.0000E+00 3.6240E+01 | Skipped: IC = 0 and DG >0: 3.624E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 6.8110E-12 1.7135E-10 1.6454E-10 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.0034E-14 1.3772E-13 1.2769E-13 | Normal Major Calc + --- H2 1 6.8972E-15 1.2634E-13 1.1944E-13 | Normal Major Calc + --- O2 0 4.9406E-83 4.9406E-83 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.6454E-10 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00-3.6657E-13 | + --- Cl- c 6.8110E-12 1.7135E-10 1.6454E-10 | + --- OH- c 1.0034E-14 1.3772E-13 1.2769E-13 | + --- OH c 1.3794E-14 2.5268E-13 2.3888E-13 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932460E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932531E+03 + --- subroutine FORCE: Beginning Slope = -7.95956e-09 + --- subroutine FORCE: End Slope = -6.89651e-09 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 6.811021E-12 1.713540E-10 -9.653561E+01 -9.331049E+01 + --- OH- 1.003357E-14 1.377198E-13 -1.203254E+02 -1.177062E+02 + --- OH 1.379449E-14 2.526795E-13 -1.248200E+02 -1.219121E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 6.811021E-12 1.713540E-10 -1.262975E+02 -1.230723E+02 -4.831629E+01 -4.186604E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 4.092726E-12 1.801652E-10 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 -8.526513E-14 + --- H+ 1 1.003357E-14 1.377198E-13 -2.884192E+01 -2.622270E+01 -2.545181E+01 -2.021338E+01 + --- H2 1 6.897245E-15 1.263397E-13 -4.974331E+01 -4.683546E+01 -5.195226E+01 -4.322870E+01 + --- O2 0 4.940631E-83 4.940631E-83 -2.156092E+02 -2.156092E+02 3.623975E+01 2.460834E+01 + --- Norms of Delta G(): 3.414336E+01 2.779580E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932460E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243932531E+03 + --- Increment counter increased, step is accepted: 25 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 25, Iterations since last evaluation of optimal basis = 17 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.7135E-10 3.5871E-09 -4.1866E+01 | Normal calc: diag adjusted from 1.16717e+10 to 1.16713e+10 due to act coeff + --- H2O 1.3064E-01 -2.4305E-11 1.8017E-10 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 -8.5265E-14 | Skipped: superconverged DG = -8.527E-14 + --- H+ 1.3772E-13 1.3919E-12 -2.0213E+01 | Normal calc: diag adjusted from 1.45222e+13 to 1.45222e+13 due to act coeff + --- H2 1.2634E-13 1.8205E-12 -4.3229E+01 | Normal Calc + --- O2 4.9406E-83 0.0000E+00 2.4608E+01 | Skipped: IC = 0 and DG >0: 2.461E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.7135E-10 3.7585E-09 3.5871E-09 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-2.4305E-11 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.3772E-13 1.5296E-12 1.3919E-12 | Normal Major Calc + --- H2 1 1.2634E-13 1.9468E-12 1.8205E-12 | Normal Major Calc + --- O2 0 4.9406E-83 4.9406E-83 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-3.5871E-09 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00 1.9272E-11 | + --- Cl- c 1.7135E-10 3.7585E-09 3.5871E-09 | + --- OH- c 1.3772E-13 1.5296E-12 1.3919E-12 | + --- OH c 2.5268E-13 3.8937E-12 3.6410E-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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932531E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243933874E+03 + --- subroutine FORCE: Beginning Slope = -1.50285e-07 + --- subroutine FORCE: End Slope = -1.28111e-07 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 1.713540E-10 3.758462E-09 -9.331049E+01 -9.022276E+01 + --- OH- 1.377198E-13 1.529611E-12 -1.177062E+02 -1.152989E+02 + --- OH 2.526795E-13 3.893681E-12 -1.219121E+02 -1.191771E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.713540E-10 3.758462E-09 -1.230723E+02 -1.199846E+02 -4.186604E+01 -3.569059E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.801652E-10 3.837442E-09 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -8.526513E-14 4.490630E-12 + --- H+ 1 1.377198E-13 1.529611E-12 -2.622270E+01 -2.381546E+01 -2.021338E+01 -1.539890E+01 + --- H2 1 1.263397E-13 1.946841E-12 -4.683546E+01 -4.410047E+01 -4.322870E+01 -3.502374E+01 + --- O2 0 4.940631E-83 4.940631E-83 -2.156092E+02 -2.156092E+02 2.460834E+01 1.366838E+01 + --- Norms of Delta G(): 2.779580E+01 2.207726E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693625E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 5.0000000E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932531E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243933874E+03 + --- Increment counter increased, step is accepted: 26 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 26, Iterations since last evaluation of optimal basis = 18 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 3.7585E-09 6.7084E-08 -3.5691E+01 | Normal calc: diag adjusted from 5.32133e+08 to 5.32028e+08 due to act coeff + --- H2O 1.3064E-01 -5.1769E-10 3.8374E-09 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 4.4906E-12 | Skipped: superconverged DG = 4.491E-12 + --- H+ 1.5296E-12 1.1777E-11 -1.5399E+01 | Normal calc: diag adjusted from 1.30752e+12 to 1.30752e+12 due to act coeff + --- H2 1.9468E-12 2.2729E-11 -3.5024E+01 | Normal Calc + --- O2 4.9406E-83 0.0000E+00 1.3668E+01 | Skipped: IC = 0 and DG >0: 1.367E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 3.7585E-09 7.0842E-08 6.7084E-08 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-5.1769E-10 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.5296E-12 1.3307E-11 1.1777E-11 | Normal Major Calc + --- H2 1 1.9468E-12 2.4675E-11 2.2729E-11 | Normal Major Calc + --- O2 0 4.9406E-83 4.9406E-83 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-6.7084E-08 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00 4.6045E-10 | + --- Cl- c 3.7585E-09 7.0842E-08 6.7084E-08 | + --- OH- c 1.5296E-12 1.3307E-11 1.1777E-11 | + --- OH c 3.8937E-12 4.9351E-11 4.5457E-11 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243933874E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243955007E+03 + --- subroutine FORCE: Beginning Slope = -2.39525e-06 + --- subroutine FORCE: End Slope = -2.00122e-06 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 3.758462E-09 7.084247E-08 -9.022276E+01 -8.728762E+01 + --- OH- 1.529611E-12 1.330678E-11 -1.152989E+02 -1.131370E+02 + --- OH 3.893681E-12 4.935077E-11 -1.191771E+02 -1.166375E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 3.758462E-09 7.084247E-08 -1.199846E+02 -1.170495E+02 -3.569059E+01 -2.982031E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 3.837442E-09 7.172578E-08 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 4.490630E-12 1.132889E-10 + --- H+ 1 1.529611E-12 1.330678E-11 -2.381546E+01 -2.165351E+01 -1.539890E+01 -1.107499E+01 + --- H2 1 1.946841E-12 2.467539E-11 -4.410047E+01 -4.156087E+01 -3.502374E+01 -2.740494E+01 + --- O2 0 4.940631E-83 4.940631E-83 -2.156092E+02 -2.156092E+02 1.366838E+01 3.509991E+00 + --- Norms of Delta G(): 2.207726E+01 1.720105E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693626E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 4.9999999E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243933874E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123243955007E+03 + --- Increment counter increased, step is accepted: 27 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 27, Iterations since last evaluation of optimal basis = 19 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 7.0842E-08 1.0572E-06 -2.9820E+01 | Normal calc: diag adjusted from 2.82317e+07 to 2.82077e+07 due to act coeff + --- H2O 1.3064E-01 -9.6761E-09 7.1726E-08 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 1.1329E-10 | Skipped: IC = 0 and DG >0: 1.133E-10 + --- H+ 1.3307E-11 7.3686E-11 -1.1075E+01 | Normal calc: diag adjusted from 1.50299e+11 to 1.50299e+11 due to act coeff + --- H2 2.4675E-11 2.2541E-10 -2.7405E+01 | Normal Calc + --- O2 4.9406E-83 0.0000E+00 3.5100E+00 | Skipped: IC = 0 and DG >0: 3.510E+00 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 7.0842E-08 1.1280E-06 1.0572E-06 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-9.6761E-09 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc + --- H+ 1 1.3307E-11 8.6993E-11 7.3686E-11 | Normal Major Calc + --- H2 1 2.4675E-11 2.5008E-10 2.2541E-10 | Normal Major Calc + --- O2 0 4.9406E-83 1.4771E-84-4.7929E-83 | minor species alternative calc + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.0572E-06 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00 9.1516E-09 | + --- Cl- c 7.0842E-08 1.1280E-06 1.0572E-06 | + --- OH- c 1.3307E-11 8.6993E-11 7.3686E-11 | + --- OH c 4.9351E-11 5.0017E-10 4.5082E-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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243955007E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123244229082E+03 + --- subroutine FORCE: Beginning Slope = -3.15321e-05 + --- subroutine FORCE: End Slope = -2.5689e-05 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 5.000000E+00 4.999999E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 7.084247E-08 1.128011E-06 -8.728762E+01 -8.452491E+01 + --- OH- 1.330678E-11 8.699302E-11 -1.131370E+02 -1.112645E+02 + --- OH 4.935077E-11 5.001691E-10 -1.166375E+02 -1.143216E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 7.084247E-08 1.128011E-06 -1.170495E+02 -1.142868E+02 -2.982031E+01 -2.429489E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 7.172578E-08 1.128304E-06 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.132889E-10 2.292097E-09 + --- H+ 1 1.330678E-11 8.699302E-11 -2.165351E+01 -1.978099E+01 -1.107499E+01 -7.329963E+00 + --- H2 1 2.467539E-11 2.500846E-10 -4.156087E+01 -3.924488E+01 -2.740494E+01 -2.045696E+01 + --- O2 0 4.940631E-83 1.477110E-84 -2.156092E+02 -2.191192E+02 3.509991E+00 -9.263974E+00 + --- Norms of Delta G(): 1.720105E+01 1.383401E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693647E+00 + --- air = 4.1306375E+00 + --- NaCl(S) = 4.9999989E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123243955007E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123244229082E+03 + --- Increment counter increased, step is accepted: 28 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 28, Iterations since last evaluation of optimal basis = 20 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.1280E-06 1.3748E-05 -2.4295E+01 | Normal calc: diag adjusted from 1.77303e+06 to 1.7671e+06 due to act coeff + --- H2O 1.3064E-01 -1.5221E-07 1.1283E-06 | Normal calc: diag adjusted from 7.41268 to 7.41268 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 2.2921E-09 | Skipped: IC = 0 and DG >0: 2.292E-09 + --- H+ 8.6993E-11 3.1883E-10 -7.3300E+00 | Normal calc: diag adjusted from 2.29904e+10 to 2.29903e+10 due to act coeff + --- H2 2.5008E-10 1.7053E-09 -2.0457E+01 | Normal Calc + --- O2 1.4771E-84 1.3684E-83 -9.2640E+00 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.1280E-06 1.4876E-05 1.3748E-05 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-1.5221E-07 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 8.6993E-11 4.0582E-10 3.1883E-10 | Normal Major Calc + --- H2 1 2.5008E-10 1.9554E-09 1.7053E-09 | Normal Major Calc + --- O2 0 1.4771E-84 1.4771E-84 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.3748E-05 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00 1.4848E-07 | + --- Cl- c 1.1280E-06 1.4876E-05 1.3748E-05 | + --- OH- c 8.6993E-11 4.0582E-10 3.1883E-10 | + --- OH c 5.0017E-10 3.9108E-09 3.4106E-09 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123244229082E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123247079927E+03 + --- subroutine FORCE: Beginning Slope = -0.000334054 + --- subroutine FORCE: End Slope = -0.000263593 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.999999E+00 4.999985E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869362E+00 1.869363E+00 -1.237155E+02 -1.237155E+02 + --- Cl- 1.128011E-06 1.487645E-05 -8.452491E+01 -8.196283E+01 + --- OH- 8.699302E-11 4.058209E-10 -1.112645E+02 -1.097417E+02 + --- OH 5.001691E-10 3.910816E-09 -1.143216E+02 -1.122650E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.128011E-06 1.487645E-05 -1.142868E+02 -1.117247E+02 -2.429489E+01 -1.917072E+01 + --- H2O 1 1.306375E-01 1.306374E-01 -1.237155E+02 -1.237155E+02 1.128304E-06 1.458563E-05 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.292097E-09 3.790328E-08 + --- H+ 1 8.699302E-11 4.058209E-10 -1.978099E+01 -1.825801E+01 -7.329963E+00 -4.284166E+00 + --- H2 1 2.500846E-10 1.955408E-09 -3.924488E+01 -3.718832E+01 -2.045696E+01 -1.428727E+01 + --- O2 0 1.477110E-84 1.477110E-84 -2.191192E+02 -2.191192E+02 -9.263974E+00 -1.749022E+01 + --- Norms of Delta G(): 1.383401E+01 1.221955E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8693924E+00 + --- air = 4.1306374E+00 + --- NaCl(S) = 4.9999851E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123244229082E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123247079927E+03 + --- Increment counter increased, step is accepted: 29 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 29, Iterations since last evaluation of optimal basis = 21 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.4876E-05 1.4428E-04 -1.9171E+01 | Normal calc: diag adjusted from 134439 to 132875 due to act coeff + --- H2O 1.3064E-01 -1.9677E-06 1.4586E-05 | Normal calc: diag adjusted from 7.41269 to 7.41269 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 3.7903E-08 | Skipped: IC = 0 and DG >0: 3.790E-08 + --- H+ 4.0582E-10 8.6930E-10 -4.2842E+00 | Normal calc: diag adjusted from 4.92828e+09 to 4.92828e+09 due to act coeff + --- H2 1.9554E-09 9.3125E-09 -1.4287E+01 | Normal calc: diag adjusted from 1.53421e+09 to 1.53421e+09 due to act coeff + --- O2 1.4771E-84 2.5835E-83 -1.7490E+01 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.4876E-05 1.5915E-04 1.4428E-04 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-1.9677E-06 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 4.0582E-10 1.2751E-09 8.6930E-10 | Normal Major Calc + --- H2 1 1.9554E-09 1.1268E-08 9.3125E-09 | Normal Major Calc + --- O2 0 1.4771E-84 1.4771E-84 0.0000E+00 | minor species not considered + --- NaCl(S) c 5.0000E+00 4.9998E+00-1.4428E-04 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00 1.9482E-06 | + --- Cl- c 1.4876E-05 1.5915E-04 1.4428E-04 | + --- OH- c 4.0582E-10 1.2751E-09 8.6930E-10 | + --- OH c 3.9108E-09 2.2536E-08 1.8625E-08 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123247079927E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123270167051E+03 + --- subroutine FORCE: Beginning Slope = -0.00276602 + --- subroutine FORCE: End Slope = -0.0020964 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.999985E+00 4.999841E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869363E+00 1.869365E+00 -1.237155E+02 -1.237157E+02 + --- Cl- 1.487645E-05 1.591530E-04 -8.196283E+01 -7.964236E+01 + --- OH- 4.058209E-10 1.275123E-09 -1.097417E+02 -1.086469E+02 + --- OH 3.910816E-09 2.253577E-08 -1.122650E+02 -1.105136E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.487645E-05 1.591530E-04 -1.117247E+02 -1.094042E+02 -1.917072E+01 -1.452980E+01 + --- H2O 1 1.306374E-01 1.306354E-01 -1.237155E+02 -1.237155E+02 1.458563E-05 1.504938E-04 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.790328E-08 5.074965E-07 + --- H+ 1 4.058209E-10 1.275123E-09 -1.825801E+01 -1.716135E+01 -4.284166E+00 -2.092549E+00 + --- H2 1 1.955408E-09 1.126789E-08 -3.718832E+01 -3.543696E+01 -1.428727E+01 -9.032891E+00 + --- O2 0 1.477110E-84 1.477110E-84 -2.191192E+02 -2.191192E+02 -1.749022E+01 -2.449596E+01 + --- Norms of Delta G(): 1.221955E+01 1.222797E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8696829E+00 + --- air = 4.1306354E+00 + --- NaCl(S) = 4.9998408E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123247079927E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123270167051E+03 + --- Increment counter increased, step is accepted: 30 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 30, Iterations since last evaluation of optimal basis = 22 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.5915E-04 1.1963E-03 -1.4530E+01 | Normal calc: diag adjusted from 12564.4 to 12145.6 due to act coeff + --- H2O 1.3064E-01 -2.0302E-05 1.5049E-04 | Normal calc: diag adjusted from 7.41289 to 7.41289 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 5.0750E-07 | Skipped: IC = 0 and DG >0: 5.075E-07 + --- H+ 1.2751E-09 1.3341E-09 -2.0925E+00 | Normal calc: diag adjusted from 1.56848e+09 to 1.56848e+09 due to act coeff + --- H2 1.1268E-08 3.3927E-08 -9.0329E+00 | Normal calc: diag adjusted from 2.66243e+08 to 2.66243e+08 due to act coeff + --- O2 1.4771E-84 3.6183E-83 -2.4496E+01 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.5915E-04 1.3555E-03 1.1963E-03 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3062E-01-2.0302E-05 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.2751E-09 2.6093E-09 1.3341E-09 | Normal Major Calc + --- H2 1 1.1268E-08 4.5195E-08 3.3927E-08 | Normal Major Calc + --- O2 0 1.4771E-84 1.4771E-84 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.9998E+00 4.9986E+00-1.1963E-03 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8694E+00 2.0232E-05 | + --- Cl- c 1.5915E-04 1.3555E-03 1.1963E-03 | + --- OH- c 1.2751E-09 2.6093E-09 1.3341E-09 | + --- OH c 2.2536E-08 9.0390E-08 6.7854E-08 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123270167051E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123411435154E+03 + --- subroutine FORCE: Beginning Slope = -0.0173824 + --- subroutine FORCE: End Slope = -0.0125177 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.999841E+00 4.998645E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 + --- H2O(L) 1.869365E+00 1.869385E+00 -1.237157E+02 -1.237169E+02 + --- Cl- 1.591530E-04 1.355459E-03 -7.964236E+01 -7.760918E+01 + --- OH- 1.275123E-09 2.609252E-09 -1.086469E+02 -1.080433E+02 + --- OH 2.253577E-08 9.039017E-08 -1.105136E+02 -1.091246E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 + --- Na+ 1 1.591530E-04 1.355459E-03 -1.094042E+02 -1.073710E+02 -1.452980E+01 -1.046344E+01 + --- H2O 1 1.306354E-01 1.306151E-01 -1.237155E+02 -1.237157E+02 1.504938E-04 1.206932E-03 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 5.074965E-07 5.397766E-06 + --- H+ 1 1.275123E-09 2.609252E-09 -1.716135E+01 -1.654296E+01 -2.092549E+00 -8.693450E-01 + --- H2 1 1.126789E-08 4.519509E-08 -3.543696E+01 -3.404793E+01 -9.032891E+00 -4.863368E+00 + --- O2 0 1.477110E-84 1.477110E-84 -2.191192E+02 -2.191192E+02 -2.449596E+01 -3.005451E+01 + --- Norms of Delta G(): 1.222797E+01 1.314766E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8720957E+00 + --- air = 4.1306152E+00 + --- NaCl(S) = 4.9986445E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123270167051E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123411435154E+03 + --- Increment counter increased, step is accepted: 31 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 31, Iterations since last evaluation of optimal basis = 23 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.3555E-03 7.6228E-03 -1.0463E+01 | Normal calc: diag adjusted from 1473.38 to 1372.64 due to act coeff + --- H2O 1.3062E-01 -1.6278E-04 1.2069E-03 | Normal calc: diag adjusted from 7.41476 to 7.41471 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 5.3978E-06 | Skipped: IC = 0 and DG >0: 5.398E-06 + --- H+ 2.6093E-09 1.1342E-09 -8.6934E-01 | Normal calc: diag adjusted from 7.66503e+08 to 7.66503e+08 due to act coeff + --- H2 4.5195E-08 7.3267E-08 -4.8634E+00 | Normal calc: diag adjusted from 6.63789e+07 to 6.63789e+07 due to act coeff + --- O2 1.4771E-84 4.4394E-83 -3.0055E+01 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.3555E-03 8.9783E-03 7.6228E-03 | Normal Major Calc + --- H2O 1 1.3062E-01 1.3045E-01-1.6278E-04 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32-2.1765E-37 | minor species alternative calc + --- H+ 1 2.6093E-09 3.7434E-09 1.1342E-09 | Normal Major Calc + --- H2 1 4.5195E-08 1.1846E-07 7.3267E-08 | Normal Major Calc + --- O2 0 1.4771E-84 1.6669E-71 1.6669E-71 | minor species alternative calc + --- NaCl(S) c 4.9986E+00 4.9910E+00-7.6228E-03 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8694E+00 1.8695E+00 1.6263E-04 | + --- Cl- c 1.3555E-03 8.9783E-03 7.6228E-03 | + --- OH- c 2.6093E-09 3.7434E-09 1.1342E-09 | + --- OH c 9.0390E-08 2.3692E-07 1.4653E-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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123411435154E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2124036905784E+03 + --- subroutine FORCE: Beginning Slope = -0.0797618 + --- subroutine FORCE: End Slope = -0.0532858 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.998645E+00 4.991022E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307732E+01 + --- H2O(L) 1.869385E+00 1.869547E+00 -1.237169E+02 -1.237244E+02 + --- Cl- 1.355459E-03 8.978306E-03 -7.760918E+01 -7.587251E+01 + --- OH- 2.609252E-09 3.743422E-09 -1.080433E+02 -1.078575E+02 + --- OH 9.039017E-08 2.369237E-07 -1.091246E+02 -1.081610E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082321E+02 + --- Na+ 1 1.355459E-03 8.978306E-03 -1.073710E+02 -1.056344E+02 -1.046344E+01 -6.990093E+00 + --- H2O 1 1.306151E-01 1.304523E-01 -1.237157E+02 -1.237169E+02 1.206932E-03 7.471845E-03 + --- NaCl 0 4.032301E-32 4.032280E-32 -1.745168E+02 -1.745167E+02 5.397766E-06 3.935463E-05 + --- H+ 1 2.609252E-09 3.743422E-09 -1.654296E+01 -1.626830E+01 -8.693450E-01 -4.014913E-01 + --- H2 1 4.519509E-08 1.184619E-07 -3.404793E+01 -3.308429E+01 -4.863368E+00 -1.957496E+00 + --- O2 0 1.477110E-84 1.666946E-71 -2.191192E+02 -1.890646E+02 -3.005451E+01 -3.869474E+00 + --- Norms of Delta G(): 1.314766E+01 3.362223E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.8875040E+00 + --- air = 4.1304527E+00 + --- NaCl(S) = 4.9910217E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2123411435154E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2124036905784E+03 + --- 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: Na+ failed + +============================================================================================================== + Iteration = 32, Iterations since last evaluation of optimal basis = 24 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 8.9783E-03 3.4285E-02 -6.9901E+00 | Normal calc: diag adjusted from 220.64 to 203.882 due to act coeff + --- H2O 1.3045E-01 -1.0059E-03 7.4718E-03 | Normal calc: diag adjusted from 7.42862 to 7.42823 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 3.9355E-05 | Skipped: IC = 0 and DG >0: 3.935E-05 + --- H+ 3.7434E-09 7.5148E-10 -4.0149E-01 | Normal calc: diag adjusted from 5.3427e+08 to 5.3427e+08 due to act coeff + --- H2 1.1846E-07 7.7296E-08 -1.9575E+00 | Normal calc: diag adjusted from 2.53246e+07 to 2.53246e+07 due to act coeff + --- O2 1.6669E-71 6.4502E-71 -3.8695E+00 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 8.9783E-03 4.3263E-02 3.4285E-02 | Normal Major Calc + --- H2O 1 1.3045E-01 1.2945E-01-1.0059E-03 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 3.7434E-09 4.4949E-09 7.5148E-10 | Normal Major Calc + --- H2 1 1.1846E-07 1.9576E-07 7.7296E-08 | Normal Major Calc + --- O2 0 1.6669E-71 1.6669E-71 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.9910E+00 4.9567E+00-3.4285E-02 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8695E+00 1.8706E+00 1.0057E-03 | + --- Cl- c 8.9783E-03 4.3263E-02 3.4285E-02 | + --- OH- c 3.7434E-09 4.4949E-09 7.5148E-10 | + --- OH c 2.3692E-07 3.9152E-07 1.5459E-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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2124036905784E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2125804647719E+03 + --- subroutine FORCE: Beginning Slope = -0.239663 + --- subroutine FORCE: End Slope = -0.137977 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.991022E+00 4.956737E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307732E+01 -2.307707E+01 + --- H2O(L) 1.869547E+00 1.870553E+00 -1.237244E+02 -1.237594E+02 + --- Cl- 8.978306E-03 4.326329E-02 -7.587251E+01 -7.438916E+01 + --- OH- 3.743422E-09 4.494898E-09 -1.078575E+02 -1.078550E+02 + --- OH 2.369237E-07 3.915162E-07 -1.081610E+02 -1.076584E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082319E+02 + --- Na+ 1 8.978306E-03 4.326329E-02 -1.056344E+02 -1.041510E+02 -6.990093E+00 -4.023389E+00 + --- H2O 1 1.304523E-01 1.294465E-01 -1.237169E+02 -1.237244E+02 7.471845E-03 3.497223E-02 + --- NaCl 0 4.032280E-32 4.032280E-32 -1.745167E+02 -1.745165E+02 3.935463E-05 2.828538E-04 + --- H+ 1 3.743422E-09 4.494898E-09 -1.626830E+01 -1.589200E+01 -4.014913E-01 1.233810E-02 + --- H2 1 1.184619E-07 1.957581E-07 -3.308429E+01 -3.258175E+01 -1.957496E+00 -3.799053E-01 + --- O2 0 1.666946E-71 1.666946E-71 -1.890646E+02 -1.890644E+02 -3.869474E+00 -5.949354E+00 + --- Norms of Delta G(): 3.362223E+00 2.936216E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 1.9570797E+00 + --- air = 4.1294471E+00 + --- NaCl(S) = 4.9567367E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2124036905784E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2125804647719E+03 + --- Increment counter increased, step is accepted: 33 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 33, Iterations since last evaluation of optimal basis = 25 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 4.3263E-02 8.6542E-02 -4.0234E+00 | Normal calc: diag adjusted from 44.1847 to 46.4905 due to act coeff + --- H2O 1.2945E-01 -4.6581E-03 3.4972E-02 | Normal calc: diag adjusted from 7.50667 to 7.50791 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 2.8285E-04 | Skipped: IC = 0 and DG >0: 2.829E-04 + --- H+ 4.4949E-09 -2.7729E-11 1.2338E-02 | Normal calc: diag adjusted from 4.44949e+08 to 4.44949e+08 due to act coeff + --- H2 1.9576E-07 2.4790E-08 -3.7991E-01 | Normal calc: diag adjusted from 1.5325e+07 to 1.5325e+07 due to act coeff + --- O2 1.6669E-71 9.9173E-71 -5.9494E+00 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 4.3263E-02 1.2981E-01 8.6542E-02 | Normal Major Calc + --- H2O 1 1.2945E-01 1.2479E-01-4.6581E-03 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 4.4949E-09 4.4672E-09-2.7729E-11 | Normal Major Calc + --- H2 1 1.9576E-07 2.2055E-07 2.4790E-08 | Normal Major Calc + --- O2 0 1.6669E-71 1.6669E-71 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.9567E+00 4.8702E+00-8.6542E-02 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8706E+00 1.8752E+00 4.6580E-03 | + --- Cl- c 4.3263E-02 1.2981E-01 8.6542E-02 | + --- OH- c 4.4949E-09 4.4672E-09-2.7729E-11 | + --- OH c 3.9152E-07 4.4110E-07 4.9580E-08 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2125804647719E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128061414969E+03 + --- subroutine FORCE: Beginning Slope = -0.348356 + --- subroutine FORCE: End Slope = -0.130673 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.956737E+00 4.870194E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307707E+01 -2.307595E+01 + --- H2O(L) 1.870553E+00 1.875211E+00 -1.237594E+02 -1.238684E+02 + --- Cl- 4.326329E-02 1.298055E-01 -7.438916E+01 -7.312951E+01 + --- OH- 4.494898E-09 4.467169E-09 -1.078550E+02 -1.079464E+02 + --- OH 3.915162E-07 4.410959E-07 -1.076584E+02 -1.075381E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082319E+02 -5.082308E+02 + --- Na+ 1 4.326329E-02 1.298055E-01 -1.041510E+02 -1.028914E+02 -4.023389E+00 -1.504097E+00 + --- H2O 1 1.294465E-01 1.247884E-01 -1.237244E+02 -1.237599E+02 3.497223E-02 1.084653E-01 + --- NaCl 0 4.032280E-32 4.032280E-32 -1.745165E+02 -1.745154E+02 2.828538E-04 1.411481E-03 + --- H+ 1 4.494898E-09 4.467169E-09 -1.589200E+01 -1.508808E+01 1.233810E-02 8.339246E-01 + --- H2 1 1.957581E-07 2.205479E-07 -3.258175E+01 -3.246139E+01 -3.799053E-01 1.992113E-01 + --- O2 0 1.666946E-71 1.666946E-71 -1.890644E+02 -1.890632E+02 -5.949354E+00 -6.647706E+00 + --- Norms of Delta G(): 2.936216E+00 2.804793E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.1348222E+00 + --- air = 4.1247891E+00 + --- NaCl(S) = 4.8701945E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2125804647719E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128061414969E+03 + --- Increment counter increased, step is accepted: 34 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 34, Iterations since last evaluation of optimal basis = 26 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 1.2981E-01 7.0641E-02 -1.5041E+00 | Normal calc: diag adjusted from 13.534 to 21.292 due to act coeff + --- H2O 1.2479E-01 -1.3777E-02 1.0847E-01 | Normal calc: diag adjusted from 7.83598 to 7.87315 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 1.4115E-03 | Skipped: IC = 0 and DG >0: 1.411E-03 + --- H+ 4.4672E-09 -1.8626E-09 8.3392E-01 | Normal calc: diag adjusted from 4.47711e+08 to 4.47711e+08 due to act coeff + --- H2 2.2055E-07 -1.4645E-08 1.9921E-01 | Normal calc: diag adjusted from 1.36025e+07 to 1.36025e+07 due to act coeff + --- O2 1.6669E-71 1.1081E-70 -6.6477E+00 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 1.2981E-01 2.0045E-01 7.0641E-02 | Normal Major Calc + --- H2O 1 1.2479E-01 1.1101E-01-1.3777E-02 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered + --- H+ 1 4.4672E-09 2.6045E-09-1.8626E-09 | Normal Major Calc + --- H2 1 2.2055E-07 2.0590E-07-1.4645E-08 | Normal Major Calc + --- O2 0 1.6669E-71 1.6669E-71 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.8702E+00 4.7996E+00-7.0641E-02 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8752E+00 1.8890E+00 1.3777E-02 | + --- Cl- c 1.2981E-01 2.0045E-01 7.0641E-02 | + --- OH- c 4.4672E-09 2.6045E-09-1.8626E-09 | + --- OH c 4.4110E-07 4.1181E-07-2.9290E-08 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128061414969E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128655084713E+03 + --- subroutine FORCE: Beginning Slope = -0.107746 + --- subroutine FORCE: End Slope = -0.014158 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.870194E+00 4.799553E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307595E+01 -2.307260E+01 + --- H2O(L) 1.875211E+00 1.888988E+00 -1.238684E+02 -1.239838E+02 + --- Cl- 1.298055E-01 2.004470E-01 -7.312951E+01 -7.246693E+01 + --- OH- 4.467169E-09 2.604528E-09 -1.079464E+02 -1.084799E+02 + --- OH 4.410959E-07 4.118054E-07 -1.075381E+02 -1.076034E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082308E+02 -5.082274E+02 + --- Na+ 1 1.298055E-01 2.004470E-01 -1.028914E+02 -1.022288E+02 -1.504097E+00 -1.789207E-01 + --- H2O 1 1.247884E-01 1.110118E-01 -1.237599E+02 -1.238735E+02 1.084653E-01 1.102419E-01 + --- NaCl 0 4.032280E-32 4.032280E-32 -1.745154E+02 -1.745120E+02 1.411481E-03 4.757036E-03 + --- H+ 1 4.467169E-09 2.604528E-09 -1.508808E+01 -1.492604E+01 8.339246E-01 5.778205E-01 + --- H2 1 2.205479E-07 2.059027E-07 -3.246139E+01 -3.252676E+01 1.992113E-01 2.339423E-01 + --- O2 0 1.666946E-71 1.666946E-71 -1.890632E+02 -1.890599E+02 -6.647706E+00 -6.613726E+00 + --- Norms of Delta G(): 2.804793E+00 2.713367E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.2898818E+00 + --- air = 4.1110124E+00 + --- NaCl(S) = 4.7995530E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128061414969E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128655084713E+03 + --- Increment counter increased, step is accepted: 35 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 35, Iterations since last evaluation of optimal basis = 27 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.0045E-01 1.0222E-02 -1.7892E-01 | Normal calc: diag adjusted from 8.23088 to 17.5039 due to act coeff + --- H2O 1.1101E-01 -1.2301E-02 1.1024E-01 | Normal calc: diag adjusted from 8.85748 to 8.9619 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 4.7570E-03 | Skipped: IC = 0 and DG >0: 4.757E-03 + --- H+ 2.6045E-09 -7.5247E-10 5.7782E-01 | Normal calc: diag adjusted from 7.67894e+08 to 7.67894e+08 due to act coeff + --- H2 2.0590E-07 -1.6056E-08 2.3394E-01 | Normal calc: diag adjusted from 1.457e+07 to 1.457e+07 due to act coeff + --- O2 1.6669E-71 1.1025E-70 -6.6137E+00 | Normal Calc + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.0045E-01 2.1067E-01 1.0222E-02 | Normal Major Calc + --- H2O 1 1.1101E-01 9.8711E-02-1.2301E-02 | Normal Major Calc + --- NaCl 0 4.0323E-32 4.0131E-32-1.9136E-34 | minor species alternative calc + --- H+ 1 2.6045E-09 1.8521E-09-7.5247E-10 | Normal Major Calc + --- H2 1 2.0590E-07 1.8985E-07-1.6056E-08 | Normal Major Calc + --- O2 0 1.6669E-71 1.2423E-68 1.2406E-68 | minor species alternative calc + --- NaCl(S) c 4.7996E+00 4.7893E+00-1.0222E-02 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8890E+00 1.9013E+00 1.2301E-02 | + --- Cl- c 2.0045E-01 2.1067E-01 1.0222E-02 | + --- OH- c 2.6045E-09 1.8521E-09-7.5247E-10 | + --- OH c 4.1181E-07 3.7969E-07-3.2113E-08 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128655084713E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673158693E+03 + --- subroutine FORCE: Beginning Slope = -0.003185 + --- subroutine FORCE: End Slope = -0.000409376 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.799553E+00 4.789331E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.307260E+01 -2.306960E+01 + --- H2O(L) 1.888988E+00 1.901289E+00 -1.239838E+02 -1.240005E+02 + --- Cl- 2.004470E-01 2.106688E-01 -7.246693E+01 -7.238998E+01 + --- OH- 2.604528E-09 1.852053E-09 -1.084799E+02 -1.088236E+02 + --- OH 4.118054E-07 3.796925E-07 -1.076034E+02 -1.076816E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082274E+02 -5.082244E+02 + --- Na+ 1 2.004470E-01 2.106688E-01 -1.022288E+02 -1.021518E+02 -1.789207E-01 -2.502438E-02 + --- H2O 1 1.110118E-01 9.871063E-02 -1.238735E+02 -1.239880E+02 1.102419E-01 1.248514E-02 + --- NaCl 0 4.032280E-32 4.013143E-32 -1.745120E+02 -1.745138E+02 4.757036E-03 2.996747E-03 + --- H+ 1 2.604528E-09 1.852053E-09 -1.492604E+01 -1.518236E+01 5.778205E-01 -5.480865E-03 + --- H2 1 2.059027E-07 1.898463E-07 -3.252676E+01 -3.260495E+01 2.339423E-01 3.274581E-02 + --- O2 0 1.666946E-71 1.242299E-68 -1.890599E+02 -1.824432E+02 -6.613726E+00 2.823857E-01 + --- Norms of Delta G(): 2.713367E+00 1.166441E-01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3226266E+00 + --- air = 4.0987112E+00 + --- NaCl(S) = 4.7893312E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128655084713E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673158693E+03 + --- 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: Na+ failed + +============================================================================================================== + Iteration = 36, Iterations since last evaluation of optimal basis = 28 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1067E-01 1.4605E-03 -2.5024E-02 | Normal calc: diag adjusted from 7.77139 to 17.1337 due to act coeff + --- H2O 9.8711E-02 -1.2365E-03 1.2485E-02 | Normal calc: diag adjusted from 9.98205 to 10.097 due to act coeff + --- NaCl 4.0131E-32 0.0000E+00 2.9967E-03 | Skipped: IC = 0 and DG >0: 2.997E-03 + --- H+ 1.8521E-09 5.0754E-12 -5.4809E-03 | Normal calc: diag adjusted from 1.07988e+09 to 1.07988e+09 due to act coeff + --- H2 1.8985E-07 -2.0722E-09 3.2746E-02 | Normal calc: diag adjusted from 1.58023e+07 to 1.58023e+07 due to act coeff + --- O2 1.2423E-68 0.0000E+00 2.8239E-01 | Skipped: IC = 0 and DG >0: 2.824E-01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.1067E-01 2.1213E-01 1.4605E-03 | Normal Major Calc + --- H2O 1 9.8711E-02 9.7474E-02-1.2365E-03 | Normal Major Calc + --- NaCl 0 4.0131E-32 4.0131E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.8521E-09 1.8571E-09 5.0754E-12 | Normal Major Calc + --- H2 1 1.8985E-07 1.8777E-07-2.0722E-09 | Normal Major Calc + --- O2 0 1.2423E-68 1.2423E-68 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.7893E+00 4.7879E+00-1.4605E-03 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9013E+00 1.9025E+00 1.2365E-03 | + --- Cl- c 2.1067E-01 2.1213E-01 1.4605E-03 | + --- OH- c 1.8521E-09 1.8571E-09 5.0754E-12 | + --- OH c 3.7969E-07 3.7555E-07-4.1444E-09 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673158693E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673452792E+03 + --- subroutine FORCE: Beginning Slope = -5.19871e-05 + --- subroutine FORCE: End Slope = -6.82006e-06 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.789331E+00 4.787871E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306960E+01 -2.306930E+01 + --- H2O(L) 1.901289E+00 1.902526E+00 -1.240005E+02 -1.240030E+02 + --- Cl- 2.106688E-01 2.121293E-01 -7.238998E+01 -7.237866E+01 + --- OH- 1.852053E-09 1.857128E-09 -1.088236E+02 -1.088209E+02 + --- OH 3.796925E-07 3.755481E-07 -1.076816E+02 -1.076923E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082244E+02 -5.082241E+02 + --- Na+ 1 2.106688E-01 2.121293E-01 -1.021518E+02 -1.021405E+02 -2.502438E-02 -2.385952E-03 + --- H2O 1 9.871063E-02 9.747411E-02 -1.239880E+02 -1.240003E+02 1.248514E-02 2.697318E-03 + --- NaCl 0 4.013143E-32 4.013143E-32 -1.745138E+02 -1.745135E+02 2.996747E-03 3.298479E-03 + --- H+ 1 1.852053E-09 1.857128E-09 -1.518236E+01 -1.516675E+01 -5.480865E-03 1.532344E-02 + --- H2 1 1.898463E-07 1.877740E-07 -3.260495E+01 -3.261562E+01 3.274581E-02 5.757729E-03 + --- O2 0 1.242299E-68 1.242299E-68 -1.824432E+02 -1.824429E+02 2.823857E-01 3.203491E-01 + --- Norms of Delta G(): 1.166441E-01 1.309678E-01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3267841E+00 + --- air = 4.0974747E+00 + --- NaCl(S) = 4.7878707E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673158693E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673452792E+03 + --- Increment counter increased, step is accepted: 37 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 37, Iterations since last evaluation of optimal basis = 29 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1213E-01 1.3964E-04 -2.3860E-03 | Normal calc: diag adjusted from 7.7091 to 17.0869 due to act coeff + --- H2O 9.7474E-02 -2.6373E-04 2.6973E-03 | Normal calc: diag adjusted from 10.1109 to 10.2275 due to act coeff + --- NaCl 4.0131E-32 0.0000E+00 3.2985E-03 | Skipped: IC = 0 and DG >0: 3.298E-03 + --- H+ 1.8571E-09 -1.4229E-11 1.5323E-02 | Normal calc: diag adjusted from 1.07693e+09 to 1.07693e+09 due to act coeff + --- H2 1.8777E-07 -3.6038E-10 5.7577E-03 | Normal calc: diag adjusted from 1.59766e+07 to 1.59766e+07 due to act coeff + --- O2 1.2423E-68 0.0000E+00 3.2035E-01 | Skipped: IC = 0 and DG >0: 3.203E-01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.1213E-01 2.1227E-01 1.3964E-04 | Normal Major Calc + --- H2O 1 9.7474E-02 9.7210E-02-2.6373E-04 | Normal Major Calc + --- NaCl 0 4.0131E-32 4.0131E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.8571E-09 1.8429E-09-1.4229E-11 | Normal Major Calc + --- H2 1 1.8777E-07 1.8741E-07-3.6038E-10 | Normal Major Calc + --- O2 0 1.2423E-68 1.2423E-68 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.7879E+00 4.7877E+00-1.3964E-04 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9025E+00 1.9028E+00 2.6373E-04 | + --- Cl- c 2.1213E-01 2.1227E-01 1.3964E-04 | + --- OH- c 1.8571E-09 1.8429E-09-1.4229E-11 | + --- OH c 3.7555E-07 3.7483E-07-7.2077E-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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673452792E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458713E+03 + --- subroutine FORCE: Beginning Slope = -1.04454e-06 + --- subroutine FORCE: End Slope = -1.39417e-07 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787871E+00 4.787731E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306930E+01 -2.306924E+01 + --- H2O(L) 1.902526E+00 1.902789E+00 -1.240030E+02 -1.240032E+02 + --- Cl- 2.121293E-01 2.122690E-01 -7.237866E+01 -7.237772E+01 + --- OH- 1.857128E-09 1.842900E-09 -1.088209E+02 -1.088287E+02 + --- OH 3.755481E-07 3.748273E-07 -1.076923E+02 -1.076942E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082241E+02 -5.082240E+02 + --- Na+ 1 2.121293E-01 2.122690E-01 -1.021405E+02 -1.021396E+02 -2.385952E-03 -5.028783E-04 + --- H2O 1 9.747411E-02 9.721038E-02 -1.240003E+02 -1.240029E+02 2.697318E-03 2.623733E-04 + --- NaCl 0 4.013143E-32 4.013143E-32 -1.745135E+02 -1.745134E+02 3.298479E-03 3.362846E-03 + --- H+ 1 1.857128E-09 1.842900E-09 -1.516675E+01 -1.517345E+01 1.532344E-02 1.049605E-03 + --- H2 1 1.877740E-07 1.874137E-07 -3.261562E+01 -3.261748E+01 5.757729E-03 6.075975E-04 + --- O2 0 1.242299E-68 1.242299E-68 -1.824429E+02 -1.824428E+02 3.203491E-01 3.274203E-01 + --- Norms of Delta G(): 1.309678E-01 1.336769E-01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3273272E+00 + --- air = 4.0972109E+00 + --- NaCl(S) = 4.7877310E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673452792E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458713E+03 + --- Increment counter increased, step is accepted: 38 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 38, Iterations since last evaluation of optimal basis = 30 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1227E-01 2.9440E-05 -5.0288E-04 | Normal calc: diag adjusted from 7.7033 to 17.0816 due to act coeff + --- H2O 9.7210E-02 -2.5584E-05 2.6237E-04 | Normal calc: diag adjusted from 10.1388 to 10.2555 due to act coeff + --- NaCl 4.0131E-32 0.0000E+00 3.3628E-03 | Skipped: IC = 0 and DG >0: 3.363E-03 + --- H+ 1.8429E-09 -9.6716E-13 1.0496E-03 | Normal calc: diag adjusted from 1.08525e+09 to 1.08525e+09 due to act coeff + --- H2 1.8741E-07 -3.7957E-11 6.0760E-04 | Normal calc: diag adjusted from 1.60074e+07 to 1.60074e+07 due to act coeff + --- O2 1.2423E-68 0.0000E+00 3.2742E-01 | Skipped: IC = 0 and DG >0: 3.274E-01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.1227E-01 2.1230E-01 2.9440E-05 | Normal Major Calc + --- H2O 1 9.7210E-02 9.7185E-02-2.5584E-05 | Normal Major Calc + --- NaCl 0 4.0131E-32 4.0131E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.8429E-09 1.8419E-09-9.6716E-13 | Normal Major Calc + --- H2 1 1.8741E-07 1.8738E-07-3.7957E-11 | Normal Major Calc + --- O2 0 1.2423E-68 1.2423E-68 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.7877E+00 4.7877E+00-2.9440E-05 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9028E+00 1.9028E+00 2.5584E-05 | + --- Cl- c 2.1227E-01 2.1230E-01 2.9440E-05 | + --- OH- c 1.8429E-09 1.8419E-09-9.6716E-13 | + --- OH c 3.7483E-07 3.7475E-07-7.5915E-11 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458713E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- subroutine FORCE: Beginning Slope = -2.15172e-08 + --- subroutine FORCE: End Slope = -2.87008e-09 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787731E+00 4.787702E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306924E+01 -2.306923E+01 + --- H2O(L) 1.902789E+00 1.902815E+00 -1.240032E+02 -1.240032E+02 + --- Cl- 2.122690E-01 2.122984E-01 -7.237772E+01 -7.237749E+01 + --- OH- 1.842900E-09 1.841933E-09 -1.088287E+02 -1.088292E+02 + --- OH 3.748273E-07 3.747514E-07 -1.076942E+02 -1.076943E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- Na+ 1 2.122690E-01 2.122984E-01 -1.021396E+02 -1.021393E+02 -5.028783E-04 -4.876714E-05 + --- H2O 1 9.721038E-02 9.718480E-02 -1.240029E+02 -1.240032E+02 2.623733E-04 5.606628E-05 + --- NaCl 0 4.013143E-32 4.013143E-32 -1.745134E+02 -1.745134E+02 3.362846E-03 3.369090E-03 + --- H+ 1 1.842900E-09 1.841933E-09 -1.517345E+01 -1.517372E+01 1.049605E-03 3.070894E-04 + --- H2 1 1.874137E-07 1.873757E-07 -3.261748E+01 -3.261767E+01 6.075975E-04 1.199957E-04 + --- O2 0 1.242299E-68 1.242299E-68 -1.824428E+02 -1.824428E+02 3.274203E-01 3.281105E-01 + --- Norms of Delta G(): 1.336769E-01 1.339577E-01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274116E+00 + --- air = 4.0971854E+00 + --- NaCl(S) = 4.7877016E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458713E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- Increment counter increased, step is accepted: 39 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 39, Iterations since last evaluation of optimal basis = 31 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1230E-01 2.8551E-06 -4.8767E-05 | Normal calc: diag adjusted from 7.70206 to 17.0806 due to act coeff + --- H2O 9.7185E-02 -5.4655E-06 5.6066E-05 | Normal calc: diag adjusted from 10.1415 to 10.2582 due to act coeff + --- NaCl 4.0131E-32 0.0000E+00 3.3691E-03 | Skipped: IC = 0 and DG >0: 3.369E-03 + --- H+ 1.8419E-09 -2.8282E-13 3.0709E-04 | Normal calc: diag adjusted from 1.08582e+09 to 1.08582e+09 due to act coeff + --- H2 1.8738E-07 -7.4948E-12 1.2000E-04 | Normal calc: diag adjusted from 1.60106e+07 to 1.60106e+07 due to act coeff + --- O2 1.2423E-68 0.0000E+00 3.2811E-01 | Skipped: IC = 0 and DG >0: 3.281E-01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.1230E-01 2.1230E-01 2.8551E-06 | Normal Major Calc + --- H2O 1 9.7185E-02 9.7179E-02-5.4655E-06 | Normal Major Calc + --- NaCl 0 4.0131E-32 3.9996E-32-1.3498E-34 | minor species alternative calc + --- H+ 1 1.8419E-09 1.8416E-09-2.8282E-13 | Normal Major Calc + --- H2 1 1.8738E-07 1.8737E-07-7.4948E-12 | Normal Major Calc + --- O2 0 1.2423E-68 8.9481E-69-3.4749E-69 | minor species alternative calc + --- NaCl(S) c 4.7877E+00 4.7877E+00-2.8551E-06 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9028E+00 1.9028E+00 5.4655E-06 | + --- Cl- c 2.1230E-01 2.1230E-01 2.8551E-06 | + --- OH- c 1.8419E-09 1.8416E-09-2.8282E-13 | + --- OH c 3.7475E-07 3.7474E-07-1.4990E-11 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1398,136 +3027,67 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458835E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -5.96679e-10 - --- subroutine FORCE: End Slope = -1.43262e-11 + --- subroutine FORCE: Beginning Slope = -4.45667e-10 + --- subroutine FORCE: End Slope = -5.94674e-11 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): + --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.787702E+00 4.787699E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902823E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123031E-01 2.123021E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841544E-09 1.841612E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.629236E-07 3.745458E-07 -1.077264E+02 -1.076949E+02 + --- H2O(L) 1.902815E+00 1.902820E+00 -1.240032E+02 -1.240033E+02 + --- Cl- 2.122984E-01 2.123012E-01 -7.237749E+01 -7.237747E+01 + --- OH- 1.841933E-09 1.841650E-09 -1.088292E+02 -1.088294E+02 + --- OH 3.747514E-07 3.747364E-07 -1.076943E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841544E-09 1.841612E-09 -1.517389E+01 -1.517386E+01 -7.372741E-05 -9.547559E-06 - --- H2O 1 9.717705E-02 9.717845E-02 -1.240033E+02 -1.240033E+02 -1.436473E-05 -1.973950E-06 - --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.270136E-04 -1.273596E-04 - --- O2 0 5.760390E-62 5.760390E-62 -1.670932E+02 -1.670932E+02 1.580592E+01 1.567984E+01 - --- Na+ 1 2.123031E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 1.767514E-05 2.690509E-06 - --- H2 1 1.814618E-07 1.872729E-07 -3.264974E+01 -3.261822E+01 -9.607098E-02 -1.510575E-03 - --- Norms of Delta G(): 6.452861E+00 6.401269E+00 + --- Na+ 1 2.122984E-01 2.123012E-01 -1.021393E+02 -1.021393E+02 -4.876714E-05 -1.041579E-05 + --- H2O 1 9.718480E-02 9.717933E-02 -1.240032E+02 -1.240032E+02 5.606628E-05 5.439408E-06 + --- NaCl 0 4.013143E-32 3.999645E-32 -1.745134E+02 -1.745168E+02 3.369090E-03 1.333970E-06 + --- H+ 1 1.841933E-09 1.841650E-09 -1.517372E+01 -1.517385E+01 3.070894E-04 2.246188E-05 + --- H2 1 1.873757E-07 1.873682E-07 -3.261767E+01 -3.261771E+01 1.199957E-04 1.255732E-05 + --- O2 0 1.242299E-68 8.948073E-69 -1.824428E+02 -1.827709E+02 3.281105E-01 1.474378E-04 + --- Norms of Delta G(): 1.339577E-01 6.129163E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274254E+00 - --- air = 4.0971790E+00 - --- NaCl(S) = 4.7876979E+00 + --- NaCl_electrolyte = 2.3274228E+00 + --- air = 4.0971799E+00 + --- NaCl(S) = 4.7876988E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458835E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 12 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ 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 KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 8.7915E-15 -9.5476E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7178E-02 1.9241E-07 -1.9740E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff - --- NaCl 3.9991E-32 5.0933E-36 -1.2736E-04 | Normal Calc - --- O2 5.7604E-62 0.0000E+00 1.5680E+01 | Skipped: IC = 0 and DG >0: 1.568E+01 - --- Na+ 2.1230E-01 -1.5752E-07 2.6905E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff - --- H2 1.8727E-07 9.4297E-11 -1.5106E-03 | Normal calc: diag adjusted from 1.60194e+07 to 1.60194e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 8.7915E-15 | Normal Major Calc - --- H2O 1 9.7178E-02 9.7179E-02 1.9241E-07 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9996E-32 5.0936E-36 | minor species alternative calc - --- O2 0 5.7604E-62 8.9286E-69-5.7604E-62 | minor species alternative calc - --- Na+ 1 2.1230E-01 2.1230E-01-1.5752E-07 | Normal Major Calc - --- H2 1 1.8727E-07 1.8737E-07 9.4297E-11 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.5752E-07 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.9260E-07 | - --- Cl- c 2.1230E-01 2.1230E-01-1.5752E-07 | - --- OH- c 1.8416E-09 1.8416E-09 8.7915E-15 | - --- OH c 3.7455E-07 3.7473E-07 1.8859E-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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -9.46064e-13 - --- subroutine FORCE: End Slope = -1.1568e-13 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841612E-09 1.841621E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.745458E-07 3.747344E-07 -1.076949E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841612E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -9.547559E-06 -1.507876E-06 - --- H2O 1 9.717845E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -1.973950E-06 -3.002171E-07 - --- NaCl 0 3.999130E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.273596E-04 -4.703145E-08 - --- O2 0 5.760390E-62 8.928592E-69 -1.670932E+02 -1.827731E+02 1.567984E+01 -2.012933E-03 - --- Na+ 1 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 2.690509E-06 3.670431E-07 - --- H2 1 1.872729E-07 1.873672E-07 -3.261822E+01 -3.261772E+01 -1.510575E-03 -1.039615E-06 - --- Norms of Delta G(): 6.401269E+00 8.217768E-04 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274249E+00 - --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876980E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 13 + --- Increment counter increased, step is accepted: 40 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== - Iteration = 13, Iterations since last evaluation of optimal basis = 12 (only major species) + Iteration = 40, Iterations since last evaluation of optimal basis = 32 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.3885E-15 -1.5079E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 2.9264E-08 -3.0022E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 1.8811E-39 -4.7031E-08 | Normal Calc - --- O2 8.9286E-69 1.7973E-71 -2.0129E-03 | Normal Calc - --- Na+ 2.1230E-01 -2.1489E-08 3.6704E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 6.4930E-14 -1.0396E-06 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- Na+ 2.1230E-01 6.0981E-07 -1.0416E-05 | Normal calc: diag adjusted from 7.70194 to 17.0805 due to act coeff + --- H2O 9.7179E-02 -5.3022E-07 5.4394E-06 | Normal calc: diag adjusted from 10.1421 to 10.2588 due to act coeff + --- NaCl 3.9996E-32 0.0000E+00 1.3340E-06 | Skipped: IC = 0 and DG >0: 1.334E-06 + --- H+ 1.8416E-09 -2.0683E-14 2.2462E-05 | Normal calc: diag adjusted from 1.08598e+09 to 1.08598e+09 due to act coeff + --- H2 1.8737E-07 -7.8428E-13 1.2557E-05 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- O2 8.9481E-69 0.0000E+00 1.4744E-04 | Skipped: IC = 0 and DG >0: 1.474E-04 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 1.3885E-15 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 2.9264E-08 | Normal Major Calc + --- Na+ 1 2.1230E-01 2.1230E-01 6.0981E-07 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02-5.3022E-07 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9286E-69 8.9286E-69 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-2.1489E-08 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 6.4930E-14 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 2.1489E-08 | + --- H+ 1 1.8416E-09 1.8416E-09-2.0683E-14 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07-7.8428E-13 | Normal Major Calc + --- O2 0 8.9481E-69 8.9481E-69 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.7877E+00 4.7877E+00-6.0981E-07 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-2.9264E-08 | - --- Cl- c 2.1230E-01 2.1230E-01-2.1489E-08 | - --- OH- c 1.8416E-09 1.8416E-09 1.3885E-15 | - --- OH c 3.7473E-07 3.7473E-07 1.2986E-13 | + --- H2O(L) c 1.9028E+00 1.9028E+00 5.3022E-07 | + --- Cl- c 2.1230E-01 2.1230E-01 6.0981E-07 | + --- OH- c 1.8416E-09 1.8416E-09-2.0683E-14 | + --- OH c 3.7474E-07 3.7473E-07-1.5686E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1535,8 +3095,75 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.66731e-14 - --- subroutine FORCE: End Slope = -2.39685e-15 + --- subroutine FORCE: Beginning Slope = -9.23569e-12 + --- subroutine FORCE: End Slope = -1.23234e-12 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787699E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902820E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123012E-01 2.123019E-01 -7.237747E+01 -7.237747E+01 + --- OH- 1.841650E-09 1.841629E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747364E-07 3.747348E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- Na+ 1 2.123012E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -1.041579E-05 -1.010450E-06 + --- H2O 1 9.717933E-02 9.717880E-02 -1.240032E+02 -1.240033E+02 5.439408E-06 1.162096E-06 + --- NaCl 0 3.999645E-32 3.999645E-32 -1.745168E+02 -1.745168E+02 1.333970E-06 1.463381E-06 + --- H+ 1 1.841650E-09 1.841629E-09 -1.517385E+01 -1.517386E+01 2.246188E-05 6.365793E-06 + --- H2 1 1.873682E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.255732E-05 2.486952E-06 + --- O2 0 8.948073E-69 8.948073E-69 -1.827709E+02 -1.827709E+02 1.474378E-04 1.616940E-04 + --- Norms of Delta G(): 6.129163E-05 6.607591E-05 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274245E+00 + --- air = 4.0971794E+00 + --- NaCl(S) = 4.7876981E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Increment counter increased, step is accepted: 41 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Na+ failed + +============================================================================================================== + Iteration = 41, Iterations since last evaluation of optimal basis = 33 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1230E-01 5.9158E-08 -1.0105E-06 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2O 9.7179E-02 -1.1328E-07 1.1621E-06 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 0.0000E+00 1.4634E-06 | Skipped: IC = 0 and DG >0: 1.463E-06 + --- H+ 1.8416E-09 -5.8617E-15 6.3658E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2 1.8737E-07 -1.5532E-13 2.4870E-06 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- O2 8.9481E-69 0.0000E+00 1.6169E-04 | Skipped: IC = 0 and DG >0: 1.617E-04 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Na+ 1 2.1230E-01 2.1230E-01 5.9158E-08 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02-1.1328E-07 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- H+ 1 1.8416E-09 1.8416E-09-5.8617E-15 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07-1.5532E-13 | Normal Major Calc + --- O2 0 8.9481E-69 8.9481E-69 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.7877E+00 4.7877E+00-5.9158E-08 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9028E+00 1.9028E+00 1.1328E-07 | + --- Cl- c 2.1230E-01 2.1230E-01 5.9158E-08 | + --- OH- c 1.8416E-09 1.8416E-09-5.8617E-15 | + --- OH c 3.7473E-07 3.7473E-07-3.1065E-13 | + --- 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 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -1.91416e-13 + --- subroutine FORCE: End Slope = -2.55413e-14 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1544,57 +3171,57 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 + --- Cl- 2.123019E-01 2.123019E-01 -7.237747E+01 -7.237746E+01 + --- OH- 1.841629E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747348E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.507876E-06 -1.983690E-07 - --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.002171E-07 -4.095189E-08 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.703145E-08 -5.417400E-08 - --- O2 0 8.928592E-69 8.928592E-69 -1.827731E+02 -1.827731E+02 -2.012933E-03 -2.014228E-03 - --- Na+ 1 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 3.670431E-07 5.576918E-08 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.039615E-06 -9.088683E-08 - --- Norms of Delta G(): 8.217768E-04 8.223052E-04 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -1.010450E-06 -2.158741E-07 + --- H2O 1 9.717880E-02 9.717869E-02 -1.240033E+02 -1.240033E+02 1.162096E-06 1.127375E-07 + --- NaCl 0 3.999645E-32 3.999645E-32 -1.745168E+02 -1.745168E+02 1.463381E-06 1.491029E-06 + --- H+ 1 1.841629E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.365793E-06 4.658105E-07 + --- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.486952E-06 2.602471E-07 + --- O2 0 8.948073E-69 8.948073E-69 -1.827709E+02 -1.827709E+02 1.616940E-04 1.647496E-04 + --- Norms of Delta G(): 6.607591E-05 6.726194E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971792E+00 + --- air = 4.0971793E+00 --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 14 + --- Increment counter increased, step is accepted: 42 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Na+ failed ============================================================================================================== - Iteration = 14, Iterations since last evaluation of optimal basis = 13 (only major species) + Iteration = 42, Iterations since last evaluation of optimal basis = 34 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.8266E-16 -1.9837E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 3.9918E-09 -4.0952E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.1668E-39 -5.4174E-08 | Normal Calc - --- O2 8.9286E-69 1.7984E-71 -2.0142E-03 | Normal Calc - --- Na+ 2.1230E-01 -3.2651E-09 5.5769E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 5.6764E-15 -9.0887E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- Na+ 2.1230E-01 1.2639E-08 -2.1587E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2O 9.7179E-02 -1.0989E-08 1.1274E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 0.0000E+00 1.4910E-06 | Skipped: IC = 0 and DG >0: 1.491E-06 + --- H+ 1.8416E-09 -4.2892E-16 4.6581E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2 1.8737E-07 -1.6254E-14 2.6025E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- O2 8.9481E-69 0.0000E+00 1.6475E-04 | Skipped: IC = 0 and DG >0: 1.647E-04 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 1.8266E-16 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 3.9918E-09 | Normal Major Calc + --- Na+ 1 2.1230E-01 2.1230E-01 1.2639E-08 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02-1.0989E-08 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9286E-69 8.9286E-69 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-3.2651E-09 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 5.6764E-15 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 3.2651E-09 | + --- H+ 1 1.8416E-09 1.8416E-09-4.2892E-16 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07-1.6254E-14 | Normal Major Calc + --- O2 0 8.9481E-69 8.9481E-69 0.0000E+00 | minor species not considered + --- NaCl(S) c 4.7877E+00 4.7877E+00-1.2639E-08 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-3.9919E-09 | - --- Cl- c 2.1230E-01 2.1230E-01-3.2651E-09 | - --- OH- c 1.8416E-09 1.8416E-09 1.8266E-16 | - --- OH c 3.7473E-07 3.7473E-07 1.1353E-14 | + --- H2O(L) c 1.9028E+00 1.9028E+00 1.0989E-08 | + --- Cl- c 2.1230E-01 2.1230E-01 1.2639E-08 | + --- OH- c 1.8416E-09 1.8416E-09-4.2892E-16 | + --- OH c 3.7473E-07 3.7473E-07-3.2508E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1602,75 +3229,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -3.45565e-16 - --- subroutine FORCE: End Slope = -4.96771e-17 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -1.983690E-07 -3.125595E-08 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.095189E-08 -6.222294E-09 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.417400E-08 -5.514829E-08 - --- O2 0 8.928592E-69 8.928592E-69 -1.827731E+02 -1.827731E+02 -2.014228E-03 -2.014336E-03 - --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 5.576918E-08 7.607326E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -9.088683E-08 -1.366988E-08 - --- Norms of Delta G(): 8.223052E-04 8.223491E-04 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876981E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 15 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 15, Iterations since last evaluation of optimal basis = 14 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 2.8781E-17 -3.1256E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 6.0653E-10 -6.2223E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.2057E-39 -5.5148E-08 | Normal Calc - --- O2 8.9286E-69 1.7985E-71 -2.0143E-03 | Normal Calc - --- Na+ 2.1230E-01 -4.4538E-10 7.6073E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 8.5376E-16 -1.3670E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 2.8781E-17 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 6.0653E-10 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9286E-69 8.9286E-69 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-4.4538E-10 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 8.5376E-16 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 4.4538E-10 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-6.0653E-10 | - --- Cl- c 2.1230E-01 2.1230E-01-4.4538E-10 | - --- OH- c 1.8416E-09 1.8416E-09 2.8781E-17 | - --- OH c 3.7473E-07 3.7473E-07 1.7075E-15 | - --- 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 - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -7.16216e-18 - --- subroutine FORCE: End Slope = -1.02961e-18 + --- subroutine FORCE: Beginning Slope = -3.96726e-15 + --- subroutine FORCE: End Slope = -5.29367e-16 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1682,13 +3242,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.125595E-08 -4.111385E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -6.222294E-09 -8.487717E-10 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.514829E-08 -5.529634E-08 - --- O2 0 8.928592E-69 8.928592E-69 -1.827731E+02 -1.827731E+02 -2.014336E-03 -2.014352E-03 - --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 7.607326E-09 1.155868E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.366988E-08 -1.883734E-09 - --- Norms of Delta G(): 8.223491E-04 8.223558E-04 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -2.158741E-07 -2.094241E-08 + --- H2O 1 9.717869E-02 9.717868E-02 -1.240033E+02 -1.240033E+02 1.127375E-07 2.408557E-08 + --- NaCl 0 3.999645E-32 3.999645E-32 -1.745168E+02 -1.745168E+02 1.491029E-06 1.493711E-06 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 4.658105E-07 1.319376E-07 + --- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.602471E-07 5.154439E-08 + --- O2 0 8.948073E-69 8.948073E-69 -1.827709E+02 -1.827709E+02 1.647496E-04 1.650451E-04 + --- Norms of Delta G(): 6.726194E-05 6.738217E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -1697,31 +3257,40 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 16 + --- Increment counter increased, step is accepted: 43 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for major species: Na+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: O2 failed ============================================================================================================== - Iteration = 16, Iterations since last evaluation of optimal basis = 15 (all species) - --- vcs_RxnStepSizes not called because all majors have converged + Iteration = 43, Iterations since last evaluation of optimal basis = 35 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Na+ 2.1230E-01 1.2261E-09 -2.0942E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2O 9.7179E-02 -2.3478E-09 2.4086E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 0.0000E+00 1.4937E-06 | Skipped: IC = 0 and DG >0: 1.494E-06 + --- H+ 1.8416E-09 -1.2149E-16 1.3194E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2 1.8737E-07 -3.2192E-15 5.1544E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- O2 8.9481E-69 0.0000E+00 1.6505E-04 | Skipped: IC = 0 and DG >0: 1.650E-04 + ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 2.2117E-39 | minor species alternative calc - --- O2 0 8.9286E-69 8.9466E-69 1.8003E-71 | minor species alternative calc - --- Na+ 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00-2.2117E-39 | + --- Na+ 1 2.1230E-01 2.1230E-01 1.2261E-09 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02-2.3478E-09 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32-5.9743E-38 | minor species alternative calc + --- H+ 1 1.8416E-09 1.8416E-09-1.2149E-16 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07-3.2192E-15 | Normal Major Calc + --- O2 0 8.9481E-69 8.9466E-69-1.4767E-72 | minor species alternative calc + --- NaCl(S) c 4.7877E+00 4.7877E+00-1.2261E-09 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 3.6007E-71 | - --- Cl- c 2.1230E-01 2.1230E-01 0.0000E+00 | - --- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 | - --- OH c 3.7473E-07 3.7473E-07-7.2014E-71 | + --- H2O(L) c 1.9028E+00 1.9028E+00 2.3478E-09 | + --- Cl- c 2.1230E-01 2.1230E-01 1.2261E-09 | + --- OH- c 1.8416E-09 1.8416E-09-1.2149E-16 | + --- OH c 3.7473E-07 3.7473E-07-6.4385E-15 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1729,9 +3298,9 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.22296e-46 - --- subroutine FORCE: End Slope = 1.02338e-84 - --- subroutine FORCE produced no adjustments (al = 1) + --- subroutine FORCE: Beginning Slope = -8.22252e-17 + --- subroutine FORCE: End Slope = -1.09716e-17 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT @@ -1742,13 +3311,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.111385E-09 -4.111385E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -8.487717E-10 -8.487717E-10 - --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -5.529634E-08 0.000000E+00 - --- O2 0 8.928592E-69 8.946596E-69 -1.827731E+02 -1.827711E+02 -2.014352E-03 5.684342E-14 - --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 1.155868E-09 1.155868E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.883734E-09 -1.883734E-09 - --- Norms of Delta G(): 8.223558E-04 1.936853E-09 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -2.094241E-08 -4.474217E-09 + --- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.408557E-08 2.336577E-09 + --- NaCl 0 3.999645E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.493711E-06 5.730385E-10 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.319376E-07 9.654457E-09 + --- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.154439E-08 5.393844E-09 + --- O2 0 8.948073E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.650451E-04 6.333210E-08 + --- Norms of Delta G(): 6.738217E-05 2.632826E-08 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -1757,7 +3326,7 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 17 + --- Increment counter increased, step is accepted: 44 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: @@ -1794,11 +3363,11 @@ VCS CALCULATION METHOD OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0 CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0 Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum - H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum + H2O 9.7178675E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum - O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum + O2 8.9465966E-69 2.1835990E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -1807,12 +3376,12 @@ VCS CALCULATION METHOD | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.11e-09 | - 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.49e-10 | - 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 | - 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 5.68e-14 | - 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.16e-09 | - 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.88e-09 | + 7 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -4.47e-09 | + 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 2.34e-09 | + 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 5.73e-10 | + 10 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 9.65e-09 | + 11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 5.39e-09 | + 12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 6.33e-08 | ------------------------------------------------------------------------------------------------------------------- @@ -1823,11 +3392,11 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234970E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676798E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 -7.76e-18 0 7.76e-18 0 0 | -2.73006234858E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434163E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676862E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | + TOTAL | 1.121e+01 | 2 4 0 8 5 5 -7.76e-18 0 7.76e-18 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -1840,9 +3409,9 @@ Elemental Abundances (kmol): Actual Target T N 8.000000000000E+00 8.000000000000E+00 0 1 Na 5.000000000000E+00 5.000000000000E+00 0 1 Cl 5.000000000000E+00 5.000000000000E+00 0 1 - cn 0.000000000000E+00 0.000000000000E+00 2 1 + cn -7.756698217422E-18 0.000000000000E+00 2 1 Fe 0.000000000000E+00 0.000000000000E+00 0 1 - E 0.000000000000E+00 0.000000000000E+00 1 0 + E 7.756698217422E-18 0.000000000000E+00 1 0 Si 0.000000000000E+00 0.000000000000E+00 0 1 Ca 0.000000000000E+00 0.000000000000E+00 0 1 @@ -1852,33 +3421,33 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679750E+02 | - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077697E+01 | - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432279E+02 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462838E+01 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267118620E-07 | - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803750687E-05 | + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367686242E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916078068E+01 | + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317425E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598427452E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875436514E+01 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267292480E-07 | + OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803868161E-05 | CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956081E+01 | - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471570195E+01 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920650939E-06 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519907221E-08 | - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137655E-30 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788748965E-66 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374918686E+01 | + H2O 9.7178675E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471616896E+01 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920825121E-06 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944520141603E-08 | + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423183889E-30 | + O2 8.9465966E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351789945016E-66 | -1.2128673458838E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) - vcs_basopt: 2 NA - vcs_TP: 17 NA + vcs_basopt: 3 NA + vcs_TP: 44 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) - vcs_basopt: 2 2 NA - vcs_TP: 1 17 NA - vcs_inest: 1 NA + vcs_basopt: 3 3 NA + vcs_TP: 1 44 NA + vcs_inest: 0 NA vcs_TotalTime: NA Results from vcs: diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index 7199cb03d..cfe27820f 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -73,26 +73,26 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type - H2O(L) 0 NaCl_electrolyte N/A Mol_Num - Cl- 0 NaCl_electrolyte N/A Mol_Num - H+ 0 NaCl_electrolyte N/A Mol_Num - Na+ 0 NaCl_electrolyte N/A Mol_Num - OH- 0 NaCl_electrolyte N/A Mol_Num - O2 1 air N/A Mol_Num - H2 1 air N/A Mol_Num - CO2 1 air N/A Mol_Num - H2O 1 air N/A Mol_Num - NaCl 1 air N/A Mol_Num - N2 1 air N/A Mol_Num - OH 1 air N/A Mol_Num - NaCl(S) 2 NaCl(S) N/A Mol_Num + 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 TKmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A - air 1 0 1 Ideal Gas 7 0.000000e+00 N/A - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A +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_kmol ElemType ElActive O 2.000000000000E+00 0 1 @@ -155,25 +155,25 @@ VCS CALCULATION METHOD Si 0.000000000000E+00 0.000000000000E+00 0 Ca 0.000000000000E+00 0.000000000000E+00 0 - MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM - forced + 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) - Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 5.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 5.00000E+00 Mol_Num + NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 1.87965E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 1.20348E-01 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 1.86050E-14 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 1.20348E-01 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 2.25617E-20 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 3.54670E-44 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 1.54458E-41 Mol_Num - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 3.72100E-14 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num + H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num @@ -199,11 +199,11 @@ VCS CALCULATION METHOD OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0 CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0 Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum - H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum + H2O 9.7178675E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum - O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum + O2 8.9465966E-69 2.1835990E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -212,12 +212,12 @@ VCS CALCULATION METHOD | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.11e-09 | - 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.49e-10 | - 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 | - 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 5.68e-14 | - 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.16e-09 | - 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.88e-09 | + 7 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -4.47e-09 | + 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 2.34e-09 | + 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 5.73e-10 | + 10 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 9.65e-09 | + 11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 5.39e-09 | + 12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 6.33e-08 | ------------------------------------------------------------------------------------------------------------------- @@ -228,11 +228,11 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234970E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676798E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 -7.76e-18 0 7.76e-18 0 0 | -2.73006234858E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434163E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676862E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | + TOTAL | 1.121e+01 | 2 4 0 8 5 5 -7.76e-18 0 7.76e-18 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -245,9 +245,9 @@ Elemental Abundances (kmol): Actual Target T N 8.000000000000E+00 8.000000000000E+00 0 1 Na 5.000000000000E+00 5.000000000000E+00 0 1 Cl 5.000000000000E+00 5.000000000000E+00 0 1 - cn 0.000000000000E+00 0.000000000000E+00 2 1 + cn -7.756698217422E-18 0.000000000000E+00 2 1 Fe 0.000000000000E+00 0.000000000000E+00 0 1 - E 0.000000000000E+00 0.000000000000E+00 1 0 + E 7.756698217422E-18 0.000000000000E+00 1 0 Si 0.000000000000E+00 0.000000000000E+00 0 1 Ca 0.000000000000E+00 0.000000000000E+00 0 1 @@ -257,33 +257,33 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679750E+02 | - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077697E+01 | - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432279E+02 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462838E+01 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267118620E-07 | - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803750687E-05 | + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367686242E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916078068E+01 | + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317425E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598427452E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875436514E+01 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267292480E-07 | + OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803868161E-05 | CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956081E+01 | - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471570195E+01 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920650939E-06 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519907221E-08 | - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137655E-30 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788748965E-66 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374918686E+01 | + H2O 9.7178675E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471616896E+01 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920825121E-06 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944520141603E-08 | + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423183889E-30 | + O2 8.9465966E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351789945016E-66 | -1.2128673458838E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) - vcs_basopt: 2 NA - vcs_TP: 17 NA + vcs_basopt: 3 NA + vcs_TP: 44 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) - vcs_basopt: 2 2 NA - vcs_TP: 1 17 NA - vcs_inest: 1 NA + vcs_basopt: 3 3 NA + vcs_TP: 1 44 NA + vcs_inest: 0 NA vcs_TotalTime: NA Results from vcs: diff --git a/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp b/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp index 29a36e65d..30f10e1f6 100644 --- a/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp +++ b/test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp @@ -90,7 +90,7 @@ int main(int argc, char **argv) { try { int retnSub; - int estimateEquil = -1; + int estimateEquil = 0; double T = 298.15; double pres = OneAtm; diff --git a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv index 3a0c1ed49..536181252 100644 --- a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv +++ b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv @@ -2,15 +2,15 @@ Temperature = 298.15 kelvin Pressure = 1.0132e+05 Pascal Total Volume = 100.41 m**3 -Number Basis optimizations = 2 -Number VCS iterations = 17 +Number Basis optimizations = 3 +Number VCS iterations = 44 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 + 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, 9.712e-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, 1.372e-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, 9.712e-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, 9.712e-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 diff --git a/test_problems/cathermo/HMW_test_1/output_blessed.txt b/test_problems/cathermo/HMW_test_1/output_blessed.txt index b5b82f405..ac41bf520 100644 --- a/test_problems/cathermo/HMW_test_1/output_blessed.txt +++ b/test_problems/cathermo/HMW_test_1/output_blessed.txt @@ -8,9 +8,9 @@ Index Name MoleF MolalityCropped Charge Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000 Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000 - Cl- OH- 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05000 - H+ Na+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.03600 - H+ OH- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000 + H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600 + H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000 Species Species Species psi @@ -67,7 +67,7 @@ a2 = 3.04284e-10 Cl- Na+ 0.07849 -0.07133 Cl- OH- 0.00000 0.00000 H+ Na+ 0.00000 0.00000 - H+ OH- 0.00000 0.00000 + H+ OH- 0.07849 -0.07133 Na+ OH- 0.07849 -0.07133 Step 4: Species Species BMX BprimeMX BphiMX @@ -77,7 +77,7 @@ a2 = 3.04284e-10 Cl- Na+ 0.0974087 -0.0031152 0.0784069 Cl- OH- 0.0000000 0.0000000 0.0000000 H+ Na+ 0.0000000 0.0000000 0.0000000 -5 0: 0 0 0 0 +5 0: 0 0 0 0.0784862 H+ OH- 0.0000000 0.0000000 0.0000000 6 0.106257: 0.0864 0.253 0 0.0784862 Na+ OH- 0.1062570 -0.0029585 0.0882110 @@ -161,7 +161,7 @@ a2 = 3.04284e-10 Cl- Na+ 0.07849 -0.07133 Cl- OH- 0.00000 0.00000 H+ Na+ 0.00000 0.00000 - H+ OH- 0.00000 0.00000 + H+ OH- 0.07849 -0.07133 Na+ OH- 0.07849 -0.07133 Step 4: Species Species BMX BprimeMX BphiMX @@ -171,7 +171,7 @@ a2 = 3.04284e-10 Cl- Na+ 0.0974087 -0.0031152 0.0784069 Cl- OH- 0.0000000 0.0000000 0.0000000 H+ Na+ 0.0000000 0.0000000 0.0000000 -5 0: 0 0 0 0 +5 0: 0 0 0 0.0784862 H+ OH- 0.0000000 0.0000000 0.0000000 6 0.106257: 0.0864 0.253 0 0.0784862 Na+ OH- 0.1062570 -0.0029585 0.0882110 diff --git a/test_problems/cathermo/HMW_test_3/output_blessed.txt b/test_problems/cathermo/HMW_test_3/output_blessed.txt index f9ebf7018..ef5146b74 100644 --- a/test_problems/cathermo/HMW_test_3/output_blessed.txt +++ b/test_problems/cathermo/HMW_test_3/output_blessed.txt @@ -11,9 +11,9 @@ Index Name MoleF MolalityCropped Charge Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000 Cl- Na+ 0.10037 0.37071 0.00000 -0.00457 2.00000 0.00000 - Cl- OH- 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05000 - H+ Na+ 0.00000 0.00000 0.00000 0.00000 0.00000 0.03600 - H+ OH- 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000 + H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600 + H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000 Species Species Species psi @@ -68,7 +68,7 @@ Index Name MoleF MolalityCropped Charge Cl- Na+ 0.07849 -0.07133 Cl- OH- 0.00000 0.00000 H+ Na+ 0.00000 0.00000 - H+ OH- 0.00000 0.00000 + H+ OH- 0.07849 -0.07133 Na+ OH- 0.07849 -0.07133 Step 4: Species Species BMX BprimeMX BphiMX @@ -78,7 +78,7 @@ Index Name MoleF MolalityCropped Charge Cl- Na+ 0.1294658 -0.0043350 0.1030237 Cl- OH- 0.0000000 0.0000000 0.0000000 H+ Na+ 0.0000000 0.0000000 0.0000000 -5 0: 0 0 0 0 +5 0: 0 0 0 0.0784862 H+ OH- 0.0000000 0.0000000 0.0000000 6 0.106257: 0.0864 0.253 0 0.0784862 Na+ OH- 0.1062570 -0.0029585 0.0882110 @@ -162,7 +162,7 @@ Index Name MoleF MolalityCropped Charge Cl- Na+ 0.07849 -0.07133 Cl- OH- 0.00000 0.00000 H+ Na+ 0.00000 0.00000 - H+ OH- 0.00000 0.00000 + H+ OH- 0.07849 -0.07133 Na+ OH- 0.07849 -0.07133 Step 4: Species Species BMX BprimeMX BphiMX @@ -172,7 +172,7 @@ Index Name MoleF MolalityCropped Charge Cl- Na+ 0.1294658 -0.0043350 0.1030237 Cl- OH- 0.0000000 0.0000000 0.0000000 H+ Na+ 0.0000000 0.0000000 0.0000000 -5 0: 0 0 0 0 +5 0: 0 0 0 0.0784862 H+ OH- 0.0000000 0.0000000 0.0000000 6 0.106257: 0.0864 0.253 0 0.0784862 Na+ OH- 0.1062570 -0.0029585 0.0882110 @@ -262,7 +262,7 @@ Index Name MoleF MolalityCropped Charge Cl- Na+ 0.07849 -0.07133 Cl- OH- 0.00000 0.00000 H+ Na+ 0.00000 0.00000 - H+ OH- 0.00000 0.00000 + H+ OH- 0.07849 -0.07133 Na+ OH- 0.07849 -0.07133 Step 4: Species Species BMX BprimeMX BphiMX @@ -272,7 +272,7 @@ Index Name MoleF MolalityCropped Charge Cl- Na+ 0.1294658 -0.0043350 0.1030237 Cl- OH- 0.0000000 0.0000000 0.0000000 H+ Na+ 0.0000000 0.0000000 0.0000000 -5 0: 0 0 0 0 +5 0: 0 0 0 0.0784862 H+ OH- 0.0000000 0.0000000 0.0000000 6 0.106257: 0.0864 0.253 0 0.0784862 Na+ OH- 0.1062570 -0.0029585 0.0882110 diff --git a/test_problems/surfkin/runtest b/test_problems/surfkin/runtest index d13ee41dc..5ad51209f 100755 --- a/test_problems/surfkin/runtest +++ b/test_problems/surfkin/runtest @@ -24,9 +24,9 @@ diff -w output.txt output_blessed.txt > diff_test.out retnStat=$? if [ $retnStat = "0" ] then - echo "successful diff comparison on surfdemo test" + echo "successful diff comparison on surfkin test" else - echo "unsuccessful diff comparison on surfdemo test" + echo "unsuccessful diff comparison on surfkin test" echo "FAILED" > csvCode.txt temp_success="0" fi