From 5d0110a8d26ea4892d430d7446b4ee42f28b0ad6 Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Sat, 9 May 2015 18:34:15 +0000 Subject: [PATCH] 9627 output files git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9630 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- Makefile | 25 +- Makefile.old | 3 +- ex10.out | 2 +- ex12.out | 2 +- ex13a.out | 6 +- ex14.out | 4 + ex15.out | 2 +- ex15a.out | 2 +- ex15b.out | 2 +- ex17.out | 238 +-- ex17b.out | 4414 ++++++++++++++++++++++++++------------------------ ex20a.out | 2 +- ex21.out | 2 +- ex22.out | 498 +++--- ex3.out | 2 +- ex6.out | 2 +- ex8.out | 52 + ex9.out | 2 +- 18 files changed, 2720 insertions(+), 2540 deletions(-) diff --git a/Makefile b/Makefile index 4ad7bfb9..1344125a 100644 --- a/Makefile +++ b/Makefile @@ -68,11 +68,11 @@ am__base_list = \ am__installdirs = "$(DESTDIR)$(examplesdir)" DATA = $(dist_examples_DATA) DISTFILES = $(DIST_COMMON) $(DIST_SOURCES) $(TEXINFOS) $(EXTRA_DIST) -ACLOCAL = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/missing --run aclocal-1.11 -AMTAR = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/missing --run tar -AUTOCONF = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/missing --run autoconf -AUTOHEADER = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/missing --run autoheader -AUTOMAKE = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/missing --run automake-1.11 +ACLOCAL = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run aclocal-1.11 +AMTAR = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run tar +AUTOCONF = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run autoconf +AUTOHEADER = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run autoheader +AUTOMAKE = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run automake-1.11 AWK = gawk CPPFLAGS = CXX = g++ @@ -80,7 +80,7 @@ CXXCPP = g++ -E CXXDEPMODE = depmode=gcc3 CXXFLAGS = -g -O2 CYGPATH_W = echo -DEFS = -DPACKAGE_NAME=\"phreeqc\" -DPACKAGE_TARNAME=\"phreeqc\" -DPACKAGE_VERSION=\"3.0.0-7109\" -DPACKAGE_STRING=\"phreeqc\ 3.0.0-7109\" -DPACKAGE_BUGREPORT=\"dlpark@usgs.gov\" -DPACKAGE=\"phreeqc\" -DVERSION=\"3.0.0-7109\" -DNDEBUG=1 -DSTDC_HEADERS=1 -DHAVE_SYS_TYPES_H=1 -DHAVE_SYS_STAT_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STRING_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STRINGS_H=1 -DHAVE_INTTYPES_H=1 -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 -DHAVE_FLOAT_H=1 -DHAVE_LIMITS_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STDDEF_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STDLIB_H=1 -DHAVE_MALLOC=1 -DHAVE_STDLIB_H=1 -DHAVE_REALLOC=1 -DHAVE_MEMMOVE=1 -DHAVE_MEMSET=1 -DHAVE_STRCHR=1 -DHAVE_STRCSPN=1 -DHAVE_STRTOL=1 -DHAVE_FLOOR=1 -DHAVE_POW=1 -DHAVE_SQRT=1 -DHAVE_ISFINITE=/\*\*/ -DHAVE_FINITE=/\*\*/ -DHAVE_ISNAN=1 -DINVERSE_CL1MP=1 +DEFS = -DPACKAGE_NAME=\"phreeqc\" -DPACKAGE_TARNAME=\"phreeqc\" -DPACKAGE_VERSION=\"3.0.0-7109\" -DPACKAGE_STRING=\"phreeqc\ 3.0.0-7109\" -DPACKAGE_BUGREPORT=\"dlpark@usgs.gov\" -DNDEBUG=1 -DSTDC_HEADERS=1 -DHAVE_SYS_TYPES_H=1 -DHAVE_SYS_STAT_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STRING_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STRINGS_H=1 -DHAVE_INTTYPES_H=1 -DHAVE_STDINT_H=1 -DHAVE_UNISTD_H=1 -DHAVE_FLOAT_H=1 -DHAVE_LIMITS_H=1 -DHAVE_MEMORY_H=1 -DHAVE_STDDEF_H=1 -DHAVE_STDLIB_H=1 -DHAVE_STDLIB_H=1 -DHAVE_MALLOC=1 -DHAVE_STDLIB_H=1 -DHAVE_REALLOC=1 -DHAVE_MEMMOVE=1 -DHAVE_MEMSET=1 -DHAVE_STRCHR=1 -DHAVE_STRCSPN=1 -DHAVE_STRTOL=1 -DHAVE_FLOOR=1 -DHAVE_POW=1 -DHAVE_SQRT=1 -DHAVE_ISFINITE=/\*\*/ -DHAVE_FINITE=/\*\*/ -DHAVE_ISNAN=1 -DINVERSE_CL1MP=1 DEPDIR = .deps ECHO_C = ECHO_N = -n @@ -98,7 +98,7 @@ LIBGMP = -lgmp LIBOBJS = LIBS = LTLIBOBJS = -MAKEINFO = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/missing --run makeinfo +MAKEINFO = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/missing --run makeinfo MKDIR_P = /bin/mkdir -p OBJEXT = o PACKAGE = phreeqc @@ -113,10 +113,10 @@ SET_MAKE = SHELL = /bin/sh STRIP = VERSION = 3.0.0-7109 -abs_builddir = /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/examples -abs_srcdir = /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/examples -abs_top_builddir = /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk -abs_top_srcdir = /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk +abs_builddir = /raid/home/dlpark/programs/phreeqc3-trunk/examples +abs_srcdir = /raid/home/dlpark/programs/phreeqc3-trunk/examples +abs_top_builddir = /raid/home/dlpark/programs/phreeqc3-trunk +abs_top_srcdir = /raid/home/dlpark/programs/phreeqc3-trunk ac_ct_CXX = g++ am__include = include am__leading_dot = . @@ -135,7 +135,7 @@ host_alias = htmldir = ${docdir} includedir = ${prefix}/include infodir = ${datarootdir}/info -install_sh = ${SHELL} /lobo02home/dlpark/charlton/programs/phreeqc/phreeqc3-trunk/config/install-sh +install_sh = ${SHELL} /raid/home/dlpark/programs/phreeqc3-trunk/config/install-sh libdir = ${exec_prefix}/lib libexecdir = ${exec_prefix}/libexec localedir = ${datarootdir}/locale @@ -155,6 +155,7 @@ target_alias = top_build_prefix = ../ top_builddir = .. top_srcdir = .. +EXTRA_DIST = CMakeLists.txt # Docs # diff --git a/Makefile.old b/Makefile.old index 59a417c0..0b7a6442 100644 --- a/Makefile.old +++ b/Makefile.old @@ -6,8 +6,9 @@ PHREEQCDAT=../database/phreeqc.dat PITZERDAT=../database/pitzer.dat ISODAT=../database/iso.dat -PHREEQC=../src/Class_release_64/phreeqc +#PHREEQC=../src/Class_release_64/phreeqc #PHREEQC=../src/Class_debug_64/phreeqc +PHREEQC=../src/Class_release_64/phreeqc #VALGRIND=valgrind --leak-check=full VALGRIND= diff --git a/ex10.out b/ex10.out index 7da3d56e..d2fa486e 100644 --- a/ex10.out +++ b/ex10.out @@ -8417,6 +8417,6 @@ Misc 1: 4.8032e-03 Misc 2: 8.5786e-01 ------------------------------ -End of Run after 0.37 Seconds. +End of Run after 0.36 Seconds. ------------------------------ diff --git a/ex12.out b/ex12.out index 46d04099..623bff90 100644 --- a/ex12.out +++ b/ex12.out @@ -53,6 +53,6 @@ Reading input data for simulation 1. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. ------------------------------ -End of Run after 1.34 Seconds. +End of Run after 1.33 Seconds. ------------------------------ diff --git a/ex13a.out b/ex13a.out index 48f88ae7..41b2c117 100644 --- a/ex13a.out +++ b/ex13a.out @@ -336,7 +336,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END ------------------------------ -End of Run after 0.2 Seconds. ------------------------------ +------------------------------ +End of Run after 0.19 Seconds. +------------------------------ diff --git a/ex14.out b/ex14.out index 4bc5bf7d..7ca4bee8 100644 --- a/ex14.out +++ b/ex14.out @@ -375,6 +375,8 @@ Beginning of initial surface-composition calculations. Surface 1. +Diffuse Double Layer Surface-Complexation Model + Surf 5.159e-02 Surface charge, eq 2.765e-01 sigma, C/m² @@ -909,6 +911,8 @@ Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.650e-07 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Surf 2.287e-03 Surface charge, eq 1.226e-02 sigma, C/m² diff --git a/ex15.out b/ex15.out index a52acc45..fe96f7bb 100644 --- a/ex15.out +++ b/ex15.out @@ -213,6 +213,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. shifts 110 END ------------------------------- -End of Run after 10.37 Seconds. +End of Run after 10.27 Seconds. ------------------------------- diff --git a/ex15a.out b/ex15a.out index a6c7ca81..01dd0c54 100644 --- a/ex15a.out +++ b/ex15a.out @@ -190,6 +190,6 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. shifts 110 END ------------------------------- -End of Run after 10.31 Seconds. +End of Run after 10.28 Seconds. ------------------------------- diff --git a/ex15b.out b/ex15b.out index 66b0b477..20f60c89 100644 --- a/ex15b.out +++ b/ex15b.out @@ -187,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. shifts 110 END ------------------------------- -End of Run after 10.29 Seconds. +End of Run after 10.24 Seconds. ------------------------------- diff --git a/ex17.out b/ex17.out index 96a1f079..169b2f4d 100644 --- a/ex17.out +++ b/ex17.out @@ -78,7 +78,7 @@ Initial solution 1. Black Sea water Elements Molality Moles Br 4.401e-04 4.401e-04 - C 8.425e-04 8.425e-04 Equilibrium with CO2(g) + C 7.491e-04 7.491e-04 Equilibrium with CO2(g) Ca 5.841e-03 5.841e-03 Cl 2.930e-01 2.930e-01 K 4.960e-03 4.960e-03 @@ -90,23 +90,23 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 31377 + Specific Conductance (µS/cm, 25°C) = 31375 Density (g/cm³) = 1.01092 Volume (L) = 1.00789 Activity of water = 0.990 - Ionic strength = 3.752e-01 + Ionic strength = 3.751e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.655e-04 - Total CO2 (mol/kg) = 8.425e-04 + Total alkalinity (eq/kg) = 7.720e-04 + Total CO2 (mol/kg) = 7.491e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 0.89876 + Osmotic coefficient = 0.89867 Density of water = 0.99704 - Total H = 1.110132e+02 - Total O = 5.556982e+01 + Total H = 1.110131e+02 + Total O = 5.556954e+01 ----------------------------Distribution of species---------------------------- @@ -114,75 +114,80 @@ Initial solution 1. Black Sea water MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.670e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 - H+ 1.289e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 + OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 + H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 Br 4.401e-04 - Br- 4.401e-04 3.006e-04 -3.356 -3.522 -0.166 25.17 -C(4) 8.425e-04 - HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91 - CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 - MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 + Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.17 +C(4) 7.491e-04 + HCO3- 7.084e-04 4.931e-04 -3.150 -3.307 -0.157 25.91 + CO3-2 1.602e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 + MgCO3 1.434e-05 1.434e-05 -4.843 -4.843 0.000 -17.09 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09 Ca 5.841e-03 - Ca+2 5.841e-03 1.477e-03 -2.233 -2.831 -0.597 -16.97 + Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97 Cl 2.930e-01 - Cl- 2.930e-01 1.962e-01 -0.533 -0.707 -0.174 18.61 + Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 K 4.960e-03 - K+ 4.960e-03 3.421e-03 -2.305 -2.466 -0.161 9.48 + K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 Mg 2.807e-02 - Mg+2 2.805e-02 7.533e-03 -1.552 -2.123 -0.571 -20.69 - MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -0.032 (0) + Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.434e-05 1.434e-05 -4.843 -4.843 0.000 -17.09 + MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0) Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.32 - HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.28 -5.50 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.60 -1.78 K2SO4 - Bischofite -8.02 -3.56 4.46 MgCl2:6H2O - Bloedite -6.61 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Anhydrite -1.27 -5.52 -4.25 CaSO4 + Aragonite -0.27 -8.49 -8.22 CaCO3 + Arcanite -5.73 -7.61 -1.88 K2SO4 + Artinite -3.24 16.42 19.66 Mg2CO3(OH)2:3H2O + Bischofite -8.16 -3.56 4.59 MgCl2:6H2O + Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.24 -14.12 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + Burkeite -14.65 -15.42 -0.77 Na6CO3(SO4)2 + Calcite 0.02 -8.49 -8.50 CaCO3 + Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.94 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.40 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + Dolomite 0.83 -16.26 -17.08 CaMg(CO3)2 + Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O + Gaylussite -6.20 -15.63 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 + Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 + Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.98 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.13 -13.80 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.81 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Halite -3.02 -1.44 1.58 NaCl + Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O + Huntite -0.69 9.56 10.24 CaMg3(CO3)4 + Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.17 -16.11 -9.94 KHCO3 + Kieserite -4.54 -4.81 -0.27 MgSO4:H2O + Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O + Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.97 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.63 -86.44 -10.81 K8H6(SO4)7 + MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O + MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O + Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O + Misenite -75.69 -86.50 -10.81 K8H6(SO4)7 Nahcolite -3.64 -14.38 -10.74 NaHCO3 Natron -6.34 -7.16 -0.82 Na2CO3:10H2O Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.67 -23.42 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O + Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.66 -13.11 -7.45 K2Ca(SO4)2:H2O - Thenardite -3.79 -4.14 -0.35 Na2SO4 + Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O + Thenardite -3.85 -4.15 -0.30 Na2SO4 Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -195,7 +200,7 @@ Initial solution 2. Composition during halite precipitation Elements Molality Moles Br 3.785e-02 3.785e-02 - C 7.178e-06 7.178e-06 Equilibrium with CO2(g) + C 6.955e-06 6.955e-06 Equilibrium with CO2(g) Cl 6.004e+00 6.004e+00 K 4.578e-01 4.578e-01 Mg 2.354e+00 2.354e+00 @@ -206,20 +211,20 @@ Initial solution 2. Composition during halite precipitation pH = 5.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 599384 + Specific Conductance (µS/cm, 25°C) = 602960 Density (g/cm³) = 1.27230 Volume (L) = 1.13169 - Activity of water = 0.680 + Activity of water = 0.678 Ionic strength = 1.111e+01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.757e-06 - Total CO2 (mol/kg) = 7.178e-06 + Total alkalinity (eq/kg) = 7.591e-06 + Total CO2 (mol/kg) = 6.955e-06 Temperature (°C) = 25.00 Electrical balance (eq) = 4.629e-02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 Iterations = 16 Gamma iterations = 7 - Osmotic coefficient = 1.71320 + Osmotic coefficient = 1.72913 Density of water = 0.99704 Total H = 1.110124e+02 Total O = 5.910065e+01 @@ -230,62 +235,65 @@ Initial solution 2. Composition during halite precipitation MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 5.590e-07 1.000e-05 -6.253 -5.000 1.253 0.00 - OH- 1.209e-08 6.888e-10 -7.918 -9.162 -1.244 11.12 - H2O 5.551e+01 6.805e-01 1.744 -0.167 0.000 18.07 + H+ 5.437e-07 1.000e-05 -6.265 -5.000 1.265 0.00 + OH- 1.211e-08 6.863e-10 -7.917 -9.163 -1.246 11.12 + H2O 5.551e+01 6.781e-01 1.744 -0.169 0.000 18.07 Br 3.785e-02 - Br- 3.785e-02 4.959e-02 -1.422 -1.305 0.117 26.34 -C(4) 7.178e-06 - HCO3- 4.537e-06 3.388e-07 -5.343 -6.470 -1.127 46.24 + Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.34 +C(4) 6.955e-06 + HCO3- 4.310e-06 3.376e-07 -5.366 -6.472 -1.106 46.24 CO2 2.568e-06 1.093e-05 -5.590 -4.961 0.629 29.09 - MgCO3 6.745e-08 6.745e-08 -7.171 -7.171 0.000 -17.09 - CO3-2 5.816e-09 1.551e-12 -8.235 -11.809 -3.574 14.97 + MgCO3 7.146e-08 7.146e-08 -7.146 -7.146 0.000 -17.09 + CO3-2 5.843e-09 1.546e-12 -8.233 -11.811 -3.578 14.97 Cl 6.004e+00 - Cl- 6.004e+00 4.520e+00 0.778 0.655 -0.123 20.71 + Cl- 6.004e+00 4.547e+00 0.778 0.658 -0.121 20.71 K 4.578e-01 - K+ 4.578e-01 4.795e-01 -0.339 -0.319 0.020 14.34 + K+ 4.578e-01 4.966e-01 -0.339 -0.304 0.035 14.34 Mg 2.354e+00 - Mg+2 2.354e+00 5.130e+01 0.372 1.710 1.338 -15.59 - MgOH+ 6.305e-06 5.420e-06 -5.200 -5.266 -0.066 (0) - MgCO3 6.745e-08 6.745e-08 -7.171 -7.171 0.000 -17.09 + Mg+2 2.354e+00 5.455e+01 0.372 1.737 1.365 -15.59 + MgOH+ 6.497e-06 5.742e-06 -5.187 -5.241 -0.054 (0) + MgCO3 7.146e-08 7.146e-08 -7.146 -7.146 0.000 -17.09 Na 2.720e+00 - Na+ 2.720e+00 8.690e+00 0.435 0.939 0.504 2.22 + Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 S(6) 8.986e-01 - SO4-2 8.986e-01 2.278e-03 -0.046 -2.643 -2.596 30.60 - HSO4- 2.684e-06 2.170e-06 -5.571 -5.664 -0.092 42.44 + SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.60 + HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Arcanite -1.50 -3.28 -1.78 K2SO4 - Bischofite -2.44 2.02 4.46 MgCl2:6H2O - Bloedite -0.02 -2.37 -2.35 Na2Mg(SO4)2:4H2O - Brucite -5.73 -16.61 -10.88 Mg(OH)2 - Burkeite -10.69 -11.46 -0.77 Na6CO3(SO4)2 - Carnallite -1.98 2.35 4.33 KMgCl3:6H2O + Arcanite -1.35 -3.23 -1.88 K2SO4 + Artinite -8.50 11.16 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.55 2.04 4.59 MgCl2:6H2O + Bloedite 0.06 -2.29 -2.35 Na2Mg(SO4)2:4H2O + Brucite -5.71 -16.59 -10.88 Mg(OH)2 + Burkeite -10.60 -11.38 -0.77 Na6CO3(SO4)2 + Carnallite -2.03 2.39 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Epsomite -0.22 -2.10 -1.88 MgSO4:7H2O - Glaserite -1.50 -5.30 -3.80 NaK3(SO4)2 + Epsomite -0.22 -2.06 -1.85 MgSO4:7H2O + Glaserite -1.40 -5.21 -3.80 NaK3(SO4)2 H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.02 1.59 1.57 NaCl - Hexahydrite -0.30 -1.94 -1.63 MgSO4:6H2O - Kainite -0.90 -1.10 -0.19 KMgClSO4:3H2O - Kalicinite -7.07 -17.13 -10.06 KHCO3 - Kieserite -0.98 -1.10 -0.12 MgSO4:H2O - Leonhardite -0.71 -1.60 -0.89 MgSO4:4H2O - Leonite -0.90 -4.88 -3.98 K2Mg(SO4)2:4H2O - Magnesite -2.27 -10.10 -7.83 MgCO3 - Mirabilite -1.22 -2.44 -1.21 Na2SO4:10H2O - Misenite -40.25 -51.05 -10.81 K8H6(SO4)7 - Nahcolite -5.13 -15.87 -10.74 NaHCO3 - Natron -10.78 -11.60 -0.82 Na2CO3:10H2O - Nesquehonite -5.43 -10.60 -5.17 MgCO3:3H2O - Pentahydrite -0.48 -1.77 -1.28 MgSO4:5H2O - Schoenite -0.89 -5.22 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.56 0.34 0.90 KCl - Thenardite -0.41 -0.76 -0.35 Na2SO4 - Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O + Halite 0.02 1.60 1.58 NaCl + Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O + Kainite -0.84 -1.04 -0.19 KMgClSO4:3H2O + Kalicinite -7.17 -17.11 -9.94 KHCO3 + Kieserite -0.79 -1.05 -0.27 MgSO4:H2O + Leonhardite -0.67 -1.56 -0.89 MgSO4:4H2O + Leonite -0.81 -4.79 -3.98 K2Mg(SO4)2:4H2O + Magnesite -2.24 -10.07 -7.83 MgCO3 + MgCl2_2H2O -11.84 2.71 14.56 MgCl2:2H2O + MgCl2_4H2O -4.60 2.38 6.98 MgCl2:4H2O + Mirabilite -1.18 -2.42 -1.24 Na2SO4:10H2O + Misenite -39.97 -50.78 -10.81 K8H6(SO4)7 + Nahcolite -5.12 -15.86 -10.74 NaHCO3 + Natron -10.78 -11.61 -0.82 Na2CO3:10H2O + Nesquehonite -5.41 -10.58 -5.17 MgCO3:3H2O + Pentahydrite -0.44 -1.73 -1.28 MgSO4:5H2O + Schoenite -0.80 -5.12 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.55 0.35 0.90 KCl + Thenardite -0.43 -0.73 -0.30 Na2SO4 + Trona -14.74 -26.12 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -300,23 +308,23 @@ Solution 1: Black Sea water Input Delta Input+Delta pH 8.000e+00 + 0.000e+00 = 8.000e+00 - Alkalinity 8.655e-04 + 0.000e+00 = 8.655e-04 + Alkalinity 7.720e-04 + 0.000e+00 = 7.720e-04 Br 4.401e-04 + 0.000e+00 = 4.401e-04 - C(4) 8.425e-04 + 0.000e+00 = 8.425e-04 + C(4) 7.491e-04 + 0.000e+00 = 7.491e-04 Ca 5.841e-03 + 0.000e+00 = 5.841e-03 Cl 2.930e-01 + 8.006e-04 = 2.938e-01 K 4.960e-03 + 1.034e-04 = 5.063e-03 Mg 2.807e-02 + -7.018e-04 = 2.737e-02 Na 2.544e-01 + 0.000e+00 = 2.544e-01 - S(6) 1.527e-02 + 7.631e-05 = 1.535e-02 + S(6) 1.527e-02 + 1.230e-04 = 1.539e-02 Solution 2: Composition during halite precipitation Input Delta Input+Delta pH 5.000e+00 + 0.000e+00 = 5.000e+00 - Alkalinity 7.757e-06 + -1.939e-07 = 7.563e-06 + Alkalinity 7.591e-06 + -1.898e-07 = 7.401e-06 Br 3.785e-02 + 9.440e-04 = 3.880e-02 - C(4) 7.178e-06 + 1.795e-07 = 7.358e-06 + C(4) 6.955e-06 + 1.739e-07 = 7.129e-06 Ca 0.000e+00 + 0.000e+00 = 0.000e+00 Cl 6.004e+00 + 1.501e-01 = 6.154e+00 K 4.578e-01 + -1.144e-02 = 4.464e-01 @@ -330,15 +338,15 @@ Solution fractions: Minimum Maximum Phase mole transfers: Minimum Maximum H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O - Calcite -3.814e-02 -3.910e-02 -3.704e-02 CaCO3 - CO2(g) -3.612e-02 -3.893e-02 -3.317e-02 CO2 - Gypsum -4.768e-01 -4.906e-01 -4.611e-01 CaSO4:2H2O - Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl + Calcite -3.402e-02 -3.487e-02 -3.304e-02 CaCO3 + CO2(g) -3.200e-02 -3.451e-02 -2.938e-02 CO2 + Gypsum -4.809e-01 -4.946e-01 -4.653e-01 CaSO4:2H2O + Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl Redox mole transfers: -Sum of residuals (epsilons in documentation): 1.926e+02 -Sum of delta/uncertainty limit: 9.823e+00 +Sum of residuals (epsilons in documentation): 2.034e+02 +Sum of delta/uncertainty limit: 9.946e+00 Maximum fractional error in element concentration: 2.500e-02 Model contains minimum number of phases. diff --git a/ex17b.out b/ex17b.out index a33fa790..154f3487 100644 --- a/ex17b.out +++ b/ex17b.out @@ -80,7 +80,7 @@ Initial solution 1. Black Sea water Elements Molality Moles Br 4.401e-04 4.401e-04 - C 8.425e-04 8.425e-04 Equilibrium with CO2(g) + C 7.491e-04 7.491e-04 Equilibrium with CO2(g) Ca 5.841e-03 5.841e-03 Cl 2.930e-01 2.930e-01 K 4.960e-03 4.960e-03 @@ -92,23 +92,23 @@ Initial solution 1. Black Sea water pH = 8.000 pe = 4.000 - Specific Conductance (µS/cm, 25°C) = 31377 + Specific Conductance (µS/cm, 25°C) = 31375 Density (g/cm³) = 1.01092 Volume (L) = 1.00789 Activity of water = 0.990 - Ionic strength = 3.752e-01 + Ionic strength = 3.751e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.655e-04 - Total CO2 (mol/kg) = 8.425e-04 + Total alkalinity (eq/kg) = 7.720e-04 + Total CO2 (mol/kg) = 7.491e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 0.89876 + Osmotic coefficient = 0.89867 Density of water = 0.99704 - Total H = 1.110132e+02 - Total O = 5.556982e+01 + Total H = 1.110131e+02 + Total O = 5.556954e+01 ----------------------------Distribution of species---------------------------- @@ -116,75 +116,80 @@ Initial solution 1. Black Sea water MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.670e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 - H+ 1.289e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 + OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 + H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 Br 4.401e-04 - Br- 4.401e-04 3.006e-04 -3.356 -3.522 -0.166 25.17 -C(4) 8.425e-04 - HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91 - CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 - MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 + Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.17 +C(4) 7.491e-04 + HCO3- 7.084e-04 4.931e-04 -3.150 -3.307 -0.157 25.91 + CO3-2 1.602e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 + MgCO3 1.434e-05 1.434e-05 -4.843 -4.843 0.000 -17.09 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09 Ca 5.841e-03 - Ca+2 5.841e-03 1.477e-03 -2.233 -2.831 -0.597 -16.97 + Ca+2 5.841e-03 1.446e-03 -2.233 -2.840 -0.606 -16.97 Cl 2.930e-01 - Cl- 2.930e-01 1.962e-01 -0.533 -0.707 -0.174 18.61 + Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 K 4.960e-03 - K+ 4.960e-03 3.421e-03 -2.305 -2.466 -0.161 9.48 + K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 Mg 2.807e-02 - Mg+2 2.805e-02 7.533e-03 -1.552 -2.123 -0.571 -20.69 - MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -0.032 (0) + Mg+2 2.805e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.434e-05 1.434e-05 -4.843 -4.843 0.000 -17.09 + MgOH+ 1.241e-06 1.153e-06 -5.906 -5.938 -0.032 (0) Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.32 - HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.28 -5.50 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.60 -1.78 K2SO4 - Bischofite -8.02 -3.56 4.46 MgCl2:6H2O - Bloedite -6.61 -8.96 -2.35 Na2Mg(SO4)2:4H2O + Anhydrite -1.27 -5.52 -4.25 CaSO4 + Aragonite -0.27 -8.49 -8.22 CaCO3 + Arcanite -5.73 -7.61 -1.88 K2SO4 + Artinite -3.24 16.42 19.66 Mg2CO3(OH)2:3H2O + Bischofite -8.16 -3.56 4.59 MgCl2:6H2O + Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O Brucite -3.24 -14.12 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + Burkeite -14.65 -15.42 -0.77 Na6CO3(SO4)2 + Calcite 0.02 -8.49 -8.50 CaCO3 + Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.94 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.40 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + Dolomite 0.83 -16.26 -17.08 CaMg(CO3)2 + Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O + Gaylussite -6.20 -15.63 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 + Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 + Goergeyite -5.85 -35.22 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.98 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.13 -13.80 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.81 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O + Halite -3.02 -1.44 1.58 NaCl + Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O + Huntite -0.69 9.56 10.24 CaMg3(CO3)4 + Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.17 -16.11 -9.94 KHCO3 + Kieserite -4.54 -4.81 -0.27 MgSO4:H2O + Labile_S -8.16 -13.83 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O + Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.97 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.63 -86.44 -10.81 K8H6(SO4)7 + MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O + MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O + Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O + Misenite -75.69 -86.50 -10.81 K8H6(SO4)7 Nahcolite -3.64 -14.38 -10.74 NaHCO3 Natron -6.34 -7.16 -0.82 Na2CO3:10H2O Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.67 -23.42 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O + Pirssonite -6.38 -15.61 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.65 -14.84 -5.19 Ca(OH)2 + Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.66 -13.11 -7.45 K2Ca(SO4)2:H2O - Thenardite -3.79 -4.14 -0.35 Na2SO4 + Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O + Thenardite -3.85 -4.15 -0.30 Na2SO4 Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -219,26 +224,26 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -1.28 -5.50 -4.22 0.000e+00 0 0.000e+00 -Bischofite -8.02 -3.56 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 0.000e+00 -Calcite -0.07 -8.48 -8.41 0.000e+00 0 0.000e+00 -Carnallite -11.07 -6.74 4.33 0.000e+00 0 0.000e+00 -Epsomite -2.94 -4.83 -1.88 0.000e+00 0 0.000e+00 -Glauberite -4.40 -9.65 -5.25 0.000e+00 0 0.000e+00 -Gypsum -0.93 -5.51 -4.58 0.000e+00 0 0.000e+00 -Halite -3.01 -1.44 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -3.19 -4.82 -1.63 0.000e+00 0 0.000e+00 -Kieserite -4.68 -4.80 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -9.67 -23.42 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -1.27 -5.52 -4.25 0.000e+00 0 0.000e+00 +Bischofite -8.16 -3.56 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.980e-06 +Calcite 0.00 -8.50 -8.50 0.000e+00 7.051e-06 7.051e-06 +Carnallite -11.16 -6.74 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.99 -4.84 -1.85 0.000e+00 0 0.000e+00 +Glauberite -4.32 -9.67 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.93 -5.53 -4.60 0.000e+00 0 0.000e+00 +Halite -3.02 -1.44 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -3.26 -4.83 -1.57 0.000e+00 0 0.000e+00 +Kieserite -4.54 -4.81 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 4.401e-04 4.401e-04 - C 8.425e-04 8.425e-04 - Ca 5.841e-03 5.841e-03 + C 7.361e-04 7.361e-04 + Ca 5.834e-03 5.834e-03 Cl 2.930e-01 2.930e-01 K 4.960e-03 4.960e-03 Mg 2.807e-02 2.807e-02 @@ -247,25 +252,25 @@ Polyhalite -9.67 -23.42 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 8.000 Charge balance + pH = 7.993 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 31377 + Specific Conductance (µS/cm, 25°C) = 31375 Density (g/cm³) = 1.01092 Volume (L) = 1.00789 Activity of water = 0.990 - Ionic strength = 3.752e-01 + Ionic strength = 3.751e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.655e-04 - Total CO2 (mol/kg) = 8.425e-04 + Total alkalinity (eq/kg) = 7.579e-04 + Total CO2 (mol/kg) = 7.361e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 - Iterations = 1 - Gamma iterations = 1 - Osmotic coefficient = 0.89876 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Iterations = 4 + Gamma iterations = 2 + Osmotic coefficient = 0.89867 Density of water = 0.99704 - Total H = 1.110132e+02 - Total O = 5.556982e+01 + Total H = 1.110131e+02 + Total O = 5.556951e+01 ----------------------------Distribution of species---------------------------- @@ -273,76 +278,81 @@ Polyhalite -9.67 -23.42 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.670e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 - H+ 1.289e-08 1.000e-08 -7.890 -8.000 -0.110 0.00 + OH- 1.641e-06 9.853e-07 -5.785 -6.006 -0.221 -3.15 + H+ 1.312e-08 1.017e-08 -7.882 -7.993 -0.110 0.00 H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 Br 4.401e-04 - Br- 4.401e-04 3.006e-04 -3.356 -3.522 -0.166 25.17 -C(4) 8.425e-04 - HCO3- 8.017e-04 4.931e-04 -3.096 -3.307 -0.211 25.91 - CO3-2 1.603e-05 2.258e-06 -4.795 -5.646 -0.851 -1.35 - MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 + Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.17 +C(4) 7.361e-04 + HCO3- 6.964e-04 4.847e-04 -3.157 -3.315 -0.157 25.91 + CO3-2 1.548e-05 2.182e-06 -4.810 -5.661 -0.851 -1.35 + MgCO3 1.386e-05 1.386e-05 -4.858 -4.858 0.000 -17.09 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09 -Ca 5.841e-03 - Ca+2 5.841e-03 1.477e-03 -2.233 -2.831 -0.597 -16.97 +Ca 5.834e-03 + Ca+2 5.834e-03 1.445e-03 -2.234 -2.840 -0.606 -16.97 Cl 2.930e-01 - Cl- 2.930e-01 1.962e-01 -0.533 -0.707 -0.174 18.61 + Cl- 2.930e-01 1.964e-01 -0.533 -0.707 -0.174 18.61 K 4.960e-03 - K+ 4.960e-03 3.421e-03 -2.305 -2.466 -0.161 9.48 + K+ 4.960e-03 3.419e-03 -2.305 -2.466 -0.162 9.48 Mg 2.807e-02 - Mg+2 2.805e-02 7.533e-03 -1.552 -2.123 -0.571 -20.69 - MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 - MgOH+ 1.246e-06 1.158e-06 -5.904 -5.936 -0.032 (0) + Mg+2 2.806e-02 7.498e-03 -1.552 -2.125 -0.573 -20.69 + MgCO3 1.386e-05 1.386e-05 -4.858 -4.858 0.000 -17.09 + MgOH+ 1.220e-06 1.133e-06 -5.914 -5.946 -0.032 (0) Na 2.544e-01 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 S(6) 1.527e-02 - SO4-2 1.527e-02 2.124e-03 -1.816 -2.673 -0.857 17.32 - HSO4- 2.958e-09 2.023e-09 -8.529 -8.694 -0.165 40.79 + SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 + HSO4- 2.952e-09 2.019e-09 -8.530 -8.695 -0.165 40.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.28 -5.50 -4.22 CaSO4 - Aragonite -0.26 -8.48 -8.22 CaCO3 - Arcanite -5.83 -7.60 -1.78 K2SO4 - Bischofite -8.02 -3.56 4.46 MgCl2:6H2O - Bloedite -6.61 -8.96 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.24 -14.12 -10.88 Mg(OH)2 - Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 - Calcite -0.07 -8.48 -8.41 CaCO3 - Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O + Anhydrite -1.27 -5.52 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -5.73 -7.61 -1.88 K2SO4 + Artinite -3.27 16.39 19.66 Mg2CO3(OH)2:3H2O + Bischofite -8.16 -3.56 4.59 MgCl2:6H2O + Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.26 -14.14 -10.88 Mg(OH)2 + Burkeite -14.67 -15.44 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 - Epsomite -2.94 -4.83 -1.88 MgSO4:7H2O - Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 - Glauberite -4.40 -9.65 -5.25 Na2Ca(SO4)2 - Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O + Dolomite 0.80 -16.29 -17.08 CaMg(CO3)2 + Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O + Gaylussite -6.23 -15.66 -9.42 CaNa2(CO3)2:5H2O + Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 + Glauberite -4.32 -9.67 -5.35 Na2Ca(SO4)2 + Goergeyite -5.86 -35.22 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.93 -5.53 -4.60 CaSO4:2H2O H2O(g) -1.51 -0.00 1.50 H2O - Halite -3.01 -1.44 1.57 NaCl - Hexahydrite -3.19 -4.82 -1.63 MgSO4:6H2O - Kainite -7.79 -7.98 -0.19 KMgClSO4:3H2O - Kalicinite -6.05 -16.11 -10.06 KHCO3 - Kieserite -4.68 -4.80 -0.12 MgSO4:H2O - Labile_S -8.13 -13.80 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.93 -4.81 -0.89 MgSO4:4H2O - Leonite -8.44 -12.42 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.06 -7.77 -7.83 MgCO3 - Mirabilite -2.97 -4.19 -1.21 Na2SO4:10H2O - Misenite -75.63 -86.44 -10.81 K8H6(SO4)7 - Nahcolite -3.64 -14.38 -10.74 NaHCO3 - Natron -6.34 -7.16 -0.82 Na2CO3:10H2O - Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O - Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O - Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -9.67 -23.42 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.64 -14.83 -5.19 Ca(OH)2 - Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O + Halite -3.02 -1.44 1.58 NaCl + Hexahydrite -3.26 -4.83 -1.57 MgSO4:6H2O + Huntite -0.75 9.50 10.24 CaMg3(CO3)4 + Kainite -7.80 -7.99 -0.19 KMgClSO4:3H2O + Kalicinite -6.18 -16.12 -9.94 KHCO3 + Kieserite -4.54 -4.81 -0.27 MgSO4:H2O + Labile_S -8.16 -13.84 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.94 -4.82 -0.89 MgSO4:4H2O + Leonite -8.46 -12.44 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.05 -7.79 -7.83 MgCO3 + MgCl2_2H2O -18.10 -3.55 14.56 MgCl2:2H2O + MgCl2_4H2O -10.53 -3.56 6.98 MgCl2:4H2O + Mirabilite -2.96 -4.20 -1.24 Na2SO4:10H2O + Misenite -75.65 -86.45 -10.81 K8H6(SO4)7 + Nahcolite -3.65 -14.39 -10.74 NaHCO3 + Natron -6.35 -7.18 -0.82 Na2CO3:10H2O + Nesquehonite -2.63 -7.80 -5.17 MgCO3:3H2O + Pentahydrite -3.54 -4.83 -1.28 MgSO4:5H2O + Pirssonite -6.41 -15.64 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -9.73 -23.47 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.66 -14.85 -5.19 Ca(OH)2 + Schoenite -8.12 -12.44 -4.33 K2Mg(SO4)2:6H2O Sylvite -4.07 -3.17 0.90 KCl - Syngenite -5.66 -13.11 -7.45 K2Ca(SO4)2:H2O - Thenardite -3.79 -4.14 -0.35 Na2SO4 - Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O + Syngenite -6.71 -13.14 -6.43 K2Ca(SO4)2:H2O + Thenardite -3.85 -4.15 -0.30 Na2SO4 + Trona -10.15 -21.53 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -372,26 +382,26 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.78 -5.00 -4.22 0.000e+00 0 0.000e+00 -Bischofite -6.81 -2.36 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.895e-04 -Calcite 0.00 -8.41 -8.41 0.000e+00 3.012e-04 3.012e-04 -Carnallite -9.04 -4.71 4.33 0.000e+00 0 0.000e+00 -Epsomite -2.45 -4.33 -1.88 0.000e+00 0 0.000e+00 -Glauberite -2.90 -8.15 -5.25 0.000e+00 0 0.000e+00 -Gypsum -0.45 -5.03 -4.58 0.000e+00 0 0.000e+00 -Halite -2.16 -0.59 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -2.69 -4.32 -1.63 0.000e+00 0 0.000e+00 -Kieserite -4.14 -4.26 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -7.19 -20.94 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.77 -5.02 -4.25 0.000e+00 0 0.000e+00 +Bischofite -6.95 -2.36 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.572e-04 +Calcite 0.00 -8.50 -8.50 7.051e-06 2.775e-04 2.704e-04 +Carnallite -9.13 -4.71 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.50 -4.35 -1.85 0.000e+00 0 0.000e+00 +Glauberite -2.83 -8.18 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.44 -5.04 -4.60 0.000e+00 0 0.000e+00 +Halite -2.17 -0.59 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.77 -4.34 -1.57 0.000e+00 0 0.000e+00 +Kieserite -4.01 -4.28 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -7.26 -21.01 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 1.252e-03 4.401e-04 - C 7.164e-04 2.518e-04 - Ca 1.576e-02 5.540e-03 + C 5.932e-04 2.085e-04 + Ca 1.583e-02 5.564e-03 Cl 8.339e-01 2.930e-01 K 1.411e-02 4.960e-03 Mg 7.987e-02 2.807e-02 @@ -400,25 +410,25 @@ Polyhalite -7.19 -20.94 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.844 Charge balance + pH = 7.798 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 70390 + Specific Conductance (µS/cm, 25°C) = 70414 Density (g/cm³) = 1.03527 Volume (L) = 0.35767 Activity of water = 0.972 Ionic strength = 1.065e+00 Mass of water (kg) = 3.514e-01 - Total alkalinity (eq/kg) = 7.488e-04 - Total CO2 (mol/kg) = 7.164e-04 + Total alkalinity (eq/kg) = 6.177e-04 + Total CO2 (mol/kg) = 5.932e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 14 Gamma iterations = 3 - Osmotic coefficient = 0.91518 + Osmotic coefficient = 0.91503 Density of water = 0.99704 - Total H = 3.901324e+01 - Total O = 1.956834e+01 + Total H = 3.901314e+01 + Total O = 1.956818e+01 ----------------------------Distribution of species---------------------------- @@ -426,76 +436,81 @@ Polyhalite -7.19 -20.94 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.461e-06 6.868e-07 -5.835 -6.163 -0.328 -2.00 - H+ 1.634e-08 1.433e-08 -7.787 -7.844 -0.057 0.00 + OH- 1.314e-06 6.173e-07 -5.882 -6.210 -0.328 -2.00 + H+ 1.817e-08 1.594e-08 -7.741 -7.798 -0.057 0.00 H2O 5.551e+01 9.722e-01 1.744 -0.012 0.000 18.07 Br 1.252e-03 Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.47 -C(4) 7.164e-04 - HCO3- 6.690e-04 3.379e-04 -3.175 -3.471 -0.297 27.45 - CO3-2 1.911e-05 1.080e-06 -4.719 -5.967 -1.248 0.62 - MgCO3 1.898e-05 1.898e-05 -4.722 -4.722 0.000 -17.09 +C(4) 5.932e-04 + HCO3- 5.532e-04 3.037e-04 -3.257 -3.518 -0.260 27.45 + CO3-2 1.544e-05 8.723e-07 -4.811 -6.059 -1.248 0.62 + MgCO3 1.517e-05 1.517e-05 -4.819 -4.819 0.000 -17.09 CO2 9.322e-06 1.093e-05 -5.030 -4.961 0.069 29.09 -Ca 1.576e-02 - Ca+2 1.576e-02 3.634e-03 -1.802 -2.440 -0.637 -16.43 +Ca 1.583e-02 + Ca+2 1.583e-02 3.613e-03 -1.800 -2.442 -0.642 -16.43 Cl 8.339e-01 - Cl- 8.339e-01 5.002e-01 -0.079 -0.301 -0.222 18.97 + Cl- 8.339e-01 5.010e-01 -0.079 -0.300 -0.221 18.97 K 1.411e-02 - K+ 1.411e-02 8.951e-03 -1.850 -2.048 -0.198 9.88 + K+ 1.411e-02 8.943e-03 -1.850 -2.049 -0.198 9.88 Mg 7.987e-02 - Mg+2 7.985e-02 2.075e-02 -1.098 -1.683 -0.585 -20.14 - MgCO3 1.898e-05 1.898e-05 -4.722 -4.722 0.000 -17.09 - MgOH+ 2.214e-06 2.185e-06 -5.655 -5.660 -0.006 (0) + Mg+2 7.986e-02 2.053e-02 -1.098 -1.688 -0.590 -20.14 + MgCO3 1.517e-05 1.517e-05 -4.819 -4.819 0.000 -17.09 + MgOH+ 1.969e-06 1.944e-06 -5.706 -5.711 -0.006 (0) Na 7.238e-01 - Na+ 7.238e-01 5.136e-01 -0.140 -0.289 -0.149 -0.27 + Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27 S(6) 4.345e-02 - SO4-2 4.345e-02 2.733e-03 -1.362 -2.563 -1.201 19.41 - HSO4- 6.105e-09 3.730e-09 -8.214 -8.428 -0.214 41.13 + SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.41 + HSO4- 6.566e-09 4.013e-09 -8.183 -8.397 -0.214 41.13 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.78 -5.00 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.88 -6.66 -1.78 K2SO4 - Bischofite -6.81 -2.36 4.46 MgCl2:6H2O - Bloedite -5.09 -7.44 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.13 -14.01 -10.88 Mg(OH)2 - Burkeite -12.06 -12.83 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -9.04 -4.71 4.33 KMgCl3:6H2O + Anhydrite -0.77 -5.02 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.80 -6.68 -1.88 K2SO4 + Artinite -3.22 16.44 19.66 Mg2CO3(OH)2:3H2O + Bischofite -6.95 -2.36 4.59 MgCl2:6H2O + Bloedite -5.12 -7.47 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.23 -14.11 -10.88 Mg(OH)2 + Burkeite -12.18 -12.95 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -9.13 -4.71 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.03 -16.06 -17.08 CaMg(CO3)2 - Epsomite -2.45 -4.33 -1.88 MgSO4:7H2O - Gaylussite -5.59 -15.01 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.76 -11.56 -3.80 NaK3(SO4)2 - Glauberite -2.90 -8.15 -5.25 Na2Ca(SO4)2 - Gypsum -0.45 -5.03 -4.58 CaSO4:2H2O + Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2 + Epsomite -2.50 -4.35 -1.85 MgSO4:7H2O + Gaylussite -5.78 -15.20 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.79 -11.59 -3.80 NaK3(SO4)2 + Glauberite -2.83 -8.18 -5.35 Na2Ca(SO4)2 + Goergeyite -2.42 -31.79 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.44 -5.04 -4.60 CaSO4:2H2O H2O(g) -1.52 -0.01 1.50 H2O - Halite -2.16 -0.59 1.57 NaCl - Hexahydrite -2.69 -4.32 -1.63 MgSO4:6H2O - Kainite -6.44 -6.63 -0.19 KMgClSO4:3H2O - Kalicinite -5.80 -15.86 -10.06 KHCO3 - Kieserite -4.14 -4.26 -0.12 MgSO4:H2O - Labile_S -5.64 -11.31 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.41 -4.30 -0.89 MgSO4:4H2O - Leonite -6.98 -10.96 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.18 -7.65 -7.83 MgCO3 - Mirabilite -2.05 -3.26 -1.21 Na2SO4:10H2O - Misenite -70.59 -81.39 -10.81 K8H6(SO4)7 - Nahcolite -3.36 -14.10 -10.74 NaHCO3 - Natron -5.84 -6.67 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.69 -5.17 MgCO3:3H2O - Pentahydrite -3.02 -4.31 -1.28 MgSO4:5H2O - Pirssonite -5.74 -14.98 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -7.19 -20.94 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.65 -10.98 -4.33 K2Mg(SO4)2:6H2O + Halite -2.17 -0.59 1.58 NaCl + Hexahydrite -2.77 -4.34 -1.57 MgSO4:6H2O + Huntite -0.63 9.61 10.24 CaMg3(CO3)4 + Kainite -6.46 -6.65 -0.19 KMgClSO4:3H2O + Kalicinite -5.97 -15.91 -9.94 KHCO3 + Kieserite -4.01 -4.28 -0.27 MgSO4:H2O + Labile_S -5.68 -11.36 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.43 -4.31 -0.89 MgSO4:4H2O + Leonite -7.01 -10.99 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.09 -7.75 -7.83 MgCO3 + MgCl2_2H2O -16.87 -2.31 14.56 MgCl2:2H2O + MgCl2_4H2O -9.32 -2.34 6.98 MgCl2:4H2O + Mirabilite -2.04 -3.28 -1.24 Na2SO4:10H2O + Misenite -70.41 -81.22 -10.81 K8H6(SO4)7 + Nahcolite -3.40 -14.15 -10.74 NaHCO3 + Natron -5.94 -6.76 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -3.04 -4.33 -1.28 MgSO4:5H2O + Pirssonite -5.93 -15.16 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -7.26 -21.01 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.67 -14.86 -5.19 Ca(OH)2 + Schoenite -6.69 -11.01 -4.33 K2Mg(SO4)2:6H2O Sylvite -3.25 -2.35 0.90 KCl - Syngenite -4.23 -11.67 -7.45 K2Ca(SO4)2:H2O - Thenardite -2.79 -3.14 -0.35 Na2SO4 - Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O + Syngenite -5.28 -11.71 -6.43 K2Ca(SO4)2:H2O + Thenardite -2.86 -3.16 -0.30 Na2SO4 + Trona -9.42 -20.81 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -525,26 +540,26 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.66 -4.88 -4.22 0.000e+00 0 0.000e+00 -Bischofite -6.53 -2.07 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.233e-05 -Calcite 0.00 -8.41 -8.41 3.012e-04 3.355e-04 3.438e-05 -Carnallite -8.57 -4.24 4.33 0.000e+00 0 0.000e+00 -Epsomite -2.34 -4.22 -1.88 0.000e+00 0 0.000e+00 -Glauberite -2.56 -7.81 -5.25 0.000e+00 0 0.000e+00 -Gypsum -0.33 -4.91 -4.58 0.000e+00 0 0.000e+00 -Halite -1.96 -0.39 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -2.57 -4.21 -1.63 0.000e+00 0 0.000e+00 -Kieserite -4.01 -4.13 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -6.63 -20.37 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.65 -4.90 -4.25 0.000e+00 0 0.000e+00 +Bischofite -6.67 -2.08 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.604e-05 +Calcite 0.00 -8.50 -8.50 2.775e-04 3.051e-04 2.759e-05 +Carnallite -8.66 -4.24 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.40 -4.24 -1.85 0.000e+00 0 0.000e+00 +Glauberite -2.49 -7.84 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.33 -4.93 -4.60 0.000e+00 0 0.000e+00 +Halite -1.97 -0.39 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.66 -4.23 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.88 -4.15 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 1.575e-03 4.401e-04 - C 6.624e-04 1.850e-04 - Ca 1.971e-02 5.506e-03 + C 5.542e-04 1.548e-04 + Ca 1.982e-02 5.536e-03 Cl 1.049e+00 2.930e-01 K 1.775e-02 4.960e-03 Mg 1.005e-01 2.807e-02 @@ -553,25 +568,25 @@ Polyhalite -6.63 -20.37 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.789 Charge balance + pH = 7.742 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 82775 - Density (g/cm³) = 1.04463 + Specific Conductance (µS/cm, 25°C) = 82814 + Density (g/cm³) = 1.04464 Volume (L) = 0.28547 Activity of water = 0.965 - Ionic strength = 1.339e+00 + Ionic strength = 1.340e+00 Mass of water (kg) = 2.794e-01 - Total alkalinity (eq/kg) = 6.958e-04 - Total CO2 (mol/kg) = 6.624e-04 + Total alkalinity (eq/kg) = 5.795e-04 + Total CO2 (mol/kg) = 5.542e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 7 Gamma iterations = 3 - Osmotic coefficient = 0.92661 + Osmotic coefficient = 0.92645 Density of water = 0.99704 - Total H = 3.101324e+01 - Total O = 1.556817e+01 + Total H = 3.101314e+01 + Total O = 1.556805e+01 ----------------------------Distribution of species---------------------------- @@ -579,76 +594,81 @@ Polyhalite -6.63 -20.37 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.368e-06 6.011e-07 -5.864 -6.221 -0.357 -1.59 - H+ 1.728e-08 1.624e-08 -7.762 -7.789 -0.027 0.00 + OH- 1.227e-06 5.394e-07 -5.911 -6.268 -0.357 -1.59 + H+ 1.925e-08 1.810e-08 -7.716 -7.742 -0.027 0.00 H2O 5.551e+01 9.647e-01 1.744 -0.016 0.000 18.07 Br 1.575e-03 - Br- 1.575e-03 9.886e-04 -2.803 -3.005 -0.202 25.56 -C(4) 6.624e-04 - HCO3- 6.149e-04 2.957e-04 -3.211 -3.529 -0.318 28.02 - MgCO3 1.952e-05 1.952e-05 -4.710 -4.710 0.000 -17.09 - CO3-2 1.897e-05 8.336e-07 -4.722 -6.079 -1.357 1.25 + Br- 1.575e-03 9.887e-04 -2.803 -3.005 -0.202 25.56 +C(4) 5.542e-04 + HCO3- 5.144e-04 2.653e-04 -3.289 -3.576 -0.288 28.02 + MgCO3 1.553e-05 1.553e-05 -4.809 -4.809 0.000 -17.09 + CO3-2 1.527e-05 6.711e-07 -4.816 -6.173 -1.357 1.25 CO2 8.949e-06 1.093e-05 -5.048 -4.961 0.087 29.09 -Ca 1.971e-02 - Ca+2 1.971e-02 4.708e-03 -1.705 -2.327 -0.622 -16.27 +Ca 1.982e-02 + Ca+2 1.982e-02 4.697e-03 -1.703 -2.328 -0.625 -16.27 Cl 1.049e+00 - Cl- 1.049e+00 6.168e-01 0.021 -0.210 -0.231 19.08 + Cl- 1.049e+00 6.177e-01 0.021 -0.209 -0.230 19.08 K 1.775e-02 - K+ 1.775e-02 1.113e-02 -1.751 -1.954 -0.203 10.02 + K+ 1.775e-02 1.111e-02 -1.751 -1.954 -0.203 10.02 Mg 1.005e-01 - Mg+2 1.005e-01 2.763e-02 -0.998 -1.559 -0.561 -19.97 - MgCO3 1.952e-05 1.952e-05 -4.710 -4.710 0.000 -17.09 - MgOH+ 2.584e-06 2.548e-06 -5.588 -5.594 -0.006 (0) + Mg+2 1.005e-01 2.730e-02 -0.998 -1.564 -0.566 -19.97 + MgCO3 1.553e-05 1.553e-05 -4.809 -4.809 0.000 -17.09 + MgOH+ 2.290e-06 2.259e-06 -5.640 -5.646 -0.006 (0) Na 9.105e-01 - Na+ 9.105e-01 6.546e-01 -0.041 -0.184 -0.143 -0.14 + Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14 S(6) 5.466e-02 - SO4-2 5.466e-02 2.781e-03 -1.262 -2.556 -1.293 20.03 - HSO4- 7.235e-09 4.304e-09 -8.141 -8.366 -0.226 41.22 + SO4-2 5.466e-02 2.684e-03 -1.262 -2.571 -1.309 20.03 + HSO4- 7.779e-09 4.628e-09 -8.109 -8.335 -0.226 41.22 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.66 -4.88 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.69 -6.46 -1.78 K2SO4 - Bischofite -6.53 -2.07 4.46 MgCl2:6H2O - Bloedite -4.75 -7.10 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.12 -14.00 -10.88 Mg(OH)2 - Burkeite -11.52 -12.29 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -8.57 -4.24 4.33 KMgCl3:6H2O + Anhydrite -0.65 -4.90 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.60 -6.48 -1.88 K2SO4 + Artinite -3.22 16.44 19.66 Mg2CO3(OH)2:3H2O + Bischofite -6.67 -2.08 4.59 MgCl2:6H2O + Bloedite -4.79 -7.14 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.22 -14.10 -10.88 Mg(OH)2 + Burkeite -11.65 -12.42 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -8.66 -4.24 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.04 -16.04 -17.08 CaMg(CO3)2 - Epsomite -2.34 -4.22 -1.88 MgSO4:7H2O - Gaylussite -5.51 -14.93 -9.42 CaNa2(CO3)2:5H2O - Glaserite -7.35 -11.16 -3.80 NaK3(SO4)2 - Glauberite -2.56 -7.81 -5.25 Na2Ca(SO4)2 - Gypsum -0.33 -4.91 -4.58 CaSO4:2H2O + Dolomite 0.84 -16.24 -17.08 CaMg(CO3)2 + Epsomite -2.40 -4.24 -1.85 MgSO4:7H2O + Gaylussite -5.70 -15.12 -9.42 CaNa2(CO3)2:5H2O + Glaserite -7.39 -11.19 -3.80 NaK3(SO4)2 + Glauberite -2.49 -7.84 -5.35 Na2Ca(SO4)2 + Goergeyite -1.62 -30.99 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.33 -4.93 -4.60 CaSO4:2H2O H2O(g) -1.52 -0.02 1.50 H2O - Halite -1.96 -0.39 1.57 NaCl - Hexahydrite -2.57 -4.21 -1.63 MgSO4:6H2O - Kainite -6.13 -6.32 -0.19 KMgClSO4:3H2O - Kalicinite -5.76 -15.82 -10.06 KHCO3 - Kieserite -4.01 -4.13 -0.12 MgSO4:H2O - Labile_S -5.09 -10.76 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.29 -4.18 -0.89 MgSO4:4H2O - Leonite -6.66 -10.64 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.20 -7.64 -7.83 MgCO3 - Mirabilite -1.87 -3.08 -1.21 Na2SO4:10H2O - Misenite -69.45 -80.26 -10.81 K8H6(SO4)7 - Nahcolite -3.31 -14.05 -10.74 NaHCO3 - Natron -5.78 -6.60 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.91 -4.19 -1.28 MgSO4:5H2O - Pirssonite -5.65 -14.88 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -6.63 -20.37 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.58 -14.77 -5.19 Ca(OH)2 - Schoenite -6.34 -10.67 -4.33 K2Mg(SO4)2:6H2O + Halite -1.97 -0.39 1.58 NaCl + Hexahydrite -2.66 -4.23 -1.57 MgSO4:6H2O + Huntite -0.60 9.64 10.24 CaMg3(CO3)4 + Kainite -6.15 -6.35 -0.19 KMgClSO4:3H2O + Kalicinite -5.93 -15.87 -9.94 KHCO3 + Kieserite -3.88 -4.15 -0.27 MgSO4:H2O + Labile_S -5.14 -10.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.31 -4.20 -0.89 MgSO4:4H2O + Leonite -6.70 -10.68 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.10 -7.74 -7.83 MgCO3 + MgCl2_2H2O -16.57 -2.01 14.56 MgCl2:2H2O + MgCl2_4H2O -9.02 -2.04 6.98 MgCl2:4H2O + Mirabilite -1.85 -3.09 -1.24 Na2SO4:10H2O + Misenite -69.28 -80.09 -10.81 K8H6(SO4)7 + Nahcolite -3.36 -14.10 -10.74 NaHCO3 + Natron -5.87 -6.70 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O + Pentahydrite -2.93 -4.21 -1.28 MgSO4:5H2O + Pirssonite -5.84 -15.07 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -6.70 -20.44 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.67 -14.86 -5.19 Ca(OH)2 + Schoenite -6.38 -10.71 -4.33 K2Mg(SO4)2:6H2O Sylvite -3.06 -2.16 0.90 KCl - Syngenite -3.91 -11.36 -7.45 K2Ca(SO4)2:H2O - Thenardite -2.57 -2.92 -0.35 Na2SO4 - Trona -9.15 -20.53 -11.38 Na3H(CO3)2:2H2O + Syngenite -4.96 -11.39 -6.43 K2Ca(SO4)2:H2O + Thenardite -2.64 -2.94 -0.30 Na2SO4 + Trona -9.29 -20.67 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -678,53 +698,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.49 -4.71 -4.22 0.000e+00 0 0.000e+00 -Bischofite -6.13 -1.68 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.086e-05 -Calcite 0.00 -8.41 -8.41 3.355e-04 3.685e-04 3.298e-05 -Carnallite -7.92 -3.59 4.33 0.000e+00 0 0.000e+00 -Epsomite -2.20 -4.08 -1.88 0.000e+00 0 0.000e+00 -Glauberite -2.10 -7.35 -5.25 0.000e+00 0 0.000e+00 -Gypsum -0.18 -4.76 -4.58 0.000e+00 0 0.000e+00 -Halite -1.70 -0.13 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -2.42 -4.06 -1.63 0.000e+00 0 0.000e+00 -Kieserite -3.83 -3.95 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -5.86 -19.61 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.48 -4.73 -4.25 0.000e+00 0 0.000e+00 +Bischofite -6.28 -1.68 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.510e-05 +Calcite 0.00 -8.50 -8.50 3.051e-04 3.317e-04 2.668e-05 +Carnallite -8.02 -3.60 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.25 -4.10 -1.85 0.000e+00 0 0.000e+00 +Glauberite -2.03 -7.38 -5.35 0.000e+00 0 0.000e+00 +Gypsum -0.17 -4.77 -4.60 0.000e+00 0 0.000e+00 +Halite -1.71 -0.13 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.51 -4.08 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.70 -3.97 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -5.94 -19.68 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 2.123e-03 4.401e-04 - C 5.846e-04 1.212e-04 - Ca 2.640e-02 5.473e-03 + C 4.970e-04 1.030e-04 + Ca 2.658e-02 5.509e-03 Cl 1.414e+00 2.930e-01 K 2.393e-02 4.960e-03 Mg 1.354e-01 2.807e-02 Na 1.227e+00 2.544e-01 - S 7.366e-02 1.527e-02 + S 7.367e-02 1.527e-02 ----------------------------Description of solution---------------------------- - pH = 7.707 Charge balance + pH = 7.659 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 102793 - Density (g/cm³) = 1.06015 + Specific Conductance (µS/cm, 25°C) = 102857 + Density (g/cm³) = 1.06016 Volume (L) = 0.21331 Activity of water = 0.952 Ionic strength = 1.805e+00 Mass of water (kg) = 2.073e-01 - Total alkalinity (eq/kg) = 6.195e-04 - Total CO2 (mol/kg) = 5.846e-04 + Total alkalinity (eq/kg) = 5.235e-04 + Total CO2 (mol/kg) = 4.970e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 0.94927 + Osmotic coefficient = 0.94910 Density of water = 0.99704 - Total H = 2.301324e+01 - Total O = 1.156801e+01 + Total H = 2.301314e+01 + Total O = 1.156792e+01 ----------------------------Distribution of species---------------------------- @@ -732,76 +752,81 @@ Polyhalite -5.86 -19.61 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.229e-06 4.905e-07 -5.910 -6.309 -0.399 -0.90 - H+ 1.834e-08 1.964e-08 -7.737 -7.707 0.030 0.00 + OH- 1.102e-06 4.396e-07 -5.958 -6.357 -0.399 -0.90 + H+ 2.045e-08 2.191e-08 -7.689 -7.659 0.030 0.00 H2O 5.551e+01 9.516e-01 1.744 -0.022 0.000 18.07 Br 2.123e-03 - Br- 2.123e-03 1.332e-03 -2.673 -2.875 -0.202 25.67 -C(4) 5.846e-04 - HCO3- 5.376e-04 2.413e-04 -3.270 -3.617 -0.348 28.97 - MgCO3 2.035e-05 2.035e-05 -4.691 -4.691 0.000 -17.09 - CO3-2 1.835e-05 5.627e-07 -4.736 -6.250 -1.513 2.21 - CO2 8.352e-06 1.093e-05 -5.078 -4.961 0.117 29.09 -Ca 2.640e-02 - Ca+2 2.640e-02 6.975e-03 -1.578 -2.156 -0.578 -16.03 + Br- 2.123e-03 1.333e-03 -2.673 -2.875 -0.202 25.67 +C(4) 4.970e-04 + HCO3- 4.578e-04 2.163e-04 -3.339 -3.665 -0.326 28.97 + MgCO3 1.612e-05 1.612e-05 -4.793 -4.793 0.000 -17.09 + CO3-2 1.474e-05 4.519e-07 -4.831 -6.345 -1.513 2.21 + CO2 8.351e-06 1.093e-05 -5.078 -4.961 0.117 29.09 +Ca 2.658e-02 + Ca+2 2.658e-02 6.974e-03 -1.575 -2.156 -0.581 -16.03 Cl 1.414e+00 - Cl- 1.414e+00 8.141e-01 0.150 -0.089 -0.240 19.23 + Cl- 1.414e+00 8.154e-01 0.150 -0.089 -0.239 19.23 K 2.393e-02 - K+ 2.393e-02 1.488e-02 -1.621 -1.827 -0.206 10.24 + K+ 2.393e-02 1.486e-02 -1.621 -1.828 -0.207 10.24 Mg 1.354e-01 - Mg+2 1.354e-01 4.268e-02 -0.868 -1.370 -0.501 -19.72 - MgCO3 2.035e-05 2.035e-05 -4.691 -4.691 0.000 -17.09 - MgOH+ 3.318e-06 3.211e-06 -5.479 -5.493 -0.014 (0) + Mg+2 1.354e-01 4.210e-02 -0.868 -1.376 -0.507 -19.72 + MgCO3 1.612e-05 1.612e-05 -4.793 -4.793 0.000 -17.09 + MgOH+ 2.932e-06 2.838e-06 -5.533 -5.547 -0.014 (0) Na 1.227e+00 - Na+ 1.227e+00 9.131e-01 0.089 -0.039 -0.128 0.06 -S(6) 7.366e-02 - SO4-2 7.366e-02 2.773e-03 -1.133 -2.557 -1.424 20.94 - HSO4- 9.045e-09 5.188e-09 -8.044 -8.285 -0.241 41.36 + Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06 +S(6) 7.367e-02 + SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.94 + HSO4- 9.726e-09 5.579e-09 -8.012 -8.253 -0.241 41.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.49 -4.71 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.44 -6.21 -1.78 K2SO4 - Bischofite -6.13 -1.68 4.46 MgCl2:6H2O - Bloedite -4.30 -6.65 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.11 -13.99 -10.88 Mg(OH)2 - Burkeite -10.83 -11.60 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -7.92 -3.59 4.33 KMgCl3:6H2O + Anhydrite -0.48 -4.73 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.35 -6.23 -1.88 K2SO4 + Artinite -3.21 16.45 19.66 Mg2CO3(OH)2:3H2O + Bischofite -6.28 -1.68 4.59 MgCl2:6H2O + Bloedite -4.34 -6.69 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.21 -14.09 -10.88 Mg(OH)2 + Burkeite -10.95 -11.73 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -8.02 -3.60 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.06 -16.03 -17.08 CaMg(CO3)2 - Epsomite -2.20 -4.08 -1.88 MgSO4:7H2O - Gaylussite -5.42 -14.84 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.83 -10.64 -3.80 NaK3(SO4)2 - Glauberite -2.10 -7.35 -5.25 Na2Ca(SO4)2 - Gypsum -0.18 -4.76 -4.58 CaSO4:2H2O + Dolomite 0.86 -16.22 -17.08 CaMg(CO3)2 + Epsomite -2.25 -4.10 -1.85 MgSO4:7H2O + Gaylussite -5.61 -15.03 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.87 -10.67 -3.80 NaK3(SO4)2 + Glauberite -2.03 -7.38 -5.35 Na2Ca(SO4)2 + Goergeyite -0.53 -29.90 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.17 -4.77 -4.60 CaSO4:2H2O H2O(g) -1.52 -0.02 1.50 H2O - Halite -1.70 -0.13 1.57 NaCl - Hexahydrite -2.42 -4.06 -1.63 MgSO4:6H2O - Kainite -5.72 -5.91 -0.19 KMgClSO4:3H2O - Kalicinite -5.73 -15.78 -10.06 KHCO3 - Kieserite -3.83 -3.95 -0.12 MgSO4:H2O - Labile_S -4.36 -10.03 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -3.13 -4.01 -0.89 MgSO4:4H2O - Leonite -6.25 -10.22 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.21 -7.62 -7.83 MgCO3 - Mirabilite -1.64 -2.85 -1.21 Na2SO4:10H2O - Misenite -67.95 -78.76 -10.81 K8H6(SO4)7 - Nahcolite -3.25 -14.00 -10.74 NaHCO3 - Natron -5.72 -6.54 -0.82 Na2CO3:10H2O - Nesquehonite -2.52 -7.68 -5.17 MgCO3:3H2O - Pentahydrite -2.75 -4.03 -1.28 MgSO4:5H2O - Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -5.86 -19.61 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.59 -14.78 -5.19 Ca(OH)2 - Schoenite -5.94 -10.27 -4.33 K2Mg(SO4)2:6H2O + Halite -1.71 -0.13 1.58 NaCl + Hexahydrite -2.51 -4.08 -1.57 MgSO4:6H2O + Huntite -0.55 9.69 10.24 CaMg3(CO3)4 + Kainite -5.74 -5.93 -0.19 KMgClSO4:3H2O + Kalicinite -5.89 -15.83 -9.94 KHCO3 + Kieserite -3.70 -3.97 -0.27 MgSO4:H2O + Labile_S -4.40 -10.07 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -3.15 -4.03 -0.89 MgSO4:4H2O + Leonite -6.28 -10.26 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.11 -7.72 -7.83 MgCO3 + MgCl2_2H2O -16.15 -1.60 14.56 MgCl2:2H2O + MgCl2_4H2O -8.62 -1.64 6.98 MgCl2:4H2O + Mirabilite -1.63 -2.87 -1.24 Na2SO4:10H2O + Misenite -67.79 -78.59 -10.81 K8H6(SO4)7 + Nahcolite -3.30 -14.04 -10.74 NaHCO3 + Natron -5.81 -6.64 -0.82 Na2CO3:10H2O + Nesquehonite -2.62 -7.79 -5.17 MgCO3:3H2O + Pentahydrite -2.77 -4.06 -1.28 MgSO4:5H2O + Pirssonite -5.73 -14.97 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -5.94 -19.68 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.68 -14.87 -5.19 Ca(OH)2 + Schoenite -5.98 -10.31 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.82 -1.92 0.90 KCl - Syngenite -3.50 -10.95 -7.45 K2Ca(SO4)2:H2O - Thenardite -2.29 -2.64 -0.35 Na2SO4 - Trona -8.98 -20.37 -11.38 Na3H(CO3)2:2H2O + Syngenite -4.55 -10.98 -6.43 K2Ca(SO4)2:H2O + Thenardite -2.35 -2.65 -0.30 Na2SO4 + Trona -9.13 -20.51 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -831,53 +856,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.29 -4.51 -4.22 0.000e+00 0 0.000e+00 -Bischofite -5.50 -1.05 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.608e-05 -Calcite 0.00 -8.41 -8.41 3.685e-04 3.959e-04 2.741e-05 -Carnallite -6.92 -2.59 4.33 0.000e+00 0 0.000e+00 -Epsomite -1.99 -3.87 -1.88 0.000e+00 0 0.000e+00 -Glauberite -1.49 -6.73 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 0.000e+00 7.967e-04 7.967e-04 -Halite -1.29 0.28 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -2.20 -3.83 -1.63 0.000e+00 0 0.000e+00 -Kieserite -3.53 -3.66 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -4.84 -18.59 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.28 -4.53 -4.25 0.000e+00 0 0.000e+00 +Bischofite -5.64 -1.05 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.152e-05 +Calcite 0.00 -8.50 -8.50 3.317e-04 3.541e-04 2.239e-05 +Carnallite -7.02 -2.60 4.42 0.000e+00 0 0.000e+00 +Epsomite -2.04 -3.89 -1.85 0.000e+00 0 0.000e+00 +Glauberite -1.42 -6.77 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 0.000e+00 8.335e-04 8.335e-04 +Halite -1.30 0.28 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.29 -3.85 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.41 -3.68 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 3.255e-03 4.401e-04 - C 5.008e-04 6.771e-05 - Ca 3.438e-02 4.649e-03 + C 4.373e-04 5.913e-05 + Ca 3.442e-02 4.654e-03 Cl 2.167e+00 2.930e-01 K 3.668e-02 4.960e-03 Mg 2.076e-01 2.807e-02 Na 1.881e+00 2.544e-01 - S 1.071e-01 1.447e-02 + S 1.068e-01 1.444e-02 ----------------------------Description of solution---------------------------- - pH = 7.589 Charge balance + pH = 7.544 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 148680 - Density (g/cm³) = 1.09021 + Specific Conductance (µS/cm, 25°C) = 148778 + Density (g/cm³) = 1.09019 Volume (L) = 0.14120 Activity of water = 0.923 - Ionic strength = 2.743e+00 + Ionic strength = 2.742e+00 Mass of water (kg) = 1.352e-01 - Total alkalinity (eq/kg) = 5.444e-04 - Total CO2 (mol/kg) = 5.008e-04 + Total alkalinity (eq/kg) = 4.715e-04 + Total CO2 (mol/kg) = 4.373e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 11 Gamma iterations = 4 - Osmotic coefficient = 1.00566 + Osmotic coefficient = 1.00552 Density of water = 0.99704 - Total H = 1.501005e+01 - Total O = 7.563095e+00 + Total H = 1.500981e+01 + Total O = 7.562805e+00 ----------------------------Distribution of species---------------------------- @@ -885,76 +910,81 @@ Polyhalite -4.84 -18.59 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.059e-06 3.625e-07 -5.975 -6.441 -0.465 0.41 - H+ 1.781e-08 2.576e-08 -7.749 -7.589 0.160 0.00 - H2O 5.551e+01 9.227e-01 1.744 -0.035 0.000 18.07 + OH- 9.532e-07 3.265e-07 -6.021 -6.486 -0.465 0.41 + H+ 1.975e-08 2.861e-08 -7.704 -7.544 0.161 0.00 + H2O 5.551e+01 9.228e-01 1.744 -0.035 0.000 18.07 Br 3.255e-03 - Br- 3.255e-03 2.104e-03 -2.487 -2.677 -0.190 25.84 -C(4) 5.008e-04 - HCO3- 4.495e-04 1.783e-04 -3.347 -3.749 -0.401 30.81 - MgCO3 2.572e-05 2.572e-05 -4.590 -4.590 0.000 -17.09 - CO3-2 1.830e-05 3.169e-07 -4.737 -6.499 -1.762 3.92 + Br- 3.255e-03 2.105e-03 -2.487 -2.677 -0.189 25.84 +C(4) 4.373e-04 + HCO3- 3.947e-04 1.606e-04 -3.404 -3.794 -0.390 30.81 + MgCO3 2.054e-05 2.054e-05 -4.687 -4.687 0.000 -17.09 + CO3-2 1.484e-05 2.571e-07 -4.829 -6.590 -1.761 3.92 CO2 7.267e-06 1.093e-05 -5.139 -4.961 0.177 29.09 -Ca 3.438e-02 - Ca+2 3.438e-02 1.238e-02 -1.464 -1.907 -0.443 -15.60 +Ca 3.442e-02 + Ca+2 3.442e-02 1.226e-02 -1.463 -1.912 -0.448 -15.60 Cl 2.167e+00 - Cl- 2.167e+00 1.232e+00 0.336 0.091 -0.245 19.49 + Cl- 2.167e+00 1.234e+00 0.336 0.091 -0.245 19.49 K 3.668e-02 - K+ 3.668e-02 2.318e-02 -1.436 -1.635 -0.199 10.68 + K+ 3.668e-02 2.314e-02 -1.436 -1.636 -0.200 10.68 Mg 2.076e-01 - Mg+2 2.076e-01 9.576e-02 -0.683 -1.019 -0.336 -19.25 - MgCO3 2.572e-05 2.572e-05 -4.590 -4.590 0.000 -17.09 - MgOH+ 5.848e-06 5.324e-06 -5.233 -5.274 -0.041 (0) + Mg+2 2.076e-01 9.429e-02 -0.683 -1.026 -0.343 -19.25 + MgCO3 2.054e-05 2.054e-05 -4.687 -4.687 0.000 -17.09 + MgOH+ 5.180e-06 4.722e-06 -5.286 -5.326 -0.040 (0) Na 1.881e+00 - Na+ 1.881e+00 1.552e+00 0.274 0.191 -0.084 0.40 -S(6) 1.071e-01 - SO4-2 1.071e-01 2.492e-03 -0.970 -2.603 -1.633 22.47 - HSO4- 1.129e-08 6.116e-09 -7.947 -8.214 -0.266 41.57 + Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40 +S(6) 1.068e-01 + SO4-2 1.068e-01 2.403e-03 -0.972 -2.619 -1.648 22.47 + HSO4- 1.209e-08 6.550e-09 -7.918 -8.184 -0.266 41.57 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.29 -4.51 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.10 -5.87 -1.78 K2SO4 - Bischofite -5.50 -1.05 4.46 MgCl2:6H2O - Bloedite -3.64 -5.98 -2.35 Na2Mg(SO4)2:4H2O - Brucite -3.02 -13.90 -10.88 Mg(OH)2 - Burkeite -9.79 -10.56 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.92 -2.59 4.33 KMgCl3:6H2O + Anhydrite -0.28 -4.53 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -4.01 -5.89 -1.88 K2SO4 + Artinite -3.05 16.61 19.66 Mg2CO3(OH)2:3H2O + Bischofite -5.64 -1.05 4.59 MgCl2:6H2O + Bloedite -3.67 -6.02 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.12 -14.00 -10.88 Mg(OH)2 + Burkeite -9.91 -10.68 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -7.02 -2.60 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.16 -15.92 -17.08 CaMg(CO3)2 - Epsomite -1.99 -3.87 -1.88 MgSO4:7H2O - Gaylussite -5.28 -14.70 -9.42 CaNa2(CO3)2:5H2O - Glaserite -6.12 -9.92 -3.80 NaK3(SO4)2 - Glauberite -1.49 -6.73 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 0.97 -16.12 -17.08 CaMg(CO3)2 + Epsomite -2.04 -3.89 -1.85 MgSO4:7H2O + Gaylussite -5.46 -14.88 -9.42 CaNa2(CO3)2:5H2O + Glaserite -6.15 -9.95 -3.80 NaK3(SO4)2 + Glauberite -1.42 -6.77 -5.35 Na2Ca(SO4)2 + Goergeyite 0.79 -28.58 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.54 -0.03 1.50 H2O - Halite -1.29 0.28 1.57 NaCl - Hexahydrite -2.20 -3.83 -1.63 MgSO4:6H2O - Kainite -5.08 -5.27 -0.19 KMgClSO4:3H2O - Kalicinite -5.66 -15.72 -10.06 KHCO3 - Kieserite -3.53 -3.66 -0.12 MgSO4:H2O - Labile_S -3.35 -9.02 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.88 -3.76 -0.89 MgSO4:4H2O - Leonite -5.66 -9.64 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.32 -7.52 -7.83 MgCO3 - Mirabilite -1.36 -2.57 -1.21 Na2SO4:10H2O - Misenite -66.03 -76.84 -10.81 K8H6(SO4)7 - Nahcolite -3.16 -13.90 -10.74 NaHCO3 - Natron -5.64 -6.47 -0.82 Na2CO3:10H2O - Nesquehonite -2.46 -7.62 -5.17 MgCO3:3H2O - Pentahydrite -2.51 -3.80 -1.28 MgSO4:5H2O - Pirssonite -5.36 -14.59 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.84 -18.59 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.60 -14.79 -5.19 Ca(OH)2 - Schoenite -5.38 -9.71 -4.33 K2Mg(SO4)2:6H2O - Sylvite -2.44 -1.54 0.90 KCl - Syngenite -2.97 -10.42 -7.45 K2Ca(SO4)2:H2O - Thenardite -1.87 -2.22 -0.35 Na2SO4 - Trona -8.70 -20.08 -11.38 Na3H(CO3)2:2H2O + Halite -1.30 0.28 1.58 NaCl + Hexahydrite -2.29 -3.85 -1.57 MgSO4:6H2O + Huntite -0.23 10.01 10.24 CaMg3(CO3)4 + Kainite -5.10 -5.29 -0.19 KMgClSO4:3H2O + Kalicinite -5.83 -15.77 -9.94 KHCO3 + Kieserite -3.41 -3.68 -0.27 MgSO4:H2O + Labile_S -3.40 -9.07 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.90 -3.78 -0.89 MgSO4:4H2O + Leonite -5.70 -9.67 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.22 -7.62 -7.83 MgCO3 + MgCl2_2H2O -15.47 -0.91 14.56 MgCl2:2H2O + MgCl2_4H2O -7.96 -0.98 6.98 MgCl2:4H2O + Mirabilite -1.35 -2.59 -1.24 Na2SO4:10H2O + Misenite -65.87 -76.68 -10.81 K8H6(SO4)7 + Nahcolite -3.20 -13.94 -10.74 NaHCO3 + Natron -5.73 -6.56 -0.82 Na2CO3:10H2O + Nesquehonite -2.55 -7.72 -5.17 MgCO3:3H2O + Pentahydrite -2.53 -3.82 -1.28 MgSO4:5H2O + Pirssonite -5.54 -14.78 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.92 -18.67 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.69 -14.88 -5.19 Ca(OH)2 + Schoenite -5.42 -9.74 -4.33 K2Mg(SO4)2:6H2O + Sylvite -2.45 -1.54 0.90 KCl + Syngenite -4.03 -10.46 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.94 -2.24 -0.30 Na2SO4 + Trona -8.84 -20.22 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -984,53 +1014,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.27 -4.50 -4.22 0.000e+00 0 0.000e+00 -Bischofite -5.27 -0.81 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.545e-06 -Calcite 0.00 -8.41 -8.41 3.959e-04 4.000e-04 4.103e-06 -Carnallite -6.55 -2.22 4.33 0.000e+00 0 0.000e+00 -Epsomite -1.92 -3.80 -1.88 0.000e+00 0 0.000e+00 -Glauberite -1.34 -6.59 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 7.967e-04 1.612e-03 8.153e-04 -Halite -1.14 0.43 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -2.13 -3.76 -1.63 0.000e+00 0 0.000e+00 -Kieserite -3.43 -3.55 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -4.62 -18.36 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.27 -4.52 -4.25 0.000e+00 0 0.000e+00 +Bischofite -5.41 -0.82 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.850e-06 +Calcite 0.00 -8.50 -8.50 3.541e-04 3.576e-04 3.438e-06 +Carnallite -6.65 -2.23 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.97 -3.82 -1.85 0.000e+00 0 0.000e+00 +Glauberite -1.27 -6.62 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 8.335e-04 1.648e-03 8.148e-04 +Halite -1.15 0.43 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.21 -3.78 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.31 -3.57 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 3.756e-03 4.401e-04 - C 5.041e-04 5.906e-05 - Ca 3.268e-02 3.829e-03 + C 4.425e-04 5.184e-05 + Ca 3.273e-02 3.835e-03 Cl 2.501e+00 2.930e-01 K 4.233e-02 4.960e-03 Mg 2.396e-01 2.807e-02 Na 2.171e+00 2.544e-01 - S 1.166e-01 1.366e-02 + S 1.163e-01 1.362e-02 ----------------------------Description of solution---------------------------- - pH = 7.567 Charge balance + pH = 7.522 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 174494 - Density (g/cm³) = 1.10240 + Specific Conductance (µS/cm, 25°C) = 174595 + Density (g/cm³) = 1.10238 Volume (L) = 0.12317 Activity of water = 0.909 Ionic strength = 3.137e+00 Mass of water (kg) = 1.172e-01 - Total alkalinity (eq/kg) = 5.582e-04 - Total CO2 (mol/kg) = 5.041e-04 + Total alkalinity (eq/kg) = 4.855e-04 + Total CO2 (mol/kg) = 4.425e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.03338 + Osmotic coefficient = 1.03330 Density of water = 0.99704 - Total H = 1.300679e+01 - Total O = 6.558181e+00 + Total H = 1.300655e+01 + Total O = 6.557898e+00 ----------------------------Distribution of species---------------------------- @@ -1038,76 +1068,81 @@ Polyhalite -4.62 -18.36 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.044e-06 3.396e-07 -5.981 -6.469 -0.488 0.95 - H+ 1.625e-08 2.710e-08 -7.789 -7.567 0.222 0.00 + OH- 9.413e-07 3.063e-07 -6.026 -6.514 -0.488 0.95 + H+ 1.799e-08 3.004e-08 -7.745 -7.522 0.223 0.00 H2O 5.551e+01 9.093e-01 1.744 -0.041 0.000 18.07 Br 3.756e-03 - Br- 3.756e-03 2.477e-03 -2.425 -2.606 -0.181 25.90 -C(4) 5.041e-04 - HCO3- 4.452e-04 1.671e-04 -3.351 -3.777 -0.426 31.57 - MgCO3 3.217e-05 3.217e-05 -4.493 -4.493 0.000 -17.09 - CO3-2 1.989e-05 2.822e-07 -4.701 -6.549 -1.848 4.58 + Br- 3.756e-03 2.478e-03 -2.425 -2.606 -0.181 25.90 +C(4) 4.425e-04 + HCO3- 3.937e-04 1.507e-04 -3.405 -3.822 -0.417 31.57 + MgCO3 2.576e-05 2.576e-05 -4.589 -4.589 0.000 -17.09 + CO3-2 1.617e-05 2.297e-07 -4.791 -6.639 -1.848 4.58 CO2 6.853e-06 1.093e-05 -5.164 -4.961 0.203 29.09 -Ca 3.268e-02 - Ca+2 3.268e-02 1.390e-02 -1.486 -1.857 -0.371 -15.43 +Ca 3.273e-02 + Ca+2 3.273e-02 1.372e-02 -1.485 -1.863 -0.378 -15.43 Cl 2.501e+00 - Cl- 2.501e+00 1.424e+00 0.398 0.154 -0.244 19.58 + Cl- 2.501e+00 1.427e+00 0.398 0.154 -0.244 19.58 K 4.233e-02 - K+ 4.233e-02 2.716e-02 -1.373 -1.566 -0.193 10.86 + K+ 4.233e-02 2.714e-02 -1.373 -1.566 -0.193 10.86 Mg 2.396e-01 - Mg+2 2.395e-01 1.345e-01 -0.621 -0.871 -0.251 -19.06 - MgCO3 3.217e-05 3.217e-05 -4.493 -4.493 0.000 -17.09 - MgOH+ 7.904e-06 7.006e-06 -5.102 -5.155 -0.052 (0) + Mg+2 2.396e-01 1.324e-01 -0.621 -0.878 -0.258 -19.06 + MgCO3 2.576e-05 2.576e-05 -4.589 -4.589 0.000 -17.09 + MgOH+ 7.006e-06 6.220e-06 -5.155 -5.206 -0.052 (0) Na 2.171e+00 - Na+ 2.171e+00 1.891e+00 0.337 0.277 -0.060 0.52 -S(6) 1.166e-01 - SO4-2 1.166e-01 2.285e-03 -0.933 -2.641 -1.708 23.04 - HSO4- 1.112e-08 5.900e-09 -7.954 -8.229 -0.275 41.65 + Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52 +S(6) 1.163e-01 + SO4-2 1.163e-01 2.211e-03 -0.935 -2.655 -1.721 23.03 + HSO4- 1.193e-08 6.328e-09 -7.924 -8.199 -0.275 41.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.27 -4.50 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -4.00 -5.77 -1.78 K2SO4 - Bischofite -5.27 -0.81 4.46 MgCl2:6H2O - Bloedite -3.42 -5.76 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.93 -13.81 -10.88 Mg(OH)2 - Burkeite -9.40 -10.17 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.55 -2.22 4.33 KMgCl3:6H2O + Anhydrite -0.27 -4.52 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.91 -5.79 -1.88 K2SO4 + Artinite -2.88 16.78 19.66 Mg2CO3(OH)2:3H2O + Bischofite -5.41 -0.82 4.59 MgCl2:6H2O + Bloedite -3.45 -5.80 -2.35 Na2Mg(SO4)2:4H2O + Brucite -3.03 -13.91 -10.88 Mg(OH)2 + Burkeite -9.51 -10.29 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -6.65 -2.23 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.26 -15.83 -17.08 CaMg(CO3)2 - Epsomite -1.92 -3.80 -1.88 MgSO4:7H2O - Gaylussite -5.19 -14.61 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.90 -9.70 -3.80 NaK3(SO4)2 - Glauberite -1.34 -6.59 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 1.06 -16.02 -17.08 CaMg(CO3)2 + Epsomite -1.97 -3.82 -1.85 MgSO4:7H2O + Gaylussite -5.37 -14.79 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.93 -9.73 -3.80 NaK3(SO4)2 + Glauberite -1.27 -6.62 -5.35 Na2Ca(SO4)2 + Goergeyite 0.95 -28.42 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.54 -0.04 1.50 H2O - Halite -1.14 0.43 1.57 NaCl - Hexahydrite -2.13 -3.76 -1.63 MgSO4:6H2O - Kainite -4.86 -5.05 -0.19 KMgClSO4:3H2O - Kalicinite -5.62 -15.68 -10.06 KHCO3 - Kieserite -3.43 -3.55 -0.12 MgSO4:H2O - Labile_S -3.08 -8.76 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.79 -3.68 -0.89 MgSO4:4H2O - Leonite -5.47 -9.45 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.41 -7.42 -7.83 MgCO3 - Mirabilite -1.29 -2.50 -1.21 Na2SO4:10H2O - Misenite -65.61 -76.42 -10.81 K8H6(SO4)7 - Nahcolite -3.10 -13.84 -10.74 NaHCO3 - Natron -5.58 -6.41 -0.82 Na2CO3:10H2O - Nesquehonite -2.38 -7.54 -5.17 MgCO3:3H2O - Pentahydrite -2.43 -3.72 -1.28 MgSO4:5H2O - Pirssonite -5.25 -14.48 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.62 -18.36 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.60 -14.79 -5.19 Ca(OH)2 - Schoenite -5.21 -9.53 -4.33 K2Mg(SO4)2:6H2O + Halite -1.15 0.43 1.58 NaCl + Hexahydrite -2.21 -3.78 -1.57 MgSO4:6H2O + Huntite 0.06 10.30 10.24 CaMg3(CO3)4 + Kainite -4.88 -5.07 -0.19 KMgClSO4:3H2O + Kalicinite -5.79 -15.73 -9.94 KHCO3 + Kieserite -3.31 -3.57 -0.27 MgSO4:H2O + Labile_S -3.13 -8.80 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.81 -3.70 -0.89 MgSO4:4H2O + Leonite -5.51 -9.49 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.32 -7.52 -7.83 MgCO3 + MgCl2_2H2O -15.21 -0.65 14.56 MgCl2:2H2O + MgCl2_4H2O -7.71 -0.73 6.98 MgCl2:4H2O + Mirabilite -1.27 -2.51 -1.24 Na2SO4:10H2O + Misenite -65.45 -76.25 -10.81 K8H6(SO4)7 + Nahcolite -3.14 -13.88 -10.74 NaHCO3 + Natron -5.67 -6.50 -0.82 Na2CO3:10H2O + Nesquehonite -2.47 -7.64 -5.17 MgCO3:3H2O + Pentahydrite -2.46 -3.74 -1.28 MgSO4:5H2O + Pirssonite -5.43 -14.67 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.70 -18.44 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.70 -14.89 -5.19 Ca(OH)2 + Schoenite -5.24 -9.57 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.31 -1.41 0.90 KCl - Syngenite -2.86 -10.31 -7.45 K2Ca(SO4)2:H2O - Thenardite -1.74 -2.09 -0.35 Na2SO4 - Trona -8.53 -19.92 -11.38 Na3H(CO3)2:2H2O + Syngenite -3.92 -10.35 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.80 -2.10 -0.30 Na2SO4 + Trona -8.67 -20.05 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1137,53 +1172,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.25 -4.48 -4.22 0.000e+00 0 0.000e+00 -Bischofite -4.97 -0.52 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.529e-06 -Calcite 0.00 -8.41 -8.41 4.000e-04 4.038e-04 3.764e-06 -Carnallite -6.10 -1.77 4.33 0.000e+00 0 0.000e+00 -Epsomite -1.84 -3.72 -1.88 0.000e+00 0 0.000e+00 -Glauberite -1.15 -6.40 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 1.612e-03 2.479e-03 8.666e-04 -Halite -0.96 0.61 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -2.03 -3.67 -1.63 0.000e+00 0 0.000e+00 -Kieserite -3.29 -3.41 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -4.33 -18.08 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.25 -4.50 -4.25 0.000e+00 0 0.000e+00 +Bischofite -5.12 -0.52 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.919e-06 +Calcite 0.00 -8.50 -8.50 3.576e-04 3.608e-04 3.224e-06 +Carnallite -6.20 -1.78 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.89 -3.74 -1.85 0.000e+00 0 0.000e+00 +Glauberite -1.08 -6.43 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 1.648e-03 2.510e-03 8.617e-04 +Halite -0.97 0.62 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -2.12 -3.69 -1.57 0.000e+00 0 0.000e+00 +Kieserite -3.17 -3.43 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 4.440e-03 4.401e-04 - C 5.122e-04 5.077e-05 - Ca 2.985e-02 2.959e-03 + C 4.510e-04 4.470e-05 + Ca 2.997e-02 2.970e-03 Cl 2.957e+00 2.930e-01 K 5.004e-02 4.960e-03 Mg 2.832e-01 2.807e-02 Na 2.566e+00 2.544e-01 - S 1.291e-01 1.279e-02 + S 1.287e-01 1.276e-02 ----------------------------Description of solution---------------------------- - pH = 7.538 Charge balance + pH = 7.495 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 219501 - Density (g/cm³) = 1.11852 + Specific Conductance (µS/cm, 25°C) = 219619 + Density (g/cm³) = 1.11851 Volume (L) = 0.10515 Activity of water = 0.890 Ionic strength = 3.673e+00 Mass of water (kg) = 9.912e-02 - Total alkalinity (eq/kg) = 5.839e-04 - Total CO2 (mol/kg) = 5.122e-04 + Total alkalinity (eq/kg) = 5.088e-04 + Total CO2 (mol/kg) = 4.510e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.07278 + Osmotic coefficient = 1.07287 Density of water = 0.99704 - Total H = 1.100332e+01 - Total O = 5.552962e+00 + Total H = 1.100310e+01 + Total O = 5.552710e+00 ----------------------------Distribution of species---------------------------- @@ -1191,76 +1226,81 @@ Polyhalite -4.33 -18.08 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.021e-06 3.112e-07 -5.991 -6.507 -0.516 1.67 - H+ 1.422e-08 2.895e-08 -7.847 -7.538 0.309 0.00 + OH- 9.227e-07 2.814e-07 -6.035 -6.551 -0.516 1.67 + H+ 1.570e-08 3.202e-08 -7.804 -7.495 0.310 0.00 H2O 5.551e+01 8.902e-01 1.744 -0.051 0.000 18.07 Br 4.440e-03 - Br- 4.440e-03 3.023e-03 -2.353 -2.520 -0.167 25.97 -C(4) 5.122e-04 - HCO3- 4.407e-04 1.531e-04 -3.356 -3.815 -0.459 32.59 - MgCO3 4.340e-05 4.340e-05 -4.363 -4.363 0.000 -17.09 - CO3-2 2.178e-05 2.421e-07 -4.662 -6.616 -1.954 5.43 + Br- 4.440e-03 3.024e-03 -2.353 -2.519 -0.167 25.97 +C(4) 4.510e-04 + HCO3- 3.919e-04 1.384e-04 -3.407 -3.859 -0.452 32.59 + MgCO3 3.494e-05 3.494e-05 -4.457 -4.457 0.000 -17.09 + CO3-2 1.781e-05 1.980e-07 -4.749 -6.703 -1.954 5.43 CO2 6.329e-06 1.093e-05 -5.199 -4.961 0.237 29.09 -Ca 2.985e-02 - Ca+2 2.985e-02 1.621e-02 -1.525 -1.790 -0.265 -15.20 +Ca 2.997e-02 + Ca+2 2.997e-02 1.592e-02 -1.523 -1.798 -0.275 -15.20 Cl 2.957e+00 - Cl- 2.957e+00 1.695e+00 0.471 0.229 -0.242 19.69 + Cl- 2.957e+00 1.698e+00 0.471 0.230 -0.241 19.69 K 5.004e-02 - K+ 5.004e-02 3.297e-02 -1.301 -1.482 -0.181 11.10 + K+ 5.004e-02 3.298e-02 -1.301 -1.482 -0.181 11.10 Mg 2.832e-01 - Mg+2 2.831e-01 2.115e-01 -0.548 -0.675 -0.127 -18.81 - MgCO3 4.340e-05 4.340e-05 -4.363 -4.363 0.000 -17.09 - MgOH+ 1.185e-05 1.010e-05 -4.926 -4.996 -0.070 (0) + Mg+2 2.832e-01 2.083e-01 -0.548 -0.681 -0.133 -18.81 + MgCO3 3.494e-05 3.494e-05 -4.457 -4.457 0.000 -17.09 + MgOH+ 1.053e-05 8.989e-06 -4.978 -5.046 -0.069 (0) Na 2.566e+00 - Na+ 2.566e+00 2.425e+00 0.409 0.385 -0.025 0.68 -S(6) 1.291e-01 - SO4-2 1.291e-01 2.045e-03 -0.889 -2.689 -1.800 23.74 - HSO4- 1.093e-08 5.642e-09 -7.962 -8.249 -0.287 41.74 + Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68 +S(6) 1.287e-01 + SO4-2 1.287e-01 1.989e-03 -0.890 -2.701 -1.811 23.74 + HSO4- 1.174e-08 6.066e-09 -7.930 -8.217 -0.287 41.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.25 -4.48 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.88 -5.65 -1.78 K2SO4 - Bischofite -4.97 -0.52 4.46 MgCl2:6H2O - Bloedite -3.14 -5.49 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.81 -13.69 -10.88 Mg(OH)2 - Burkeite -8.91 -9.69 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -6.10 -1.77 4.33 KMgCl3:6H2O + Anhydrite -0.25 -4.50 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.79 -5.66 -1.88 K2SO4 + Artinite -2.65 17.01 19.66 Mg2CO3(OH)2:3H2O + Bischofite -5.12 -0.52 4.59 MgCl2:6H2O + Bloedite -3.17 -5.52 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.90 -13.78 -10.88 Mg(OH)2 + Burkeite -9.02 -9.79 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -6.20 -1.78 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.39 -15.70 -17.08 CaMg(CO3)2 - Epsomite -1.84 -3.72 -1.88 MgSO4:7H2O - Gaylussite -5.08 -14.51 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.64 -9.44 -3.80 NaK3(SO4)2 - Glauberite -1.15 -6.40 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 1.20 -15.89 -17.08 CaMg(CO3)2 + Epsomite -1.89 -3.74 -1.85 MgSO4:7H2O + Gaylussite -5.27 -14.69 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.66 -9.46 -3.80 NaK3(SO4)2 + Glauberite -1.08 -6.43 -5.35 Na2Ca(SO4)2 + Goergeyite 1.16 -28.21 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.55 -0.05 1.50 H2O - Halite -0.96 0.61 1.57 NaCl - Hexahydrite -2.03 -3.67 -1.63 MgSO4:6H2O - Kainite -4.58 -4.77 -0.19 KMgClSO4:3H2O - Kalicinite -5.58 -15.64 -10.06 KHCO3 - Kieserite -3.29 -3.41 -0.12 MgSO4:H2O - Labile_S -2.75 -8.42 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.68 -3.57 -0.89 MgSO4:4H2O - Leonite -5.24 -9.22 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.54 -7.29 -7.83 MgCO3 - Mirabilite -1.21 -2.43 -1.21 Na2SO4:10H2O - Misenite -65.10 -75.91 -10.81 K8H6(SO4)7 - Nahcolite -3.03 -13.77 -10.74 NaHCO3 - Natron -5.53 -6.35 -0.82 Na2CO3:10H2O - Nesquehonite -2.28 -7.44 -5.17 MgCO3:3H2O - Pentahydrite -2.33 -3.62 -1.28 MgSO4:5H2O - Pirssonite -5.12 -14.35 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -4.33 -18.08 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.61 -14.80 -5.19 Ca(OH)2 - Schoenite -4.99 -9.32 -4.33 K2Mg(SO4)2:6H2O + Halite -0.97 0.62 1.58 NaCl + Hexahydrite -2.12 -3.69 -1.57 MgSO4:6H2O + Huntite 0.46 10.70 10.24 CaMg3(CO3)4 + Kainite -4.59 -4.79 -0.19 KMgClSO4:3H2O + Kalicinite -5.74 -15.68 -9.94 KHCO3 + Kieserite -3.17 -3.43 -0.27 MgSO4:H2O + Labile_S -2.79 -8.46 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.70 -3.58 -0.89 MgSO4:4H2O + Leonite -5.27 -9.25 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.45 -7.38 -7.83 MgCO3 + MgCl2_2H2O -14.88 -0.32 14.56 MgCl2:2H2O + MgCl2_4H2O -7.40 -0.42 6.98 MgCl2:4H2O + Mirabilite -1.20 -2.44 -1.24 Na2SO4:10H2O + Misenite -64.93 -75.73 -10.81 K8H6(SO4)7 + Nahcolite -3.07 -13.81 -10.74 NaHCO3 + Natron -5.61 -6.44 -0.82 Na2CO3:10H2O + Nesquehonite -2.37 -7.54 -5.17 MgCO3:3H2O + Pentahydrite -2.35 -3.64 -1.28 MgSO4:5H2O + Pirssonite -5.30 -14.54 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.40 -18.15 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.71 -14.90 -5.19 Ca(OH)2 + Schoenite -5.02 -9.35 -4.33 K2Mg(SO4)2:6H2O Sylvite -2.15 -1.25 0.90 KCl - Syngenite -2.74 -10.18 -7.45 K2Ca(SO4)2:H2O - Thenardite -1.57 -1.92 -0.35 Na2SO4 - Trona -8.33 -19.72 -11.38 Na3H(CO3)2:2H2O + Syngenite -3.78 -10.21 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.63 -1.93 -0.30 Na2SO4 + Trona -8.46 -19.85 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1290,53 +1330,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.23 -4.45 -4.22 0.000e+00 0 0.000e+00 -Bischofite -4.59 -0.14 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.497e-06 -Calcite 0.00 -8.41 -8.41 4.038e-04 4.067e-04 2.917e-06 -Carnallite -5.52 -1.19 4.33 0.000e+00 0 0.000e+00 -Epsomite -1.72 -3.60 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.90 -6.15 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 2.479e-03 3.385e-03 9.069e-04 -Halite -0.72 0.85 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -1.90 -3.54 -1.63 0.000e+00 0 0.000e+00 -Kieserite -3.09 -3.21 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -3.94 -17.68 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.22 -4.47 -4.25 0.000e+00 0 0.000e+00 +Bischofite -4.74 -0.14 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.037e-06 +Calcite 0.00 -8.50 -8.50 3.608e-04 3.634e-04 2.627e-06 +Carnallite -5.62 -1.19 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.77 -3.62 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.82 -6.18 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 2.510e-03 3.405e-03 8.951e-04 +Halite -0.73 0.85 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -1.99 -3.55 -1.57 0.000e+00 0 0.000e+00 +Kieserite -2.96 -3.23 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 5.429e-03 4.401e-04 - C 5.348e-04 4.335e-05 - Ca 2.528e-02 2.049e-03 + C 4.692e-04 3.803e-05 + Ca 2.557e-02 2.073e-03 Cl 3.615e+00 2.930e-01 K 6.118e-02 4.960e-03 Mg 3.463e-01 2.807e-02 Na 3.138e+00 2.544e-01 - S 1.466e-01 1.189e-02 + S 1.464e-01 1.187e-02 ----------------------------Description of solution---------------------------- - pH = 7.499 Charge balance + pH = 7.457 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 286526 + Specific Conductance (µS/cm, 25°C) = 286768 Density (g/cm³) = 1.14090 Volume (L) = 0.08716 Activity of water = 0.861 Ionic strength = 4.446e+00 Mass of water (kg) = 8.107e-02 - Total alkalinity (eq/kg) = 6.419e-04 - Total CO2 (mol/kg) = 5.348e-04 + Total alkalinity (eq/kg) = 5.573e-04 + Total CO2 (mol/kg) = 4.692e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 9 Gamma iterations = 4 - Osmotic coefficient = 1.13243 + Osmotic coefficient = 1.13296 Density of water = 0.99704 - Total H = 8.999696e+00 - Total O = 4.547503e+00 + Total H = 8.999524e+00 + Total O = 4.547324e+00 ----------------------------Distribution of species---------------------------- @@ -1344,76 +1384,81 @@ Polyhalite -3.94 -17.68 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.842e-07 2.751e-07 -6.007 -6.561 -0.554 2.70 - H+ 1.157e-08 3.168e-08 -7.937 -7.499 0.438 0.00 - H2O 5.551e+01 8.610e-01 1.744 -0.065 0.000 18.07 + OH- 8.935e-07 2.497e-07 -6.049 -6.603 -0.554 2.70 + H+ 1.271e-08 3.490e-08 -7.896 -7.457 0.439 0.00 + H2O 5.551e+01 8.609e-01 1.744 -0.065 0.000 18.07 Br 5.429e-03 - Br- 5.429e-03 3.896e-03 -2.265 -2.409 -0.144 26.05 -C(4) 5.348e-04 - HCO3- 4.384e-04 1.353e-04 -3.358 -3.869 -0.511 34.06 - MgCO3 6.664e-05 6.664e-05 -4.176 -4.176 0.000 -17.09 - CO3-2 2.405e-05 1.956e-07 -4.619 -6.709 -2.090 6.59 - CO2 5.644e-06 1.093e-05 -5.248 -4.961 0.287 29.09 -Ca 2.528e-02 - Ca+2 2.528e-02 2.006e-02 -1.597 -1.698 -0.100 -14.89 + Br- 5.429e-03 3.898e-03 -2.265 -2.409 -0.144 26.05 +C(4) 4.692e-04 + HCO3- 3.895e-04 1.228e-04 -3.409 -3.911 -0.501 34.06 + MgCO3 5.419e-05 5.419e-05 -4.266 -4.266 0.000 -17.09 + CO3-2 1.983e-05 1.612e-07 -4.703 -6.793 -2.090 6.59 + CO2 5.643e-06 1.093e-05 -5.248 -4.961 0.287 29.09 +Ca 2.557e-02 + Ca+2 2.557e-02 1.956e-02 -1.592 -1.709 -0.116 -14.89 Cl 3.615e+00 - Cl- 3.615e+00 2.107e+00 0.558 0.324 -0.234 19.84 + Cl- 3.615e+00 2.110e+00 0.558 0.324 -0.234 19.84 K 6.118e-02 - K+ 6.118e-02 4.220e-02 -1.213 -1.375 -0.161 11.44 + K+ 6.118e-02 4.233e-02 -1.213 -1.373 -0.160 11.44 Mg 3.463e-01 - Mg+2 3.462e-01 4.020e-01 -0.461 -0.396 0.065 -18.46 - MgCO3 6.664e-05 6.664e-05 -4.176 -4.176 0.000 -17.09 - MgOH+ 2.114e-05 1.696e-05 -4.675 -4.771 -0.096 (0) + Mg+2 3.462e-01 3.968e-01 -0.461 -0.401 0.059 -18.46 + MgCO3 5.419e-05 5.419e-05 -4.266 -4.266 0.000 -17.09 + MgOH+ 1.888e-05 1.519e-05 -4.724 -4.818 -0.094 (0) Na 3.138e+00 - Na+ 3.138e+00 3.371e+00 0.497 0.528 0.031 0.88 -S(6) 1.466e-01 - SO4-2 1.466e-01 1.766e-03 -0.834 -2.753 -1.919 24.68 - HSO4- 1.072e-08 5.331e-09 -7.970 -8.273 -0.303 41.85 + Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88 +S(6) 1.464e-01 + SO4-2 1.464e-01 1.731e-03 -0.835 -2.762 -1.927 24.68 + HSO4- 1.157e-08 5.754e-09 -7.937 -8.240 -0.303 41.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.23 -4.45 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.73 -5.50 -1.78 K2SO4 - Bischofite -4.59 -0.14 4.46 MgCl2:6H2O - Bloedite -2.76 -5.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.64 -13.52 -10.88 Mg(OH)2 - Burkeite -8.28 -9.05 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -5.52 -1.19 4.33 KMgCl3:6H2O + Anhydrite -0.22 -4.47 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.63 -5.51 -1.88 K2SO4 + Artinite -2.33 17.33 19.66 Mg2CO3(OH)2:3H2O + Bischofite -4.74 -0.14 4.59 MgCl2:6H2O + Bloedite -2.78 -5.13 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.73 -13.61 -10.88 Mg(OH)2 + Burkeite -8.37 -9.14 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -5.62 -1.19 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.57 -15.51 -17.08 CaMg(CO3)2 - Epsomite -1.72 -3.60 -1.88 MgSO4:7H2O - Gaylussite -4.96 -14.38 -9.42 CaNa2(CO3)2:5H2O - Glaserite -5.30 -9.10 -3.80 NaK3(SO4)2 - Glauberite -0.90 -6.15 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 1.39 -15.70 -17.08 CaMg(CO3)2 + Epsomite -1.77 -3.62 -1.85 MgSO4:7H2O + Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Glaserite -5.31 -9.11 -3.80 NaK3(SO4)2 + Glauberite -0.82 -6.18 -5.35 Na2Ca(SO4)2 + Goergeyite 1.44 -27.93 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.57 -0.07 1.50 H2O - Halite -0.72 0.85 1.57 NaCl - Hexahydrite -1.90 -3.54 -1.63 MgSO4:6H2O - Kainite -4.20 -4.39 -0.19 KMgClSO4:3H2O - Kalicinite -5.52 -15.58 -10.06 KHCO3 - Kieserite -3.09 -3.21 -0.12 MgSO4:H2O - Labile_S -2.30 -7.98 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.52 -3.41 -0.89 MgSO4:4H2O - Leonite -4.93 -8.91 -3.98 K2Mg(SO4)2:4H2O - Magnesite 0.73 -7.10 -7.83 MgCO3 - Mirabilite -1.13 -2.35 -1.21 Na2SO4:10H2O - Misenite -64.46 -75.26 -10.81 K8H6(SO4)7 - Nahcolite -2.94 -13.68 -10.74 NaHCO3 - Natron -5.48 -6.30 -0.82 Na2CO3:10H2O - Nesquehonite -2.13 -7.30 -5.17 MgCO3:3H2O - Pentahydrite -2.19 -3.47 -1.28 MgSO4:5H2O - Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.94 -17.68 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.63 -14.82 -5.19 Ca(OH)2 - Schoenite -4.71 -9.04 -4.33 K2Mg(SO4)2:6H2O + Halite -0.73 0.85 1.58 NaCl + Hexahydrite -1.99 -3.55 -1.57 MgSO4:6H2O + Huntite 1.03 11.27 10.24 CaMg3(CO3)4 + Kainite -4.21 -4.41 -0.19 KMgClSO4:3H2O + Kalicinite -5.68 -15.62 -9.94 KHCO3 + Kieserite -2.96 -3.23 -0.27 MgSO4:H2O + Labile_S -2.34 -8.01 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.54 -3.42 -0.89 MgSO4:4H2O + Leonite -4.95 -8.93 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.64 -7.19 -7.83 MgCO3 + MgCl2_2H2O -14.44 0.12 14.56 MgCl2:2H2O + MgCl2_4H2O -6.99 -0.01 6.98 MgCl2:4H2O + Mirabilite -1.12 -2.36 -1.24 Na2SO4:10H2O + Misenite -64.26 -75.06 -10.81 K8H6(SO4)7 + Nahcolite -2.98 -13.72 -10.74 NaHCO3 + Natron -5.56 -6.39 -0.82 Na2CO3:10H2O + Nesquehonite -2.22 -7.39 -5.17 MgCO3:3H2O + Pentahydrite -2.20 -3.49 -1.28 MgSO4:5H2O + Pirssonite -5.13 -14.37 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -4.00 -17.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.72 -14.91 -5.19 Ca(OH)2 + Schoenite -4.73 -9.06 -4.33 K2Mg(SO4)2:6H2O Sylvite -1.95 -1.05 0.90 KCl - Syngenite -2.57 -10.02 -7.45 K2Ca(SO4)2:H2O - Thenardite -1.35 -1.70 -0.35 Na2SO4 - Trona -8.08 -19.46 -11.38 Na3H(CO3)2:2H2O + Syngenite -3.61 -10.04 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.40 -1.70 -0.30 Na2SO4 + Trona -8.20 -19.59 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1443,26 +1488,26 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.17 -4.40 -4.22 0.000e+00 0 0.000e+00 -Bischofite -4.06 0.39 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.600e-06 -Calcite 0.00 -8.41 -8.41 4.067e-04 4.070e-04 3.040e-07 -Carnallite -4.72 -0.39 4.33 0.000e+00 0 0.000e+00 -Epsomite -1.56 -3.44 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.53 -5.77 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 3.385e-03 4.283e-03 8.980e-04 -Halite -0.39 1.18 1.57 0.000e+00 0 0.000e+00 -Hexahydrite -1.71 -3.35 -1.63 0.000e+00 0 0.000e+00 -Kieserite -2.77 -2.89 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -3.34 -17.08 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.17 -4.42 -4.25 0.000e+00 0 0.000e+00 +Bischofite -4.20 0.39 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.430e-06 +Calcite 0.00 -8.50 -8.50 3.634e-04 3.640e-04 6.141e-07 +Carnallite -4.81 -0.39 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.60 -3.45 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.44 -5.79 -5.35 0.000e+00 0 0.000e+00 +Gypsum 0.00 -4.60 -4.60 3.405e-03 4.283e-03 8.783e-04 +Halite -0.40 1.19 1.58 0.000e+00 0 0.000e+00 +Hexahydrite -1.79 -3.35 -1.57 0.000e+00 0 0.000e+00 +Kieserite -2.63 -2.90 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles Br 6.984e-03 4.401e-04 - C 6.101e-04 3.845e-05 - Ca 1.826e-02 1.151e-03 + C 5.235e-04 3.299e-05 + Ca 1.894e-02 1.194e-03 Cl 4.650e+00 2.930e-01 K 7.870e-02 4.960e-03 Mg 4.454e-01 2.807e-02 @@ -1471,25 +1516,25 @@ Polyhalite -3.34 -17.08 -13.74 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- - pH = 7.443 Charge balance + pH = 7.403 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 361202 - Density (g/cm³) = 1.17416 + Specific Conductance (µS/cm, 25°C) = 361818 + Density (g/cm³) = 1.17419 Volume (L) = 0.06922 - Activity of water = 0.812 - Ionic strength = 5.662e+00 + Activity of water = 0.811 + Ionic strength = 5.663e+00 Mass of water (kg) = 6.302e-02 - Total alkalinity (eq/kg) = 8.161e-04 - Total CO2 (mol/kg) = 6.101e-04 + Total alkalinity (eq/kg) = 6.974e-04 + Total CO2 (mol/kg) = 5.235e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.37 Iterations = 11 Gamma iterations = 4 - Osmotic coefficient = 1.23145 + Osmotic coefficient = 1.23314 Density of water = 0.99704 - Total H = 6.996104e+00 - Total O = 3.542104e+00 + Total H = 6.996011e+00 + Total O = 3.542043e+00 ----------------------------Distribution of species---------------------------- @@ -1497,76 +1542,81 @@ Polyhalite -3.34 -17.08 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.266e-07 2.276e-07 -6.033 -6.643 -0.610 4.28 - H+ 8.144e-09 3.609e-08 -8.089 -7.443 0.647 0.00 - H2O 5.551e+01 8.116e-01 1.744 -0.091 0.000 18.07 + OH- 8.461e-07 2.076e-07 -6.073 -6.683 -0.610 4.28 + H+ 8.879e-09 3.955e-08 -8.052 -7.403 0.649 0.00 + H2O 5.551e+01 8.113e-01 1.744 -0.091 0.000 18.07 Br 6.984e-03 - Br- 6.984e-03 5.509e-03 -2.156 -2.259 -0.103 26.15 -C(4) 6.101e-04 - HCO3- 4.476e-04 1.120e-04 -3.349 -3.951 -0.602 36.32 - MgCO3 1.312e-04 1.312e-04 -3.882 -3.882 0.000 -17.09 - CO3-2 2.658e-05 1.420e-07 -4.575 -6.848 -2.272 8.30 - CO2 4.716e-06 1.093e-05 -5.326 -4.961 0.365 29.09 -Ca 1.826e-02 - Ca+2 1.826e-02 2.763e-02 -1.739 -1.559 0.180 -14.41 + Br- 6.984e-03 5.510e-03 -2.156 -2.259 -0.103 26.15 +C(4) 5.235e-04 + HCO3- 3.879e-04 1.021e-04 -3.411 -3.991 -0.580 36.33 + MgCO3 1.087e-04 1.087e-04 -3.964 -3.964 0.000 -17.09 + CO3-2 2.218e-05 1.183e-07 -4.654 -6.927 -2.273 8.30 + CO2 4.715e-06 1.093e-05 -5.327 -4.961 0.365 29.09 +Ca 1.894e-02 + Ca+2 1.894e-02 2.665e-02 -1.723 -1.574 0.148 -14.41 Cl 4.650e+00 - Cl- 4.650e+00 2.810e+00 0.667 0.449 -0.219 20.04 + Cl- 4.650e+00 2.815e+00 0.667 0.450 -0.218 20.04 K 7.870e-02 - K+ 7.870e-02 5.915e-02 -1.104 -1.228 -0.124 11.98 + K+ 7.870e-02 5.965e-02 -1.104 -1.224 -0.120 11.98 Mg 4.454e-01 - Mg+2 4.452e-01 1.090e+00 -0.351 0.038 0.389 -17.92 - MgCO3 1.312e-04 1.312e-04 -3.882 -3.882 0.000 -17.09 - MgOH+ 5.200e-05 3.806e-05 -4.284 -4.420 -0.136 (0) + Mg+2 4.453e-01 1.084e+00 -0.351 0.035 0.386 -17.92 + MgCO3 1.087e-04 1.087e-04 -3.964 -3.964 0.000 -17.09 + MgOH+ 4.696e-05 3.453e-05 -4.328 -4.462 -0.134 (0) Na 4.036e+00 - Na+ 4.036e+00 5.423e+00 0.606 0.734 0.128 1.18 + Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18 S(6) 1.743e-01 - SO4-2 1.743e-01 1.444e-03 -0.759 -2.841 -2.082 25.99 - HSO4- 1.061e-08 4.964e-09 -7.974 -8.304 -0.330 42.00 + SO4-2 1.743e-01 1.430e-03 -0.759 -2.845 -2.086 25.99 + HSO4- 1.151e-08 5.388e-09 -7.939 -8.269 -0.330 42.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.17 -4.40 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.52 -5.30 -1.78 K2SO4 - Bischofite -4.06 0.39 4.46 MgCl2:6H2O - Bloedite -2.19 -4.54 -2.35 Na2Mg(SO4)2:4H2O - Brucite -2.37 -13.25 -10.88 Mg(OH)2 - Burkeite -7.35 -8.12 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -4.72 -0.39 4.33 KMgCl3:6H2O + Anhydrite -0.17 -4.42 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.41 -5.29 -1.88 K2SO4 + Artinite -1.83 17.83 19.66 Mg2CO3(OH)2:3H2O + Bischofite -4.20 0.39 4.59 MgCl2:6H2O + Bloedite -2.20 -4.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.45 -13.33 -10.88 Mg(OH)2 + Burkeite -7.43 -8.20 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -4.81 -0.39 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 1.87 -15.22 -17.08 CaMg(CO3)2 - Epsomite -1.56 -3.44 -1.88 MgSO4:7H2O - Gaylussite -4.82 -14.24 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.83 -8.63 -3.80 NaK3(SO4)2 - Glauberite -0.53 -5.77 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 1.69 -15.39 -17.08 CaMg(CO3)2 + Epsomite -1.60 -3.45 -1.85 MgSO4:7H2O + Gaylussite -4.99 -14.41 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.82 -8.63 -3.80 NaK3(SO4)2 + Glauberite -0.44 -5.79 -5.35 Na2Ca(SO4)2 + Goergeyite 1.89 -27.48 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.59 -0.09 1.50 H2O - Halite -0.39 1.18 1.57 NaCl - Hexahydrite -1.71 -3.35 -1.63 MgSO4:6H2O - Kainite -3.66 -3.85 -0.19 KMgClSO4:3H2O - Kalicinite -5.46 -15.52 -10.06 KHCO3 - Kieserite -2.77 -2.89 -0.12 MgSO4:H2O - Labile_S -1.65 -7.32 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -2.28 -3.17 -0.89 MgSO4:4H2O - Leonite -4.48 -8.46 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.02 -6.81 -7.83 MgCO3 - Mirabilite -1.07 -2.28 -1.21 Na2SO4:10H2O - Misenite -63.56 -74.36 -10.81 K8H6(SO4)7 - Nahcolite -2.81 -13.56 -10.74 NaHCO3 - Natron -5.46 -6.29 -0.82 Na2CO3:10H2O - Nesquehonite -1.92 -7.08 -5.17 MgCO3:3H2O - Pentahydrite -1.97 -3.26 -1.28 MgSO4:5H2O - Pirssonite -4.73 -13.97 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -3.34 -17.08 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.65 -14.84 -5.19 Ca(OH)2 - Schoenite -4.32 -8.64 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.68 -0.78 0.90 KCl - Syngenite -2.34 -9.79 -7.45 K2Ca(SO4)2:H2O - Thenardite -1.02 -1.37 -0.35 Na2SO4 - Trona -7.73 -19.12 -11.38 Na3H(CO3)2:2H2O + Halite -0.40 1.19 1.58 NaCl + Hexahydrite -1.79 -3.35 -1.57 MgSO4:6H2O + Huntite 1.94 12.18 10.24 CaMg3(CO3)4 + Kainite -3.66 -3.86 -0.19 KMgClSO4:3H2O + Kalicinite -5.61 -15.55 -9.94 KHCO3 + Kieserite -2.63 -2.90 -0.27 MgSO4:H2O + Labile_S -1.67 -7.35 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -2.29 -3.17 -0.89 MgSO4:4H2O + Leonite -4.49 -8.47 -3.98 K2Mg(SO4)2:4H2O + Magnesite 0.94 -6.89 -7.83 MgCO3 + MgCl2_2H2O -13.80 0.75 14.56 MgCl2:2H2O + MgCl2_4H2O -6.41 0.57 6.98 MgCl2:4H2O + Mirabilite -1.04 -2.28 -1.24 Na2SO4:10H2O + Misenite -63.32 -74.12 -10.81 K8H6(SO4)7 + Nahcolite -2.85 -13.59 -10.74 NaHCO3 + Natron -5.54 -6.36 -0.82 Na2CO3:10H2O + Nesquehonite -2.00 -7.16 -5.17 MgCO3:3H2O + Pentahydrite -1.98 -3.26 -1.28 MgSO4:5H2O + Pirssonite -4.90 -14.14 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -3.38 -17.12 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.75 -14.94 -5.19 Ca(OH)2 + Schoenite -4.32 -8.65 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.68 -0.77 0.90 KCl + Syngenite -3.37 -9.80 -6.43 K2Ca(SO4)2:H2O + Thenardite -1.07 -1.37 -0.30 Na2SO4 + Trona -7.85 -19.23 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1596,53 +1646,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.09 -4.32 -4.22 0.000e+00 0 0.000e+00 -Bischofite -3.42 1.04 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.372e-06 -Calcite 0.00 -8.41 -8.41 4.070e-04 3.988e-04 -8.255e-06 -Carnallite -3.73 0.60 4.33 0.000e+00 0 0.000e+00 -Epsomite -1.30 -3.18 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.02 -5.26 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 4.283e-03 4.974e-03 6.905e-04 -Halite 0.00 1.57 1.57 0.000e+00 2.351e-02 2.351e-02 -Hexahydrite -1.42 -3.05 -1.63 0.000e+00 0 0.000e+00 -Kieserite -2.28 -2.40 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -2.39 -16.13 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.09 -4.34 -4.25 0.000e+00 0 0.000e+00 +Bischofite -3.53 1.06 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 6.121e-06 +Calcite 0.00 -8.50 -8.50 3.640e-04 3.608e-04 -3.240e-06 +Carnallite -3.79 0.64 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.40 -3.25 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 0.000e+00 1.751e-03 1.751e-03 +Gypsum 0.00 -4.60 -4.60 4.283e-03 3.139e-03 -1.145e-03 +Halite 0.00 1.58 1.58 0.000e+00 2.035e-02 2.035e-02 +Hexahydrite -1.55 -3.12 -1.57 0.000e+00 0 0.000e+00 +Kieserite -2.19 -2.46 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -2.54 -16.29 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 9.785e-03 4.401e-04 - C 9.189e-04 4.133e-05 - Ca 1.041e-02 4.684e-04 - Cl 5.992e+00 2.695e-01 - K 1.103e-01 4.960e-03 - Mg 6.241e-01 2.807e-02 - Na 5.132e+00 2.309e-01 - S 2.289e-01 1.030e-02 + Br 9.771e-03 4.401e-04 + C 6.684e-04 3.011e-05 + Ca 1.312e-02 5.910e-04 + Cl 6.054e+00 2.727e-01 + K 1.101e-01 4.960e-03 + Mg 6.232e-01 2.807e-02 + Na 5.117e+00 2.305e-01 + S 1.916e-01 8.631e-03 ----------------------------Description of solution---------------------------- - pH = 7.386 Charge balance + pH = 7.308 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 467675 - Density (g/cm³) = 1.21571 - Volume (L) = 0.05081 - Activity of water = 0.741 - Ionic strength = 7.348e+00 - Mass of water (kg) = 4.498e-02 - Total alkalinity (eq/kg) = 1.510e-03 - Total CO2 (mol/kg) = 9.189e-04 + Specific Conductance (µS/cm, 25°C) = 469788 + Density (g/cm³) = 1.21416 + Volume (L) = 0.05088 + Activity of water = 0.739 + Ionic strength = 7.301e+00 + Mass of water (kg) = 4.505e-02 + Total alkalinity (eq/kg) = 1.120e-03 + Total CO2 (mol/kg) = 6.684e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.39 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.40 Iterations = 15 Gamma iterations = 5 - Osmotic coefficient = 1.37574 + Osmotic coefficient = 1.38502 Density of water = 0.99704 - Total H = 4.993342e+00 - Total O = 2.537975e+00 + Total H = 5.000590e+00 + Total O = 2.534904e+00 ----------------------------Distribution of species---------------------------- @@ -1650,76 +1700,81 @@ Polyhalite -2.39 -16.13 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 9.088e-07 1.825e-07 -6.042 -6.739 -0.697 6.43 - H+ 4.789e-09 4.109e-08 -8.320 -7.386 0.933 0.00 - H2O 5.551e+01 7.407e-01 1.744 -0.130 0.000 18.07 -Br 9.785e-03 - Br- 9.785e-03 8.941e-03 -2.009 -2.049 -0.039 26.24 -C(4) 9.189e-04 - HCO3- 5.085e-04 8.977e-05 -3.294 -4.047 -0.753 39.43 - MgCO3 3.749e-04 3.749e-04 -3.426 -3.426 0.000 -17.09 - CO3-2 3.187e-05 1.000e-07 -4.497 -7.000 -2.503 10.50 - CO2 3.702e-06 1.093e-05 -5.432 -4.961 0.470 29.09 -Ca 1.041e-02 - Ca+2 1.041e-02 3.923e-02 -1.982 -1.406 0.576 -13.76 -Cl 5.992e+00 - Cl- 5.992e+00 3.854e+00 0.778 0.586 -0.192 20.28 -K 1.103e-01 - K+ 1.103e-01 9.456e-02 -0.958 -1.024 -0.067 12.71 -Mg 6.241e-01 - Mg+2 6.235e-01 4.422e+00 -0.205 0.646 0.851 -17.19 - MgCO3 3.749e-04 3.749e-04 -3.426 -3.426 0.000 -17.09 - MgOH+ 1.876e-04 1.238e-04 -3.727 -3.907 -0.181 (0) -Na 5.132e+00 - Na+ 5.132e+00 9.641e+00 0.710 0.984 0.274 1.54 -S(6) 2.289e-01 - SO4-2 2.289e-01 1.221e-03 -0.640 -2.913 -2.273 27.60 - HSO4- 1.093e-08 4.778e-09 -7.961 -8.321 -0.359 42.17 + OH- 7.644e-07 1.519e-07 -6.117 -6.818 -0.702 6.37 + H+ 5.583e-09 4.923e-08 -8.253 -7.308 0.945 0.00 + H2O 5.551e+01 7.390e-01 1.744 -0.131 0.000 18.07 +Br 9.771e-03 + Br- 9.771e-03 8.918e-03 -2.010 -2.050 -0.040 26.24 +C(4) 6.684e-04 + HCO3- 3.699e-04 7.475e-05 -3.432 -4.126 -0.694 39.34 + MgCO3 2.723e-04 2.723e-04 -3.565 -3.565 0.000 -17.09 + CO3-2 2.255e-05 6.952e-08 -4.647 -7.158 -2.511 10.44 + CO2 3.727e-06 1.093e-05 -5.429 -4.961 0.467 29.09 +Ca 1.312e-02 + Ca+2 1.312e-02 4.534e-02 -1.882 -1.344 0.538 -13.78 +Cl 6.054e+00 + Cl- 6.054e+00 3.896e+00 0.782 0.591 -0.191 20.28 +K 1.101e-01 + K+ 1.101e-01 9.697e-02 -0.958 -1.013 -0.055 12.69 +Mg 6.232e-01 + Mg+2 6.227e-01 4.621e+00 -0.206 0.665 0.870 -17.21 + MgCO3 2.723e-04 2.723e-04 -3.565 -3.565 0.000 -17.09 + MgOH+ 1.593e-04 1.077e-04 -3.798 -3.968 -0.170 (0) +Na 5.117e+00 + Na+ 5.117e+00 9.795e+00 0.709 0.991 0.282 1.53 +S(6) 1.916e-01 + SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.55 + HSO4- 1.086e-08 4.752e-09 -7.964 -8.323 -0.359 42.17 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.09 -4.32 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -3.19 -4.96 -1.78 K2SO4 - Bischofite -3.42 1.04 4.46 MgCl2:6H2O - Bloedite -1.39 -3.73 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.95 -12.83 -10.88 Mg(OH)2 - Burkeite -6.15 -6.92 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.73 0.60 4.33 KMgCl3:6H2O + Anhydrite -0.09 -4.34 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -3.14 -5.02 -1.88 K2SO4 + Artinite -1.19 18.47 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.53 1.06 4.59 MgCl2:6H2O + Bloedite -1.52 -3.87 -2.35 Na2Mg(SO4)2:4H2O + Brucite -2.09 -12.97 -10.88 Mg(OH)2 + Burkeite -6.43 -7.20 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -3.79 0.64 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.32 -14.76 -17.08 CaMg(CO3)2 - Epsomite -1.30 -3.18 -1.88 MgSO4:7H2O - Gaylussite -4.67 -14.09 -9.42 CaNa2(CO3)2:5H2O - Glaserite -4.11 -7.92 -3.80 NaK3(SO4)2 - Glauberite -0.02 -5.26 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 2.09 -14.99 -17.08 CaMg(CO3)2 + Epsomite -1.40 -3.25 -1.85 MgSO4:7H2O + Gaylussite -4.91 -14.33 -9.42 CaNa2(CO3)2:5H2O + Glaserite -4.23 -8.04 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 2.53 -26.84 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.63 -0.13 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -1.42 -3.05 -1.63 MgSO4:6H2O - Kainite -2.90 -3.10 -0.19 KMgClSO4:3H2O - Kalicinite -5.35 -15.41 -10.06 KHCO3 - Kieserite -2.28 -2.40 -0.12 MgSO4:H2O - Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.90 -2.79 -0.89 MgSO4:4H2O - Leonite -3.77 -7.75 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.48 -6.35 -7.83 MgCO3 - Mirabilite -1.03 -2.25 -1.21 Na2SO4:10H2O - Misenite -62.10 -72.91 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.40 -10.74 NaHCO3 - Natron -5.51 -6.33 -0.82 Na2CO3:10H2O - Nesquehonite -1.58 -6.75 -5.17 MgCO3:3H2O - Pentahydrite -1.63 -2.92 -1.28 MgSO4:5H2O - Pirssonite -4.46 -13.70 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -2.39 -16.13 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.69 -14.88 -5.19 Ca(OH)2 - Schoenite -3.68 -8.01 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.34 -0.44 0.90 KCl - Syngenite -1.96 -9.41 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.60 -0.95 -0.35 Na2SO4 - Trona -7.31 -18.69 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -1.55 -3.12 -1.57 MgSO4:6H2O + Huntite 3.13 13.38 10.24 CaMg3(CO3)4 + Kainite -2.95 -3.15 -0.19 KMgClSO4:3H2O + Kalicinite -5.54 -15.48 -9.94 KHCO3 + Kieserite -2.19 -2.46 -0.27 MgSO4:H2O + Labile_S -0.95 -6.63 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.97 -2.85 -0.89 MgSO4:4H2O + Leonite -3.90 -7.88 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.34 -6.49 -7.83 MgCO3 + MgCl2_2H2O -12.97 1.58 14.56 MgCl2:2H2O + MgCl2_4H2O -5.66 1.32 6.98 MgCl2:4H2O + Mirabilite -1.09 -2.33 -1.24 Na2SO4:10H2O + Misenite -62.11 -72.91 -10.81 K8H6(SO4)7 + Nahcolite -2.73 -13.47 -10.74 NaHCO3 + Natron -5.66 -6.49 -0.82 Na2CO3:10H2O + Nesquehonite -1.72 -6.89 -5.17 MgCO3:3H2O + Pentahydrite -1.70 -2.99 -1.28 MgSO4:5H2O + Pirssonite -4.71 -13.94 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -2.54 -16.29 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.79 -14.98 -5.19 Ca(OH)2 + Schoenite -3.81 -8.14 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.32 -0.42 0.90 KCl + Syngenite -3.06 -9.49 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.71 -1.01 -0.30 Na2SO4 + Trona -7.53 -18.91 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1749,53 +1804,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.31 -4.22 0.000e+00 0 0.000e+00 -Bischofite -3.11 1.35 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.290e-06 -Calcite 0.00 -8.41 -8.41 3.988e-04 3.955e-04 -3.298e-06 -Carnallite -3.16 1.17 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.99 -2.87 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 0.000e+00 2.083e-03 2.083e-03 -Gypsum 0.00 -4.58 -4.58 4.974e-03 3.136e-03 -1.838e-03 -Halite 0.00 1.57 1.57 2.351e-02 1.304e-01 1.069e-01 -Hexahydrite -1.10 -2.73 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.93 -2.05 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -1.50 -15.24 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.07 -4.33 -4.25 0.000e+00 0 0.000e+00 +Bischofite -3.21 1.38 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.209e-06 +Calcite 0.00 -8.50 -8.50 3.608e-04 3.589e-04 -1.932e-06 +Carnallite -3.21 1.22 4.42 0.000e+00 0 0.000e+00 +Epsomite -1.10 -2.95 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 1.751e-03 3.823e-03 2.073e-03 +Gypsum 0.00 -4.60 -4.60 3.139e-03 1.359e-03 -1.780e-03 +Halite 0.00 1.58 1.58 2.035e-02 1.278e-01 1.074e-01 +Hexahydrite -1.24 -2.81 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.86 -2.12 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.628e-02 4.401e-04 - C 1.492e-03 4.034e-05 - Ca 8.381e-03 2.265e-04 - Cl 6.017e+00 1.626e-01 - K 1.835e-01 4.960e-03 - Mg 1.038e+00 2.807e-02 - Na 4.431e+00 1.198e-01 - S 2.948e-01 7.969e-03 + Br 1.624e-02 4.401e-04 + C 1.064e-03 2.883e-05 + Ca 1.108e-02 3.002e-04 + Cl 6.101e+00 1.653e-01 + K 1.831e-01 4.960e-03 + Mg 1.036e+00 2.807e-02 + Na 4.391e+00 1.190e-01 + S 2.313e-01 6.266e-03 ----------------------------Description of solution---------------------------- - pH = 7.401 Charge balance + pH = 7.313 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 485346 - Density (g/cm³) = 1.22311 - Volume (L) = 0.03045 - Activity of water = 0.731 - Ionic strength = 8.005e+00 - Mass of water (kg) = 2.703e-02 - Total alkalinity (eq/kg) = 2.758e-03 - Total CO2 (mol/kg) = 1.492e-03 + Specific Conductance (µS/cm, 25°C) = 486915 + Density (g/cm³) = 1.21994 + Volume (L) = 0.03051 + Activity of water = 0.729 + Ionic strength = 7.901e+00 + Mass of water (kg) = 2.709e-02 + Total alkalinity (eq/kg) = 2.004e-03 + Total CO2 (mol/kg) = 1.064e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.63 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.65 Iterations = 12 Gamma iterations = 4 - Osmotic coefficient = 1.45106 + Osmotic coefficient = 1.46459 Density of water = 0.99704 - Total H = 3.000694e+00 - Total O = 1.532339e+00 + Total H = 3.007710e+00 + Total O = 1.529002e+00 ----------------------------Distribution of species---------------------------- @@ -1803,76 +1858,81 @@ Polyhalite -1.50 -15.24 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.282e-06 1.862e-07 -5.892 -6.730 -0.838 7.26 - H+ 4.074e-09 3.973e-08 -8.390 -7.401 0.989 0.00 - H2O 5.551e+01 7.309e-01 1.744 -0.136 0.000 18.07 -Br 1.628e-02 - Br- 1.628e-02 1.610e-02 -1.788 -1.793 -0.005 26.27 -C(4) 1.492e-03 - MgCO3 8.259e-04 8.259e-04 -3.083 -3.083 0.000 -17.09 - HCO3- 5.979e-04 9.160e-05 -3.223 -4.038 -0.815 40.62 - CO3-2 6.517e-05 1.056e-07 -4.186 -6.976 -2.791 11.32 - CO2 3.523e-06 1.093e-05 -5.453 -4.961 0.492 29.09 -Ca 8.381e-03 - Ca+2 8.381e-03 3.718e-02 -2.077 -1.430 0.647 -13.51 -Cl 6.017e+00 - Cl- 6.017e+00 3.973e+00 0.779 0.599 -0.180 20.37 -K 1.835e-01 - K+ 1.835e-01 1.658e-01 -0.736 -0.780 -0.044 13.00 -Mg 1.038e+00 - Mg+2 1.037e+00 9.232e+00 0.016 0.965 0.949 -16.91 - MgCO3 8.259e-04 8.259e-04 -3.083 -3.083 0.000 -17.09 - MgOH+ 3.764e-04 2.637e-04 -3.424 -3.579 -0.155 (0) -Na 4.431e+00 - Na+ 4.431e+00 9.351e+00 0.647 0.971 0.324 1.67 -S(6) 2.948e-01 - SO4-2 2.948e-01 1.323e-03 -0.530 -2.879 -2.348 28.17 - HSO4- 9.623e-09 5.007e-09 -8.017 -8.300 -0.284 42.23 + OH- 1.059e-06 1.517e-07 -5.975 -6.819 -0.844 7.13 + H+ 4.834e-09 4.864e-08 -8.316 -7.313 1.003 0.00 + H2O 5.551e+01 7.292e-01 1.744 -0.137 0.000 18.07 +Br 1.624e-02 + Br- 1.624e-02 1.601e-02 -1.789 -1.796 -0.006 26.26 +C(4) 1.064e-03 + MgCO3 5.840e-04 5.840e-04 -3.234 -3.234 0.000 -17.09 + HCO3- 4.322e-04 7.464e-05 -3.364 -4.127 -0.763 40.43 + CO3-2 4.439e-05 7.026e-08 -4.353 -7.153 -2.801 11.19 + CO2 3.578e-06 1.093e-05 -5.446 -4.961 0.485 29.09 +Ca 1.108e-02 + Ca+2 1.108e-02 4.486e-02 -1.955 -1.348 0.607 -13.55 +Cl 6.101e+00 + Cl- 6.101e+00 4.023e+00 0.785 0.605 -0.181 20.35 +K 1.831e-01 + K+ 1.831e-01 1.708e-01 -0.737 -0.767 -0.030 12.95 +Mg 1.036e+00 + Mg+2 1.035e+00 9.809e+00 0.015 0.992 0.977 -16.95 + MgCO3 5.840e-04 5.840e-04 -3.234 -3.234 0.000 -17.09 + MgOH+ 3.140e-04 2.283e-04 -3.503 -3.642 -0.138 (0) +Na 4.391e+00 + Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64 +S(6) 2.313e-01 + SO4-2 2.313e-01 1.052e-03 -0.636 -2.978 -2.342 28.08 + HSO4- 9.319e-09 4.874e-09 -8.031 -8.312 -0.281 42.22 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.08 -4.31 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.66 -4.44 -1.78 K2SO4 - Bischofite -3.11 1.35 4.46 MgCl2:6H2O - Bloedite -1.05 -3.39 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.61 -12.49 -10.88 Mg(OH)2 - Burkeite -6.14 -6.91 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -3.16 1.17 4.33 KMgCl3:6H2O + Anhydrite -0.07 -4.33 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.63 -4.51 -1.88 K2SO4 + Artinite -0.55 19.11 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.21 1.38 4.59 MgCl2:6H2O + Bloedite -1.21 -3.56 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.77 -12.65 -10.88 Mg(OH)2 + Burkeite -6.48 -7.25 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -3.21 1.22 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.67 -14.42 -17.08 CaMg(CO3)2 - Epsomite -0.99 -2.87 -1.88 MgSO4:7H2O - Gaylussite -4.70 -14.12 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.32 -7.13 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 2.42 -14.66 -17.08 CaMg(CO3)2 + Epsomite -1.10 -2.95 -1.85 MgSO4:7H2O + Gaylussite -4.97 -14.39 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.48 -7.28 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.09 -26.28 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.64 -0.14 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -1.10 -2.73 -1.63 MgSO4:6H2O - Kainite -2.31 -2.50 -0.19 KMgClSO4:3H2O - Kalicinite -5.10 -15.16 -10.06 KHCO3 - Kieserite -1.93 -2.05 -0.12 MgSO4:H2O - Labile_S -0.78 -6.45 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.57 -2.46 -0.89 MgSO4:4H2O - Leonite -2.92 -6.90 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.82 -6.01 -7.83 MgCO3 - Mirabilite -1.08 -2.30 -1.21 Na2SO4:10H2O - Misenite -59.99 -70.80 -10.81 K8H6(SO4)7 - Nahcolite -2.66 -13.41 -10.74 NaHCO3 - Natron -5.57 -6.40 -0.82 Na2CO3:10H2O - Nesquehonite -1.25 -6.42 -5.17 MgCO3:3H2O - Pentahydrite -1.31 -2.59 -1.28 MgSO4:5H2O - Pirssonite -4.48 -13.71 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.50 -15.24 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 - Schoenite -2.84 -7.17 -4.33 K2Mg(SO4)2:6H2O - Sylvite -1.08 -0.18 0.90 KCl - Syngenite -1.44 -8.88 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.59 -0.94 -0.35 Na2SO4 - Trona -7.33 -18.71 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -1.24 -2.81 -1.57 MgSO4:6H2O + Huntite 4.13 14.37 10.24 CaMg3(CO3)4 + Kainite -2.37 -2.56 -0.19 KMgClSO4:3H2O + Kalicinite -5.29 -15.23 -9.94 KHCO3 + Kieserite -1.86 -2.12 -0.27 MgSO4:H2O + Labile_S -0.98 -6.65 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.65 -2.54 -0.89 MgSO4:4H2O + Leonite -3.07 -7.05 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.67 -6.16 -7.83 MgCO3 + MgCl2_2H2O -12.63 1.93 14.56 MgCl2:2H2O + MgCl2_4H2O -5.33 1.65 6.98 MgCl2:4H2O + Mirabilite -1.16 -2.40 -1.24 Na2SO4:10H2O + Misenite -60.06 -70.86 -10.81 K8H6(SO4)7 + Nahcolite -2.75 -13.49 -10.74 NaHCO3 + Natron -5.75 -6.57 -0.82 Na2CO3:10H2O + Nesquehonite -1.41 -6.57 -5.17 MgCO3:3H2O + Pentahydrite -1.39 -2.67 -1.28 MgSO4:5H2O + Pirssonite -4.74 -13.98 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.68 -15.43 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.80 -14.99 -5.19 Ca(OH)2 + Schoenite -2.99 -7.32 -4.33 K2Mg(SO4)2:6H2O + Sylvite -1.06 -0.16 0.90 KCl + Syngenite -2.55 -8.98 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.72 -1.02 -0.30 Na2SO4 + Trona -7.58 -18.96 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1902,53 +1962,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.30 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.98 1.48 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.288e-06 -Calcite 0.00 -8.41 -8.41 3.955e-04 3.925e-04 -3.000e-06 -Carnallite -2.94 1.39 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.87 -2.75 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 2.083e-03 2.596e-03 5.130e-04 -Gypsum 0.00 -4.58 -4.58 3.136e-03 2.681e-03 -4.547e-04 -Halite 0.00 1.57 1.57 1.304e-01 1.570e-01 2.654e-02 -Hexahydrite -0.97 -2.61 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.79 -1.91 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -1.16 -14.90 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.07 -4.32 -4.25 0.000e+00 0 0.000e+00 +Bischofite -3.08 1.51 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 9.678e-07 +Calcite 0.00 -8.50 -8.50 3.589e-04 3.565e-04 -2.371e-06 +Carnallite -2.98 1.45 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.98 -2.83 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 3.823e-03 4.242e-03 4.189e-04 +Gypsum 0.00 -4.60 -4.60 1.359e-03 1.014e-03 -3.451e-04 +Halite 0.00 1.58 1.58 1.278e-01 1.545e-01 2.675e-02 +Hexahydrite -1.12 -2.68 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.71 -1.98 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 1.952e-02 4.401e-04 - C 1.865e-03 4.205e-05 - Ca 7.595e-03 1.712e-04 - Cl 6.037e+00 1.361e-01 - K 2.200e-01 4.960e-03 - Mg 1.245e+00 2.807e-02 - Na 4.091e+00 9.222e-02 - S 3.282e-01 7.397e-03 + Br 1.947e-02 4.401e-04 + C 1.338e-03 3.023e-05 + Ca 1.013e-02 2.288e-04 + Cl 6.130e+00 1.385e-01 + K 2.194e-01 4.960e-03 + Mg 1.242e+00 2.807e-02 + Na 4.043e+00 9.138e-02 + S 2.554e-01 5.773e-03 ----------------------------Description of solution---------------------------- - pH = 7.403 Charge balance + pH = 7.316 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 496096 - Density (g/cm³) = 1.22704 - Volume (L) = 0.02536 - Activity of water = 0.725 - Ionic strength = 8.343e+00 - Mass of water (kg) = 2.254e-02 - Total alkalinity (eq/kg) = 3.573e-03 - Total CO2 (mol/kg) = 1.865e-03 + Specific Conductance (µS/cm, 25°C) = 497710 + Density (g/cm³) = 1.22333 + Volume (L) = 0.02542 + Activity of water = 0.723 + Ionic strength = 8.219e+00 + Mass of water (kg) = 2.260e-02 + Total alkalinity (eq/kg) = 2.612e-03 + Total CO2 (mol/kg) = 1.338e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.74 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.77 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.49165 + Osmotic coefficient = 1.50725 Density of water = 0.99704 - Total H = 2.502512e+00 - Total O = 1.280970e+00 + Total H = 2.509090e+00 + Total O = 1.277726e+00 ----------------------------Distribution of species---------------------------- @@ -1956,76 +2016,81 @@ Polyhalite -1.16 -14.90 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.502e-06 1.859e-07 -5.823 -6.731 -0.907 7.68 - H+ 3.767e-09 3.950e-08 -8.424 -7.403 1.021 0.00 - H2O 5.551e+01 7.253e-01 1.744 -0.139 0.000 18.07 -Br 1.952e-02 - Br- 1.952e-02 2.007e-02 -1.709 -1.698 0.012 26.28 -C(4) 1.865e-03 - MgCO3 1.127e-03 1.127e-03 -2.948 -2.948 0.000 -17.09 - HCO3- 6.448e-04 9.143e-05 -3.191 -4.039 -0.848 41.23 - CO3-2 9.014e-05 1.060e-07 -4.045 -6.975 -2.930 11.73 - CO2 3.430e-06 1.093e-05 -5.465 -4.961 0.503 29.09 -Ca 7.595e-03 - Ca+2 7.595e-03 3.703e-02 -2.119 -1.431 0.688 -13.38 -Cl 6.037e+00 - Cl- 6.037e+00 4.042e+00 0.781 0.607 -0.174 20.41 -K 2.200e-01 - K+ 2.200e-01 2.047e-01 -0.658 -0.689 -0.031 13.14 -Mg 1.245e+00 - Mg+2 1.244e+00 1.255e+01 0.095 1.099 1.004 -16.76 - MgCO3 1.127e-03 1.127e-03 -2.948 -2.948 0.000 -17.09 - MgOH+ 4.919e-04 3.578e-04 -3.308 -3.446 -0.138 (0) -Na 4.091e+00 - Na+ 4.091e+00 9.191e+00 0.612 0.963 0.352 1.73 -S(6) 3.282e-01 - SO4-2 3.282e-01 1.349e-03 -0.484 -2.870 -2.386 28.45 - HSO4- 8.964e-09 5.075e-09 -8.047 -8.295 -0.247 42.25 + OH- 1.241e-06 1.515e-07 -5.906 -6.820 -0.914 7.52 + H+ 4.464e-09 4.834e-08 -8.350 -7.316 1.035 0.00 + H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07 +Br 1.947e-02 + Br- 1.947e-02 1.992e-02 -1.711 -1.701 0.010 26.27 +C(4) 1.338e-03 + MgCO3 8.032e-04 8.032e-04 -3.095 -3.095 0.000 -17.09 + HCO3- 4.694e-04 7.452e-05 -3.328 -4.128 -0.799 41.01 + CO3-2 6.160e-05 7.059e-08 -4.210 -7.151 -2.941 11.58 + CO2 3.495e-06 1.093e-05 -5.457 -4.961 0.495 29.09 +Ca 1.013e-02 + Ca+2 1.013e-02 4.465e-02 -1.995 -1.350 0.644 -13.43 +Cl 6.130e+00 + Cl- 6.130e+00 4.096e+00 0.787 0.612 -0.175 20.39 +K 2.194e-01 + K+ 2.194e-01 2.113e-01 -0.659 -0.675 -0.016 13.09 +Mg 1.242e+00 + Mg+2 1.241e+00 1.343e+01 0.094 1.128 1.034 -16.82 + MgCO3 8.032e-04 8.032e-04 -3.095 -3.095 0.000 -17.09 + MgOH+ 4.118e-04 3.120e-04 -3.385 -3.506 -0.121 (0) +Na 4.043e+00 + Na+ 4.043e+00 9.316e+00 0.607 0.969 0.363 1.71 +S(6) 2.554e-01 + SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 28.35 + HSO4- 8.675e-09 4.943e-09 -8.062 -8.306 -0.244 42.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.08 -4.30 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.47 -4.25 -1.78 K2SO4 - Bischofite -2.98 1.48 4.46 MgCl2:6H2O - Bloedite -0.93 -3.27 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.48 -12.36 -10.88 Mg(OH)2 - Burkeite -6.16 -6.93 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.94 1.39 4.33 KMgCl3:6H2O + Anhydrite -0.07 -4.32 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.44 -4.32 -1.88 K2SO4 + Artinite -0.29 19.37 19.66 Mg2CO3(OH)2:3H2O + Bischofite -3.08 1.51 4.59 MgCl2:6H2O + Bloedite -1.09 -3.43 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.63 -12.51 -10.88 Mg(OH)2 + Burkeite -6.50 -7.27 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.98 1.45 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.80 -14.28 -17.08 CaMg(CO3)2 - Epsomite -0.87 -2.75 -1.88 MgSO4:7H2O - Gaylussite -4.73 -14.15 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.04 -6.84 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 2.56 -14.52 -17.08 CaMg(CO3)2 + Epsomite -0.98 -2.83 -1.85 MgSO4:7H2O + Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O + Glaserite -3.19 -6.99 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.31 -26.06 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.64 -0.14 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.97 -2.61 -1.63 MgSO4:6H2O - Kainite -2.08 -2.27 -0.19 KMgClSO4:3H2O - Kalicinite -5.01 -15.07 -10.06 KHCO3 - Kieserite -1.79 -1.91 -0.12 MgSO4:H2O - Labile_S -0.80 -6.47 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.44 -2.33 -0.89 MgSO4:4H2O - Leonite -2.60 -6.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 1.96 -5.88 -7.83 MgCO3 - Mirabilite -1.12 -2.34 -1.21 Na2SO4:10H2O - Misenite -59.22 -70.02 -10.81 K8H6(SO4)7 - Nahcolite -2.67 -13.41 -10.74 NaHCO3 - Natron -5.62 -6.44 -0.82 Na2CO3:10H2O - Nesquehonite -1.13 -6.29 -5.17 MgCO3:3H2O - Pentahydrite -1.18 -2.47 -1.28 MgSO4:5H2O - Pirssonite -4.50 -13.73 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -1.16 -14.90 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.70 -14.89 -5.19 Ca(OH)2 - Schoenite -2.53 -6.86 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.98 -0.08 0.90 KCl - Syngenite -1.24 -8.69 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.59 -0.94 -0.35 Na2SO4 - Trona -7.36 -18.74 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -1.12 -2.68 -1.57 MgSO4:6H2O + Huntite 4.54 14.79 10.24 CaMg3(CO3)4 + Kainite -2.13 -2.33 -0.19 KMgClSO4:3H2O + Kalicinite -5.20 -15.14 -9.94 KHCO3 + Kieserite -1.71 -1.98 -0.27 MgSO4:H2O + Labile_S -0.99 -6.66 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.52 -2.40 -0.89 MgSO4:4H2O + Leonite -2.74 -6.72 -3.98 K2Mg(SO4)2:4H2O + Magnesite 1.81 -6.02 -7.83 MgCO3 + MgCl2_2H2O -12.49 2.07 14.56 MgCl2:2H2O + MgCl2_4H2O -5.19 1.79 6.98 MgCl2:4H2O + Mirabilite -1.20 -2.44 -1.24 Na2SO4:10H2O + Misenite -59.27 -70.08 -10.81 K8H6(SO4)7 + Nahcolite -2.76 -13.50 -10.74 NaHCO3 + Natron -5.79 -6.62 -0.82 Na2CO3:10H2O + Nesquehonite -1.28 -6.44 -5.17 MgCO3:3H2O + Pentahydrite -1.26 -2.54 -1.28 MgSO4:5H2O + Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -1.34 -15.08 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.80 -14.99 -5.19 Ca(OH)2 + Schoenite -2.68 -7.00 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.96 -0.06 0.90 KCl + Syngenite -2.35 -8.78 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.73 -1.03 -0.30 Na2SO4 + Trona -7.61 -18.99 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2055,53 +2120,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.07 -4.29 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.81 1.65 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.509e-06 -Calcite 0.00 -8.41 -8.41 3.925e-04 3.859e-04 -6.523e-06 -Carnallite -2.63 1.70 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.71 -2.59 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 2.596e-03 2.950e-03 3.537e-04 -Gypsum 0.00 -4.58 -4.58 2.681e-03 2.388e-03 -2.931e-04 -Halite 0.00 1.57 1.57 1.570e-01 1.834e-01 2.649e-02 -Hexahydrite -0.81 -2.44 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.60 -1.72 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.70 -14.45 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.06 -4.31 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.90 1.69 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.189e-06 +Calcite 0.00 -8.50 -8.50 3.565e-04 3.514e-04 -5.134e-06 +Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.242e-03 4.534e-03 2.916e-04 +Gypsum 0.00 -4.60 -4.60 1.014e-03 7.971e-04 -2.165e-04 +Halite 0.00 1.58 1.58 1.545e-01 1.811e-01 2.664e-02 +Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.52 -1.78 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.438e-02 4.401e-04 - C 2.608e-03 4.707e-05 - Ca 6.484e-03 1.170e-04 - Cl 6.072e+00 1.096e-01 - K 2.748e-01 4.960e-03 - Mg 1.555e+00 2.807e-02 - Na 3.602e+00 6.502e-02 - S 3.869e-01 6.983e-03 + Br 2.431e-02 4.401e-04 + C 1.888e-03 3.418e-05 + Ca 8.777e-03 1.589e-04 + Cl 6.181e+00 1.119e-01 + K 2.739e-01 4.960e-03 + Mg 1.550e+00 2.807e-02 + Na 3.543e+00 6.416e-02 + S 2.986e-01 5.406e-03 ----------------------------Description of solution---------------------------- - pH = 7.407 Charge balance + pH = 7.320 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 515479 - Density (g/cm³) = 1.23370 - Volume (L) = 0.02028 - Activity of water = 0.716 - Ionic strength = 8.880e+00 - Mass of water (kg) = 1.805e-02 - Total alkalinity (eq/kg) = 5.185e-03 - Total CO2 (mol/kg) = 2.608e-03 + Specific Conductance (µS/cm, 25°C) = 516691 + Density (g/cm³) = 1.22913 + Volume (L) = 0.02033 + Activity of water = 0.714 + Ionic strength = 8.724e+00 + Mass of water (kg) = 1.811e-02 + Total alkalinity (eq/kg) = 3.828e-03 + Total CO2 (mol/kg) = 1.888e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.94 Iterations = 10 Gamma iterations = 4 - Osmotic coefficient = 1.55573 + Osmotic coefficient = 1.57493 Density of water = 0.99704 - Total H = 2.003684e+00 - Total O = 1.029915e+00 + Total H = 2.009956e+00 + Total O = 1.026706e+00 ----------------------------Distribution of species---------------------------- @@ -2109,76 +2174,81 @@ Polyhalite -0.70 -14.45 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.894e-06 1.850e-07 -5.723 -6.733 -1.010 8.36 - H+ 3.315e-09 3.916e-08 -8.480 -7.407 1.072 0.00 - H2O 5.551e+01 7.159e-01 1.744 -0.145 0.000 18.07 -Br 2.438e-02 - Br- 2.438e-02 2.655e-02 -1.613 -1.576 0.037 26.30 -C(4) 2.608e-03 - MgCO3 1.731e-03 1.731e-03 -2.762 -2.762 0.000 -17.09 - HCO3- 7.295e-04 9.102e-05 -3.137 -4.041 -0.904 42.22 - CO3-2 1.445e-04 1.064e-07 -3.840 -6.973 -3.133 12.38 - CO2 3.277e-06 1.093e-05 -5.485 -4.961 0.523 29.09 -Ca 6.484e-03 - Ca+2 6.484e-03 3.688e-02 -2.188 -1.433 0.755 -13.18 -Cl 6.072e+00 - Cl- 6.072e+00 4.158e+00 0.783 0.619 -0.164 20.47 -K 2.748e-01 - K+ 2.748e-01 2.676e-01 -0.561 -0.573 -0.012 13.38 -Mg 1.555e+00 - Mg+2 1.553e+00 1.919e+01 0.191 1.283 1.092 -16.53 - MgCO3 1.731e-03 1.731e-03 -2.762 -2.762 0.000 -17.09 - MgOH+ 7.037e-04 5.446e-04 -3.153 -3.264 -0.111 (0) -Na 3.602e+00 - Na+ 3.602e+00 8.936e+00 0.557 0.951 0.395 1.83 -S(6) 3.869e-01 - SO4-2 3.869e-01 1.390e-03 -0.412 -2.857 -2.445 28.90 - HSO4- 8.109e-09 5.186e-09 -8.091 -8.285 -0.194 42.29 + OH- 1.570e-06 1.509e-07 -5.804 -6.821 -1.017 8.16 + H+ 3.917e-09 4.788e-08 -8.407 -7.320 1.087 0.00 + H2O 5.551e+01 7.138e-01 1.744 -0.146 0.000 18.07 +Br 2.431e-02 + Br- 2.431e-02 2.628e-02 -1.614 -1.580 0.034 26.29 +C(4) 1.888e-03 + MgCO3 1.249e-03 1.249e-03 -2.903 -2.903 0.000 -17.09 + HCO3- 5.357e-04 7.423e-05 -3.271 -4.129 -0.858 41.94 + CO3-2 9.941e-05 7.098e-08 -4.003 -7.149 -3.146 12.20 + CO2 3.357e-06 1.093e-05 -5.474 -4.961 0.513 29.09 +Ca 8.777e-03 + Ca+2 8.777e-03 4.441e-02 -2.057 -1.353 0.704 -13.24 +Cl 6.181e+00 + Cl- 6.181e+00 4.220e+00 0.791 0.625 -0.166 20.45 +K 2.739e-01 + K+ 2.739e-01 2.771e-01 -0.562 -0.557 0.005 13.31 +Mg 1.550e+00 + Mg+2 1.549e+00 2.077e+01 0.190 1.317 1.128 -16.60 + MgCO3 1.249e-03 1.249e-03 -2.903 -2.903 0.000 -17.09 + MgOH+ 5.930e-04 4.807e-04 -3.227 -3.318 -0.091 (0) +Na 3.543e+00 + Na+ 3.543e+00 9.043e+00 0.549 0.956 0.407 1.80 +S(6) 2.986e-01 + SO4-2 2.986e-01 1.109e-03 -0.525 -2.955 -2.430 28.77 + HSO4- 7.841e-09 5.058e-09 -8.106 -8.296 -0.190 42.28 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.07 -4.29 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.23 -4.00 -1.78 K2SO4 - Bischofite -2.81 1.65 4.46 MgCl2:6H2O - Bloedite -0.76 -3.11 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.30 -12.18 -10.88 Mg(OH)2 - Burkeite -6.21 -6.98 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.63 1.70 4.33 KMgCl3:6H2O + Anhydrite -0.06 -4.31 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.19 -4.07 -1.88 K2SO4 + Artinite 0.07 19.73 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.90 1.69 4.59 MgCl2:6H2O + Bloedite -0.92 -3.27 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.45 -12.33 -10.88 Mg(OH)2 + Burkeite -6.55 -7.32 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.67 1.76 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 2.99 -14.10 -17.08 CaMg(CO3)2 - Epsomite -0.71 -2.59 -1.88 MgSO4:7H2O - Gaylussite -4.78 -14.20 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.68 -6.48 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 2.75 -14.33 -17.08 CaMg(CO3)2 + Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O + Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.65 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.81 -2.44 -1.63 MgSO4:6H2O - Kainite -1.77 -1.96 -0.19 KMgClSO4:3H2O - Kalicinite -4.89 -14.95 -10.06 KHCO3 - Kieserite -1.60 -1.72 -0.12 MgSO4:H2O - Labile_S -0.82 -6.49 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.27 -2.15 -0.89 MgSO4:4H2O - Leonite -2.18 -6.16 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.14 -5.69 -7.83 MgCO3 - Mirabilite -1.19 -2.41 -1.21 Na2SO4:10H2O - Misenite -58.22 -69.02 -10.81 K8H6(SO4)7 - Nahcolite -2.69 -13.43 -10.74 NaHCO3 - Natron -5.70 -6.52 -0.82 Na2CO3:10H2O - Nesquehonite -0.96 -6.13 -5.17 MgCO3:3H2O - Pentahydrite -1.01 -2.30 -1.28 MgSO4:5H2O - Pirssonite -4.53 -13.77 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.70 -14.45 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.71 -14.90 -5.19 Ca(OH)2 - Schoenite -2.12 -6.45 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.85 0.05 0.90 KCl - Syngenite -0.99 -8.44 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.60 -0.95 -0.35 Na2SO4 - Trona -7.41 -18.79 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.95 -2.52 -1.57 MgSO4:6H2O + Huntite 5.12 15.36 10.24 CaMg3(CO3)4 + Kainite -1.82 -2.01 -0.19 KMgClSO4:3H2O + Kalicinite -5.09 -15.03 -9.94 KHCO3 + Kieserite -1.52 -1.78 -0.27 MgSO4:H2O + Labile_S -1.01 -6.69 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.34 -2.22 -0.89 MgSO4:4H2O + Leonite -2.31 -6.29 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.00 -5.83 -7.83 MgCO3 + MgCl2_2H2O -12.28 2.28 14.56 MgCl2:2H2O + MgCl2_4H2O -5.00 1.98 6.98 MgCl2:4H2O + Mirabilite -1.27 -2.51 -1.24 Na2SO4:10H2O + Misenite -58.26 -69.06 -10.81 K8H6(SO4)7 + Nahcolite -2.77 -13.51 -10.74 NaHCO3 + Natron -5.88 -6.70 -0.82 Na2CO3:10H2O + Nesquehonite -1.10 -6.27 -5.17 MgCO3:3H2O + Pentahydrite -1.08 -2.37 -1.28 MgSO4:5H2O + Pirssonite -4.80 -14.03 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.87 -14.62 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Schoenite -2.26 -6.59 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.83 0.07 0.90 KCl + Syngenite -2.09 -8.52 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.74 -1.04 -0.30 Na2SO4 + Trona -7.66 -19.04 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2208,53 +2278,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.05 -4.28 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.63 1.82 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.369e-06 -Calcite 0.00 -8.41 -8.41 3.859e-04 3.759e-04 -1.002e-05 -Carnallite -2.34 1.99 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.56 -2.44 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 2.950e-03 2.985e-03 3.518e-05 -Gypsum 0.00 -4.58 -4.58 2.388e-03 2.400e-03 1.153e-05 -Halite 0.00 1.57 1.57 1.834e-01 2.021e-01 1.862e-02 -Hexahydrite -0.65 -2.29 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.40 -1.52 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.04 -4.29 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.72 1.87 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.156e-06 +Calcite 0.00 -8.50 -8.50 3.514e-04 3.434e-04 -7.971e-06 +Carnallite -2.36 2.06 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.66 -2.51 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.534e-03 4.565e-03 3.071e-05 +Gypsum 0.00 -4.60 -4.60 7.971e-04 8.218e-04 2.471e-05 +Halite 0.00 1.58 1.58 1.811e-01 1.998e-01 1.864e-02 +Hexahydrite -0.78 -2.35 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.32 -1.58 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 2.958e-02 4.401e-04 - C 3.745e-03 5.572e-05 - Ca 5.400e-03 8.034e-05 - Cl 6.115e+00 9.098e-02 - K 3.334e-01 4.960e-03 - Mg 1.887e+00 2.807e-02 - Na 3.114e+00 4.633e-02 - S 4.638e-01 6.901e-03 + Br 2.947e-02 4.401e-04 + C 2.745e-03 4.099e-05 + Ca 7.463e-03 1.115e-04 + Cl 6.245e+00 9.326e-02 + K 3.321e-01 4.960e-03 + Mg 1.880e+00 2.807e-02 + Na 3.044e+00 4.545e-02 + S 3.562e-01 5.320e-03 ----------------------------Description of solution---------------------------- - pH = 7.411 Charge balance + pH = 7.324 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 539689 - Density (g/cm³) = 1.24205 - Volume (L) = 0.01671 - Activity of water = 0.704 - Ionic strength = 9.502e+00 - Mass of water (kg) = 1.488e-02 - Total alkalinity (eq/kg) = 7.637e-03 - Total CO2 (mol/kg) = 3.745e-03 + Specific Conductance (µS/cm, 25°C) = 538786 + Density (g/cm³) = 1.23648 + Volume (L) = 0.01675 + Activity of water = 0.702 + Ionic strength = 9.307e+00 + Mass of water (kg) = 1.493e-02 + Total alkalinity (eq/kg) = 5.708e-03 + Total CO2 (mol/kg) = 2.745e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 Iterations = 10 Gamma iterations = 4 - Osmotic coefficient = 1.62831 + Osmotic coefficient = 1.65207 Density of water = 0.99704 - Total H = 1.651638e+00 - Total O = 8.535914e-01 + Total H = 1.657857e+00 + Total O = 8.503335e-01 ----------------------------Distribution of species---------------------------- @@ -2262,76 +2332,81 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.410e-06 1.836e-07 -5.618 -6.736 -1.118 9.13 - H+ 2.846e-09 3.882e-08 -8.546 -7.411 1.135 0.00 - H2O 5.551e+01 7.043e-01 1.744 -0.152 0.000 18.07 -Br 2.958e-02 - Br- 2.958e-02 3.427e-02 -1.529 -1.465 0.064 26.31 -C(4) 3.745e-03 - MgCO3 2.662e-03 2.662e-03 -2.575 -2.575 0.000 -17.09 - HCO3- 8.456e-04 9.033e-05 -3.073 -4.044 -0.971 43.35 - CO3-2 2.346e-04 1.065e-07 -3.630 -6.973 -3.343 13.12 - CO2 3.095e-06 1.093e-05 -5.509 -4.961 0.548 29.09 -Ca 5.400e-03 - Ca+2 5.400e-03 3.684e-02 -2.268 -1.434 0.834 -12.94 -Cl 6.115e+00 - Cl- 6.115e+00 4.298e+00 0.786 0.633 -0.153 20.54 -K 3.334e-01 - K+ 3.334e-01 3.417e-01 -0.477 -0.466 0.011 13.64 -Mg 1.887e+00 - Mg+2 1.883e+00 2.948e+01 0.275 1.470 1.195 -16.27 - MgCO3 2.662e-03 2.662e-03 -2.575 -2.575 0.000 -17.09 - MgOH+ 9.965e-04 8.304e-04 -3.002 -3.081 -0.079 (0) -Na 3.114e+00 - Na+ 3.114e+00 8.644e+00 0.493 0.937 0.443 1.94 -S(6) 4.638e-01 - SO4-2 4.638e-01 1.438e-03 -0.334 -2.842 -2.509 29.40 - HSO4- 7.348e-09 5.317e-09 -8.134 -8.274 -0.140 42.34 + OH- 2.005e-06 1.499e-07 -5.698 -6.824 -1.126 8.89 + H+ 3.353e-09 4.741e-08 -8.475 -7.324 1.150 0.00 + H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07 +Br 2.947e-02 + Br- 2.947e-02 3.381e-02 -1.531 -1.471 0.060 26.31 +C(4) 2.745e-03 + MgCO3 1.954e-03 1.954e-03 -2.709 -2.709 0.000 -17.09 + HCO3- 6.254e-04 7.372e-05 -3.204 -4.132 -0.929 42.99 + CO3-2 1.629e-04 7.120e-08 -3.788 -7.148 -3.359 12.89 + CO2 3.190e-06 1.093e-05 -5.496 -4.961 0.535 29.09 +Ca 7.463e-03 + Ca+2 7.463e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 +Cl 6.245e+00 + Cl- 6.245e+00 4.372e+00 0.796 0.641 -0.155 20.52 +K 3.321e-01 + K+ 3.321e-01 3.554e-01 -0.479 -0.449 0.029 13.56 +Mg 1.880e+00 + Mg+2 1.877e+00 3.238e+01 0.273 1.510 1.237 -16.35 + MgCO3 1.954e-03 1.954e-03 -2.709 -2.709 0.000 -17.09 + MgOH+ 8.478e-04 7.442e-04 -3.072 -3.128 -0.057 (0) +Na 3.044e+00 + Na+ 3.044e+00 8.729e+00 0.483 0.941 0.458 1.91 +S(6) 3.562e-01 + SO4-2 3.562e-01 1.151e-03 -0.448 -2.939 -2.491 29.24 + HSO4- 7.103e-09 5.196e-09 -8.149 -8.284 -0.136 42.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.05 -4.28 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.00 -3.78 -1.78 K2SO4 - Bischofite -2.63 1.82 4.46 MgCl2:6H2O - Bloedite -0.60 -2.95 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.12 -12.00 -10.88 Mg(OH)2 - Burkeite -6.27 -7.04 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.34 1.99 4.33 KMgCl3:6H2O + Anhydrite -0.04 -4.29 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.96 -3.84 -1.88 K2SO4 + Artinite 0.43 20.09 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.72 1.87 4.59 MgCl2:6H2O + Bloedite -0.75 -3.10 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.26 -12.14 -10.88 Mg(OH)2 + Burkeite -6.61 -7.38 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.36 2.06 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 - Epsomite -0.56 -2.44 -1.88 MgSO4:7H2O - Gaylussite -4.85 -14.27 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.34 -6.15 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 2.94 -14.14 -17.08 CaMg(CO3)2 + Epsomite -0.66 -2.51 -1.85 MgSO4:7H2O + Gaylussite -5.11 -14.54 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.48 -6.29 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.91 -25.46 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.66 -0.15 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.65 -2.29 -1.63 MgSO4:6H2O - Kainite -1.47 -1.66 -0.19 KMgClSO4:3H2O - Kalicinite -4.79 -14.85 -10.06 KHCO3 - Kieserite -1.40 -1.52 -0.12 MgSO4:H2O - Labile_S -0.85 -6.52 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.09 -1.98 -0.89 MgSO4:4H2O - Leonite -1.78 -5.76 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.33 -5.50 -7.83 MgCO3 - Mirabilite -1.28 -2.49 -1.21 Na2SO4:10H2O - Misenite -57.29 -68.09 -10.81 K8H6(SO4)7 - Nahcolite -2.70 -13.45 -10.74 NaHCO3 - Natron -5.80 -6.62 -0.82 Na2CO3:10H2O - Nesquehonite -0.79 -5.96 -5.17 MgCO3:3H2O - Pentahydrite -0.85 -2.13 -1.28 MgSO4:5H2O - Pirssonite -4.58 -13.81 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.26 -14.00 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.73 -6.06 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.73 0.17 0.90 KCl - Syngenite -0.76 -8.20 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.62 -0.97 -0.35 Na2SO4 - Trona -7.47 -18.85 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.78 -2.35 -1.57 MgSO4:6H2O + Huntite 5.70 15.94 10.24 CaMg3(CO3)4 + Kainite -1.51 -1.70 -0.19 KMgClSO4:3H2O + Kalicinite -4.98 -14.92 -9.94 KHCO3 + Kieserite -1.32 -1.58 -0.27 MgSO4:H2O + Labile_S -1.04 -6.71 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.16 -2.04 -0.89 MgSO4:4H2O + Leonite -1.90 -5.88 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.20 -5.64 -7.83 MgCO3 + MgCl2_2H2O -12.07 2.48 14.56 MgCl2:2H2O + MgCl2_4H2O -4.80 2.18 6.98 MgCl2:4H2O + Mirabilite -1.35 -2.59 -1.24 Na2SO4:10H2O + Misenite -57.31 -68.11 -10.81 K8H6(SO4)7 + Nahcolite -2.79 -13.53 -10.74 NaHCO3 + Natron -5.98 -6.80 -0.82 Na2CO3:10H2O + Nesquehonite -0.93 -6.10 -5.17 MgCO3:3H2O + Pentahydrite -0.91 -2.20 -1.28 MgSO4:5H2O + Pirssonite -4.84 -14.07 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.42 -14.16 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.81 -15.00 -5.19 Ca(OH)2 + Schoenite -1.86 -6.19 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.71 0.19 0.90 KCl + Syngenite -1.85 -8.28 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.76 -1.06 -0.30 Na2SO4 + Trona -7.72 -19.10 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2361,53 +2436,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.05 -4.27 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.57 1.88 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.807e-07 -Calcite 0.00 -8.41 -8.41 3.759e-04 3.713e-04 -4.635e-06 -Carnallite -2.24 2.09 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.51 -2.39 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.25 -5.25 2.985e-03 2.933e-03 -5.213e-05 -Gypsum 0.00 -4.58 -4.58 2.400e-03 2.467e-03 6.681e-05 -Halite 0.00 1.57 1.57 2.021e-01 2.074e-01 5.291e-03 -Hexahydrite -0.60 -2.23 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.33 -1.46 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.11 -13.85 -13.74 0.000e+00 0 0.000e+00 +Anhydrite -0.04 -4.29 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.66 1.93 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.284e-07 +Calcite 0.00 -8.50 -8.50 3.434e-04 3.397e-04 -3.732e-06 +Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.565e-03 4.521e-03 -4.301e-05 +Gypsum 0.00 -4.60 -4.60 8.218e-04 8.816e-04 5.975e-05 +Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.273e-03 +Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.24 -1.51 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.149e-02 4.401e-04 - C 4.284e-03 5.987e-05 - Ca 5.031e-03 7.030e-05 - Cl 6.132e+00 8.569e-02 - K 3.549e-01 4.960e-03 - Mg 2.009e+00 2.807e-02 - Na 2.944e+00 4.114e-02 - S 4.965e-01 6.938e-03 + Br 3.137e-02 4.401e-04 + C 3.157e-03 4.430e-05 + Ca 7.017e-03 9.845e-05 + Cl 6.271e+00 8.799e-02 + K 3.535e-01 4.960e-03 + Mg 2.001e+00 2.807e-02 + Na 2.870e+00 4.027e-02 + S 3.810e-01 5.346e-03 ----------------------------Description of solution---------------------------- - pH = 7.412 Charge balance + pH = 7.326 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 549090 - Density (g/cm³) = 1.24549 - Volume (L) = 0.01569 - Activity of water = 0.700 - Ionic strength = 9.745e+00 - Mass of water (kg) = 1.397e-02 - Total alkalinity (eq/kg) = 8.794e-03 - Total CO2 (mol/kg) = 4.284e-03 + Specific Conductance (µS/cm, 25°C) = 547989 + Density (g/cm³) = 1.23954 + Volume (L) = 0.01574 + Activity of water = 0.697 + Ionic strength = 9.535e+00 + Mass of water (kg) = 1.403e-02 + Total alkalinity (eq/kg) = 6.608e-03 + Total CO2 (mol/kg) = 3.157e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.11 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.17 Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.65597 + Osmotic coefficient = 1.68163 Density of water = 0.99704 - Total H = 1.551371e+00 - Total O = 8.036205e-01 + Total H = 1.557618e+00 + Total O = 8.003295e-01 ----------------------------Distribution of species---------------------------- @@ -2415,76 +2490,81 @@ Polyhalite -0.11 -13.85 -13.74 0.000e+00 0 0.000e+00 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.628e-06 1.829e-07 -5.580 -6.738 -1.157 9.43 - H+ 2.679e-09 3.871e-08 -8.572 -7.412 1.160 0.00 - H2O 5.551e+01 6.996e-01 1.744 -0.155 0.000 18.07 -Br 3.149e-02 - Br- 3.149e-02 3.734e-02 -1.502 -1.428 0.074 26.32 -C(4) 4.284e-03 - MgCO3 3.106e-03 3.106e-03 -2.508 -2.508 0.000 -17.09 - HCO3- 8.971e-04 9.000e-05 -3.047 -4.046 -0.999 43.77 - CO3-2 2.789e-04 1.065e-07 -3.555 -6.973 -3.418 13.40 - CO2 3.023e-06 1.093e-05 -5.520 -4.961 0.558 29.09 -Ca 5.031e-03 - Ca+2 5.031e-03 3.686e-02 -2.298 -1.433 0.865 -12.86 -Cl 6.132e+00 - Cl- 6.132e+00 4.355e+00 0.788 0.639 -0.149 20.57 -K 3.549e-01 - K+ 3.549e-01 3.708e-01 -0.450 -0.431 0.019 13.75 -Mg 2.009e+00 - Mg+2 2.004e+00 3.443e+01 0.302 1.537 1.235 -16.17 - MgCO3 3.106e-03 3.106e-03 -2.508 -2.508 0.000 -17.09 - MgOH+ 1.126e-03 9.659e-04 -2.949 -3.015 -0.067 (0) -Na 2.944e+00 - Na+ 2.944e+00 8.532e+00 0.469 0.931 0.462 1.98 -S(6) 4.965e-01 - SO4-2 4.965e-01 1.456e-03 -0.304 -2.837 -2.533 29.58 - HSO4- 7.104e-09 5.369e-09 -8.148 -8.270 -0.122 42.35 + OH- 2.189e-06 1.493e-07 -5.660 -6.826 -1.166 9.17 + H+ 3.153e-09 4.724e-08 -8.501 -7.326 1.176 0.00 + H2O 5.551e+01 6.970e-01 1.744 -0.157 0.000 18.07 +Br 3.137e-02 + Br- 3.137e-02 3.678e-02 -1.504 -1.434 0.069 26.31 +C(4) 3.157e-03 + MgCO3 2.295e-03 2.295e-03 -2.639 -2.639 0.000 -17.09 + HCO3- 6.647e-04 7.347e-05 -3.177 -4.134 -0.957 43.39 + CO3-2 1.944e-04 7.121e-08 -3.711 -7.147 -3.436 13.15 + CO2 3.124e-06 1.093e-05 -5.505 -4.961 0.544 29.09 +Ca 7.017e-03 + Ca+2 7.017e-03 4.426e-02 -2.154 -1.354 0.800 -12.93 +Cl 6.271e+00 + Cl- 6.271e+00 4.433e+00 0.797 0.647 -0.151 20.54 +K 3.535e-01 + K+ 3.535e-01 3.865e-01 -0.452 -0.413 0.039 13.66 +Mg 2.001e+00 + Mg+2 1.997e+00 3.803e+01 0.300 1.580 1.280 -16.26 + MgCO3 2.295e-03 2.295e-03 -2.639 -2.639 0.000 -17.09 + MgOH+ 9.620e-04 8.711e-04 -3.017 -3.060 -0.043 (0) +Na 2.870e+00 + Na+ 2.870e+00 8.607e+00 0.458 0.935 0.477 1.95 +S(6) 3.810e-01 + SO4-2 3.810e-01 1.167e-03 -0.419 -2.933 -2.514 29.42 + HSO4- 6.866e-09 5.251e-09 -8.163 -8.280 -0.116 42.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.05 -4.27 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.92 -3.70 -1.78 K2SO4 - Bischofite -2.57 1.88 4.46 MgCl2:6H2O - Bloedite -0.55 -2.90 -2.35 Na2Mg(SO4)2:4H2O - Brucite -1.06 -11.94 -10.88 Mg(OH)2 - Burkeite -6.29 -7.06 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.24 2.09 4.33 KMgCl3:6H2O + Anhydrite -0.04 -4.29 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.88 -3.76 -1.88 K2SO4 + Artinite 0.56 20.22 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.66 1.93 4.59 MgCl2:6H2O + Bloedite -0.70 -3.04 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.19 -12.07 -10.88 Mg(OH)2 + Burkeite -6.63 -7.40 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.26 2.17 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.24 -13.84 -17.08 CaMg(CO3)2 - Epsomite -0.51 -2.39 -1.88 MgSO4:7H2O - Gaylussite -4.87 -14.29 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.23 -6.04 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 3.01 -14.07 -17.08 CaMg(CO3)2 + Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O + Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.60 -2.23 -1.63 MgSO4:6H2O - Kainite -1.36 -1.56 -0.19 KMgClSO4:3H2O - Kalicinite -4.76 -14.82 -10.06 KHCO3 - Kieserite -1.33 -1.46 -0.12 MgSO4:H2O - Labile_S -0.86 -6.53 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -1.03 -1.92 -0.89 MgSO4:4H2O - Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.40 -5.44 -7.83 MgCO3 - Mirabilite -1.31 -2.53 -1.21 Na2SO4:10H2O - Misenite -56.97 -67.78 -10.81 K8H6(SO4)7 - Nahcolite -2.71 -13.45 -10.74 NaHCO3 - Natron -5.84 -6.66 -0.82 Na2CO3:10H2O - Nesquehonite -0.73 -5.90 -5.17 MgCO3:3H2O - Pentahydrite -0.79 -2.08 -1.28 MgSO4:5H2O - Pirssonite -4.59 -13.83 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite -0.11 -13.85 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.69 0.21 0.90 KCl - Syngenite -0.68 -8.12 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.62 -0.97 -0.35 Na2SO4 - Trona -7.49 -18.88 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.73 -2.29 -1.57 MgSO4:6H2O + Huntite 5.91 16.15 10.24 CaMg3(CO3)4 + Kainite -1.40 -1.59 -0.19 KMgClSO4:3H2O + Kalicinite -4.95 -14.89 -9.94 KHCO3 + Kieserite -1.24 -1.51 -0.27 MgSO4:H2O + Labile_S -1.06 -6.73 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.09 -1.98 -0.89 MgSO4:4H2O + Leonite -1.76 -5.74 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.27 -5.57 -7.83 MgCO3 + MgCl2_2H2O -12.00 2.56 14.56 MgCl2:2H2O + MgCl2_4H2O -4.73 2.25 6.98 MgCl2:4H2O + Mirabilite -1.39 -2.63 -1.24 Na2SO4:10H2O + Misenite -56.98 -67.79 -10.81 K8H6(SO4)7 + Nahcolite -2.80 -13.54 -10.74 NaHCO3 + Natron -6.02 -6.85 -0.82 Na2CO3:10H2O + Nesquehonite -0.87 -6.04 -5.17 MgCO3:3H2O + Pentahydrite -0.85 -2.14 -1.28 MgSO4:5H2O + Pirssonite -4.86 -14.09 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.26 -14.00 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.72 -6.05 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.67 0.23 0.90 KCl + Syngenite -1.77 -8.20 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.76 -1.06 -0.30 Na2SO4 + Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2514,53 +2594,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.04 -4.26 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.51 1.95 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.686e-07 -Calcite 0.00 -8.41 -8.41 3.713e-04 3.664e-04 -4.913e-06 -Carnallite -2.16 2.17 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.45 -2.33 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 2.933e-03 2.610e-03 -3.225e-04 -Gypsum 0.00 -4.58 -4.58 2.467e-03 2.497e-03 3.042e-05 -Halite 0.00 1.57 1.57 2.074e-01 2.128e-01 5.488e-03 -Hexahydrite -0.54 -2.17 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.26 -1.38 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.531e-04 1.531e-04 +Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.023e-07 +Calcite 0.00 -8.50 -8.50 3.397e-04 3.348e-04 -4.890e-06 +Carnallite -2.14 2.29 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.521e-03 4.442e-03 -7.969e-05 +Gypsum 0.00 -4.60 -4.60 8.816e-04 9.789e-04 9.728e-05 +Halite 0.00 1.58 1.58 2.051e-01 2.103e-01 5.263e-03 +Hexahydrite -0.66 -2.23 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.16 -1.43 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.07 -13.82 -13.74 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.368e-02 4.401e-04 - C 4.922e-03 6.432e-05 - Ca 4.674e-03 6.107e-05 - Cl 6.138e+00 8.020e-02 - K 3.561e-01 4.654e-03 - Mg 2.136e+00 2.792e-02 - Na 2.778e+00 3.630e-02 - S 5.312e-01 6.941e-03 + Br 3.353e-02 4.401e-04 + C 3.709e-03 4.869e-05 + Ca 6.533e-03 8.575e-05 + Cl 6.302e+00 8.273e-02 + K 3.779e-01 4.960e-03 + Mg 2.138e+00 2.807e-02 + Na 2.679e+00 3.516e-02 + S 4.120e-01 5.408e-03 ----------------------------Description of solution---------------------------- - pH = 7.413 Charge balance + pH = 7.327 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 557786 - Density (g/cm³) = 1.24881 - Volume (L) = 0.01467 - Activity of water = 0.695 - Ionic strength = 9.989e+00 - Mass of water (kg) = 1.307e-02 - Total alkalinity (eq/kg) = 1.016e-02 - Total CO2 (mol/kg) = 4.922e-03 + Specific Conductance (µS/cm, 25°C) = 559271 + Density (g/cm³) = 1.24324 + Volume (L) = 0.01472 + Activity of water = 0.691 + Ionic strength = 9.804e+00 + Mass of water (kg) = 1.313e-02 + Total alkalinity (eq/kg) = 7.808e-03 + Total CO2 (mol/kg) = 3.709e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 - Iterations = 8 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.23 + Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.68679 + Osmotic coefficient = 1.71605 Density of water = 0.99704 - Total H = 1.450637e+00 - Total O = 7.532758e-01 + Total H = 1.457229e+00 + Total O = 7.503970e-01 ----------------------------Distribution of species---------------------------- @@ -2568,76 +2648,81 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 1.531e-04 1.531e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.881e-06 1.819e-07 -5.540 -6.740 -1.200 9.73 - H+ 2.523e-09 3.866e-08 -8.598 -7.413 1.185 0.00 - H2O 5.551e+01 6.949e-01 1.744 -0.158 0.000 18.07 -Br 3.368e-02 - Br- 3.368e-02 4.086e-02 -1.473 -1.389 0.084 26.32 -C(4) 4.922e-03 - MgCO3 3.630e-03 3.630e-03 -2.440 -2.440 0.000 -17.09 - HCO3- 9.538e-04 8.949e-05 -3.021 -4.048 -1.028 44.21 - CO3-2 3.349e-04 1.060e-07 -3.475 -6.975 -3.500 13.68 - CO2 2.949e-06 1.093e-05 -5.530 -4.961 0.569 29.09 -Ca 4.674e-03 - Ca+2 4.674e-03 3.703e-02 -2.330 -1.431 0.899 -12.77 -Cl 6.138e+00 - Cl- 6.138e+00 4.404e+00 0.788 0.644 -0.144 20.59 -K 3.561e-01 - K+ 3.561e-01 3.802e-01 -0.448 -0.420 0.028 13.85 -Mg 2.136e+00 - Mg+2 2.132e+00 4.043e+01 0.329 1.607 1.278 -16.06 - MgCO3 3.630e-03 3.630e-03 -2.440 -2.440 0.000 -17.09 - MgOH+ 1.270e-03 1.128e-03 -2.896 -2.948 -0.051 (0) -Na 2.778e+00 - Na+ 2.778e+00 8.436e+00 0.444 0.926 0.482 2.03 -S(6) 5.312e-01 - SO4-2 5.312e-01 1.469e-03 -0.275 -2.833 -2.558 29.77 - HSO4- 6.841e-09 5.412e-09 -8.165 -8.267 -0.102 42.37 + OH- 2.417e-06 1.487e-07 -5.617 -6.828 -1.211 9.50 + H+ 2.931e-09 4.705e-08 -8.533 -7.327 1.206 0.00 + H2O 5.551e+01 6.911e-01 1.744 -0.160 0.000 18.07 +Br 3.353e-02 + Br- 3.353e-02 4.032e-02 -1.475 -1.394 0.080 26.32 +C(4) 3.709e-03 + MgCO3 2.754e-03 2.754e-03 -2.560 -2.560 0.000 -17.09 + HCO3- 7.148e-04 7.313e-05 -3.146 -4.136 -0.990 43.88 + CO3-2 2.370e-04 7.117e-08 -3.625 -7.148 -3.523 13.47 + CO2 3.045e-06 1.093e-05 -5.516 -4.961 0.555 29.09 +Ca 6.533e-03 + Ca+2 6.533e-03 4.429e-02 -2.185 -1.354 0.831 -12.83 +Cl 6.302e+00 + Cl- 6.302e+00 4.508e+00 0.800 0.654 -0.146 20.57 +K 3.779e-01 + K+ 3.779e-01 4.234e-01 -0.423 -0.373 0.049 13.77 +Mg 2.138e+00 + Mg+2 2.135e+00 4.567e+01 0.329 1.660 1.330 -16.14 + MgCO3 2.754e-03 2.754e-03 -2.560 -2.560 0.000 -17.09 + MgOH+ 1.108e-03 1.041e-03 -2.955 -2.982 -0.027 (0) +Na 2.679e+00 + Na+ 2.679e+00 8.465e+00 0.428 0.928 0.500 2.00 +S(6) 4.120e-01 + SO4-2 4.120e-01 1.186e-03 -0.385 -2.926 -2.541 29.62 + HSO4- 6.618e-09 5.316e-09 -8.179 -8.274 -0.095 42.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.04 -4.26 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.90 -3.67 -1.78 K2SO4 - Bischofite -2.51 1.95 4.46 MgCl2:6H2O - Bloedite -0.49 -2.84 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.99 -11.87 -10.88 Mg(OH)2 - Burkeite -6.31 -7.08 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.16 2.17 4.33 KMgCl3:6H2O + Anhydrite -0.03 -4.28 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.79 -3.67 -1.88 K2SO4 + Artinite 0.70 20.36 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.59 2.00 4.59 MgCl2:6H2O + Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.12 -12.00 -10.88 Mg(OH)2 + Burkeite -6.66 -7.43 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.14 2.29 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.31 -13.77 -17.08 CaMg(CO3)2 - Epsomite -0.45 -2.33 -1.88 MgSO4:7H2O - Gaylussite -4.90 -14.32 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.20 -6.00 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 3.09 -13.99 -17.08 CaMg(CO3)2 + Epsomite -0.54 -2.39 -1.85 MgSO4:7H2O + Gaylussite -5.18 -14.60 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.24 -6.04 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.14 -25.23 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.54 -2.17 -1.63 MgSO4:6H2O - Kainite -1.28 -1.48 -0.19 KMgClSO4:3H2O - Kalicinite -4.75 -14.81 -10.06 KHCO3 - Kieserite -1.26 -1.38 -0.12 MgSO4:H2O - Labile_S -0.87 -6.54 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.97 -1.86 -0.89 MgSO4:4H2O - Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.47 -5.37 -7.83 MgCO3 - Mirabilite -1.35 -2.56 -1.21 Na2SO4:10H2O - Misenite -56.86 -67.67 -10.81 K8H6(SO4)7 - Nahcolite -2.72 -13.46 -10.74 NaHCO3 - Natron -5.88 -6.70 -0.82 Na2CO3:10H2O - Nesquehonite -0.68 -5.84 -5.17 MgCO3:3H2O - Pentahydrite -0.73 -2.02 -1.28 MgSO4:5H2O - Pirssonite -4.61 -13.84 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.52 -5.85 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.68 0.22 0.90 KCl - Syngenite -0.65 -8.10 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.63 -0.98 -0.35 Na2SO4 - Trona -7.52 -18.90 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.66 -2.23 -1.57 MgSO4:6H2O + Huntite 6.15 16.39 10.24 CaMg3(CO3)4 + Kainite -1.27 -1.47 -0.19 KMgClSO4:3H2O + Kalicinite -4.91 -14.85 -9.94 KHCO3 + Kieserite -1.16 -1.43 -0.27 MgSO4:H2O + Labile_S -1.07 -6.74 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -1.02 -1.91 -0.89 MgSO4:4H2O + Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.35 -5.49 -7.83 MgCO3 + MgCl2_2H2O -11.91 2.65 14.56 MgCl2:2H2O + MgCl2_4H2O -4.65 2.33 6.98 MgCl2:4H2O + Mirabilite -1.44 -2.68 -1.24 Na2SO4:10H2O + Misenite -56.63 -67.43 -10.81 K8H6(SO4)7 + Nahcolite -2.81 -13.55 -10.74 NaHCO3 + Natron -6.07 -6.90 -0.82 Na2CO3:10H2O + Nesquehonite -0.80 -5.97 -5.17 MgCO3:3H2O + Pentahydrite -0.78 -2.07 -1.28 MgSO4:5H2O + Pirssonite -4.88 -14.11 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.07 -13.82 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.62 0.28 0.90 KCl + Syngenite -1.68 -8.11 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.77 -1.07 -0.30 Na2SO4 + Trona -7.78 -19.16 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2667,53 +2752,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.26 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.45 2.01 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.025e-07 -Calcite 0.00 -8.41 -8.41 3.664e-04 3.618e-04 -4.523e-06 -Carnallite -2.14 2.19 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.40 -2.28 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.24 -5.25 2.610e-03 1.902e-03 -7.086e-04 -Gypsum 0.00 -4.58 -4.58 2.497e-03 2.438e-03 -5.928e-05 -Halite 0.00 1.57 1.57 2.128e-01 2.186e-01 5.791e-03 -Hexahydrite -0.49 -2.12 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.19 -1.32 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.531e-04 5.434e-04 3.903e-04 +Anhydrite -0.02 -4.27 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.52 2.07 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.306e-07 +Calcite 0.00 -8.50 -8.50 3.348e-04 3.301e-04 -4.654e-06 +Carnallite -2.07 2.35 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.48 -2.33 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 4.442e-03 3.881e-03 -5.609e-04 +Gypsum 0.00 -4.60 -4.60 9.789e-04 1.003e-03 2.426e-05 +Halite 0.00 1.58 1.58 2.103e-01 2.160e-01 5.650e-03 +Hexahydrite -0.60 -2.17 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.08 -1.35 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.00 -13.74 -13.74 0.000e+00 2.764e-04 2.764e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.621e-02 4.401e-04 - C 5.631e-03 6.844e-05 - Ca 4.353e-03 5.291e-05 - Cl 6.122e+00 7.441e-02 - K 3.187e-01 3.873e-03 - Mg 2.265e+00 2.753e-02 - Na 2.627e+00 3.192e-02 - S 5.641e-01 6.856e-03 + Br 3.603e-02 4.401e-04 + C 4.332e-03 5.291e-05 + Ca 6.073e-03 7.418e-05 + Cl 6.310e+00 7.708e-02 + K 3.608e-01 4.407e-03 + Mg 2.275e+00 2.779e-02 + Na 2.508e+00 3.063e-02 + S 4.421e-01 5.400e-03 ----------------------------Description of solution---------------------------- - pH = 7.412 Charge balance + pH = 7.328 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 563765 - Density (g/cm³) = 1.25148 - Volume (L) = 0.01362 - Activity of water = 0.691 - Ionic strength = 1.021e+01 - Mass of water (kg) = 1.215e-02 - Total alkalinity (eq/kg) = 1.166e-02 - Total CO2 (mol/kg) = 5.631e-03 + Specific Conductance (µS/cm, 25°C) = 567771 + Density (g/cm³) = 1.24628 + Volume (L) = 0.01369 + Activity of water = 0.686 + Ionic strength = 1.005e+01 + Mass of water (kg) = 1.221e-02 + Total alkalinity (eq/kg) = 9.153e-03 + Total CO2 (mol/kg) = 4.332e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.26 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.31 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.72088 + Osmotic coefficient = 1.75345 Density of water = 0.99704 - Total H = 1.349313e+00 - Total O = 7.022879e-01 + Total H = 1.356026e+00 + Total O = 6.997759e-01 ----------------------------Distribution of species---------------------------- @@ -2721,76 +2806,81 @@ Polyhalite 0.00 -13.74 -13.74 1.531e-04 5.434e-04 3.903e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.173e-06 1.804e-07 -5.499 -6.744 -1.245 10.00 - H+ 2.395e-09 3.875e-08 -8.621 -7.412 1.209 0.00 - H2O 5.551e+01 6.907e-01 1.744 -0.161 0.000 18.07 -Br 3.621e-02 - Br- 3.621e-02 4.484e-02 -1.441 -1.348 0.093 26.33 -C(4) 5.631e-03 - MgCO3 4.212e-03 4.212e-03 -2.376 -2.376 0.000 -17.09 - HCO3- 1.011e-03 8.874e-05 -2.995 -4.052 -1.056 44.61 - CO3-2 4.053e-04 1.048e-07 -3.392 -6.979 -3.587 13.94 - CO2 2.881e-06 1.093e-05 -5.540 -4.961 0.579 29.09 -Ca 4.353e-03 - Ca+2 4.353e-03 3.743e-02 -2.361 -1.427 0.934 -12.68 -Cl 6.122e+00 - Cl- 6.122e+00 4.435e+00 0.787 0.647 -0.140 20.61 -K 3.187e-01 - K+ 3.187e-01 3.484e-01 -0.497 -0.458 0.039 13.95 -Mg 2.265e+00 - Mg+2 2.259e+00 4.741e+01 0.354 1.676 1.322 -15.97 - MgCO3 4.212e-03 4.212e-03 -2.376 -2.376 0.000 -17.09 - MgOH+ 1.416e-03 1.312e-03 -2.849 -2.882 -0.033 (0) -Na 2.627e+00 - Na+ 2.627e+00 8.378e+00 0.419 0.923 0.504 2.07 -S(6) 5.641e-01 - SO4-2 5.641e-01 1.471e-03 -0.249 -2.832 -2.584 29.93 - HSO4- 6.549e-09 5.432e-09 -8.184 -8.265 -0.081 42.38 + OH- 2.676e-06 1.476e-07 -5.572 -6.831 -1.259 9.80 + H+ 2.745e-09 4.704e-08 -8.561 -7.328 1.234 0.00 + H2O 5.551e+01 6.858e-01 1.744 -0.164 0.000 18.07 +Br 3.603e-02 + Br- 3.603e-02 4.433e-02 -1.443 -1.353 0.090 26.32 +C(4) 4.332e-03 + MgCO3 3.271e-03 3.271e-03 -2.485 -2.485 0.000 -17.09 + HCO3- 7.669e-04 7.259e-05 -3.115 -4.139 -1.024 44.32 + CO3-2 2.905e-04 7.066e-08 -3.537 -7.151 -3.614 13.75 + CO2 2.971e-06 1.093e-05 -5.527 -4.961 0.566 29.09 +Ca 6.073e-03 + Ca+2 6.073e-03 4.461e-02 -2.217 -1.351 0.866 -12.74 +Cl 6.310e+00 + Cl- 6.310e+00 4.561e+00 0.800 0.659 -0.141 20.60 +K 3.608e-01 + K+ 3.608e-01 4.153e-01 -0.443 -0.382 0.061 13.88 +Mg 2.275e+00 + Mg+2 2.271e+00 5.463e+01 0.356 1.737 1.381 -16.04 + MgCO3 3.271e-03 3.271e-03 -2.485 -2.485 0.000 -17.09 + MgOH+ 1.260e-03 1.236e-03 -2.900 -2.908 -0.008 (0) +Na 2.508e+00 + Na+ 2.508e+00 8.366e+00 0.399 0.923 0.523 2.04 +S(6) 4.421e-01 + SO4-2 4.421e-01 1.196e-03 -0.354 -2.922 -2.568 29.81 + HSO4- 6.346e-09 5.359e-09 -8.198 -8.271 -0.073 42.37 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.03 -4.26 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -1.97 -3.75 -1.78 K2SO4 - Bischofite -2.45 2.01 4.46 MgCl2:6H2O - Bloedite -0.44 -2.79 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.93 -11.81 -10.88 Mg(OH)2 - Burkeite -6.33 -7.11 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.14 2.19 4.33 KMgCl3:6H2O + Anhydrite -0.02 -4.27 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.81 -3.69 -1.88 K2SO4 + Artinite 0.84 20.50 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.52 2.07 4.59 MgCl2:6H2O + Bloedite -0.57 -2.92 -2.35 Na2Mg(SO4)2:4H2O + Brucite -1.04 -11.92 -10.88 Mg(OH)2 + Burkeite -6.69 -7.46 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.07 2.35 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.37 -13.71 -17.08 CaMg(CO3)2 - Epsomite -0.40 -2.28 -1.88 MgSO4:7H2O - Gaylussite -4.92 -14.34 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.31 -6.12 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.66 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.49 -2.12 -1.63 MgSO4:6H2O - Kainite -1.26 -1.45 -0.19 KMgClSO4:3H2O - Kalicinite -4.79 -14.85 -10.06 KHCO3 - Kieserite -1.19 -1.32 -0.12 MgSO4:H2O - Labile_S -0.88 -6.55 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.91 -1.80 -0.89 MgSO4:4H2O - Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.53 -5.30 -7.83 MgCO3 - Mirabilite -1.38 -2.59 -1.21 Na2SO4:10H2O - Misenite -57.15 -67.96 -10.81 K8H6(SO4)7 - Nahcolite -2.73 -13.47 -10.74 NaHCO3 - Natron -5.92 -6.74 -0.82 Na2CO3:10H2O - Nesquehonite -0.62 -5.79 -5.17 MgCO3:3H2O - Pentahydrite -0.68 -1.96 -1.28 MgSO4:5H2O - Pirssonite -4.63 -13.86 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.72 -14.91 -5.19 Ca(OH)2 - Schoenite -1.54 -5.87 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.71 0.19 0.90 KCl - Syngenite -0.72 -8.17 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.64 -0.99 -0.35 Na2SO4 - Trona -7.54 -18.92 -11.38 Na3H(CO3)2:2H2O + Dolomite 3.17 -13.91 -17.08 CaMg(CO3)2 + Epsomite -0.48 -2.33 -1.85 MgSO4:7H2O + Gaylussite -5.21 -14.63 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.26 -6.07 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.15 -25.21 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.67 -0.16 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.60 -2.17 -1.57 MgSO4:6H2O + Huntite 6.37 16.62 10.24 CaMg3(CO3)4 + Kainite -1.21 -1.40 -0.19 KMgClSO4:3H2O + Kalicinite -4.92 -14.86 -9.94 KHCO3 + Kieserite -1.08 -1.35 -0.27 MgSO4:H2O + Labile_S -1.08 -6.76 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.95 -1.84 -0.89 MgSO4:4H2O + Leonite -1.55 -5.53 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.42 -5.41 -7.83 MgCO3 + MgCl2_2H2O -11.83 2.73 14.56 MgCl2:2H2O + MgCl2_4H2O -4.58 2.40 6.98 MgCl2:4H2O + Mirabilite -1.48 -2.72 -1.24 Na2SO4:10H2O + Misenite -56.67 -67.47 -10.81 K8H6(SO4)7 + Nahcolite -2.81 -13.56 -10.74 NaHCO3 + Natron -6.12 -6.94 -0.82 Na2CO3:10H2O + Nesquehonite -0.74 -5.90 -5.17 MgCO3:3H2O + Pentahydrite -0.72 -2.00 -1.28 MgSO4:5H2O + Pirssonite -4.90 -14.13 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.82 -15.01 -5.19 Ca(OH)2 + Schoenite -1.53 -5.85 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.62 0.28 0.90 KCl + Syngenite -1.69 -8.12 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.78 -1.08 -0.30 Na2SO4 + Trona -7.81 -19.19 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2820,53 +2910,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.25 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.38 2.07 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.732e-07 -Calcite 0.00 -8.41 -8.41 3.618e-04 3.555e-04 -6.328e-06 -Carnallite -2.11 2.22 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.34 -2.22 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.24 -5.25 1.902e-03 1.189e-03 -7.123e-04 -Gypsum 0.00 -4.58 -4.58 2.438e-03 2.428e-03 -9.561e-06 -Halite 0.00 1.57 1.57 2.186e-01 2.244e-01 5.772e-03 -Hexahydrite -0.42 -2.06 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.11 -1.24 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 5.434e-04 9.115e-04 3.681e-04 +Anhydrite -0.01 -4.27 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.45 2.14 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.126e-07 +Calcite 0.00 -8.50 -8.50 3.301e-04 3.250e-04 -5.120e-06 +Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 3.881e-03 3.050e-03 -8.308e-04 +Gypsum 0.00 -4.60 -4.60 1.003e-03 9.977e-04 -5.441e-06 +Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.862e-03 +Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00 +Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 2.764e-04 7.026e-04 4.261e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 3.915e-02 4.401e-04 - C 6.609e-03 7.429e-05 - Ca 3.992e-03 4.487e-05 - Cl 6.106e+00 6.864e-02 - K 2.791e-01 3.137e-03 - Mg 2.416e+00 2.716e-02 - Na 2.453e+00 2.758e-02 - S 6.065e-01 6.818e-03 + Br 3.895e-02 4.401e-04 + C 5.099e-03 5.762e-05 + Ca 5.605e-03 6.334e-05 + Cl 6.303e+00 7.122e-02 + K 3.146e-01 3.555e-03 + Mg 2.422e+00 2.737e-02 + Na 2.339e+00 2.643e-02 + S 4.746e-01 5.363e-03 ----------------------------Description of solution---------------------------- - pH = 7.411 Charge balance + pH = 7.327 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 571889 - Density (g/cm³) = 1.25498 - Volume (L) = 0.01258 - Activity of water = 0.685 - Ionic strength = 1.048e+01 - Mass of water (kg) = 1.124e-02 - Total alkalinity (eq/kg) = 1.374e-02 - Total CO2 (mol/kg) = 6.609e-03 + Specific Conductance (µS/cm, 25°C) = 575196 + Density (g/cm³) = 1.24919 + Volume (L) = 0.01264 + Activity of water = 0.680 + Ionic strength = 1.029e+01 + Mass of water (kg) = 1.130e-02 + Total alkalinity (eq/kg) = 1.080e-02 + Total CO2 (mol/kg) = 5.099e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.34 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 Iterations = 9 Gamma iterations = 3 - Osmotic coefficient = 1.76187 + Osmotic coefficient = 1.79633 Density of water = 0.99704 - Total H = 1.247879e+00 - Total O = 6.514357e-01 + Total H = 1.254344e+00 + Total O = 6.487996e-01 ----------------------------Distribution of species---------------------------- @@ -2874,76 +2964,81 @@ Polyhalite 0.00 -13.74 -13.74 5.434e-04 9.115e-04 3.681e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.547e-06 1.785e-07 -5.450 -6.748 -1.298 10.34 - H+ 2.246e-09 3.886e-08 -8.649 -7.411 1.238 0.00 - H2O 5.551e+01 6.853e-01 1.744 -0.164 0.000 18.07 -Br 3.915e-02 - Br- 3.915e-02 4.968e-02 -1.407 -1.304 0.103 26.33 -C(4) 6.609e-03 - MgCO3 5.015e-03 5.015e-03 -2.300 -2.300 0.000 -17.09 - HCO3- 1.086e-03 8.781e-05 -2.964 -4.056 -1.092 45.10 - CO3-2 5.052e-04 1.035e-07 -3.297 -6.985 -3.689 14.25 - CO2 2.797e-06 1.093e-05 -5.553 -4.961 0.592 29.09 -Ca 3.992e-03 - Ca+2 3.992e-03 3.793e-02 -2.399 -1.421 0.978 -12.58 -Cl 6.106e+00 - Cl- 6.106e+00 4.475e+00 0.786 0.651 -0.135 20.64 -K 2.791e-01 - K+ 2.791e-01 3.140e-01 -0.554 -0.503 0.051 14.06 -Mg 2.416e+00 - Mg+2 2.410e+00 5.720e+01 0.382 1.757 1.375 -15.86 - MgCO3 5.015e-03 5.015e-03 -2.300 -2.300 0.000 -17.09 - MgOH+ 1.607e-03 1.566e-03 -2.794 -2.805 -0.011 (0) -Na 2.453e+00 - Na+ 2.453e+00 8.303e+00 0.390 0.919 0.529 2.11 -S(6) 6.065e-01 - SO4-2 6.065e-01 1.475e-03 -0.217 -2.831 -2.614 30.14 - HSO4- 6.237e-09 5.460e-09 -8.205 -8.263 -0.058 42.40 + OH- 2.993e-06 1.461e-07 -5.524 -6.835 -1.312 10.11 + H+ 2.571e-09 4.715e-08 -8.590 -7.327 1.263 0.00 + H2O 5.551e+01 6.804e-01 1.744 -0.167 0.000 18.07 +Br 3.895e-02 + Br- 3.895e-02 4.901e-02 -1.409 -1.310 0.100 26.33 +C(4) 5.099e-03 + MgCO3 3.907e-03 3.907e-03 -2.408 -2.408 0.000 -17.09 + HCO3- 8.264e-04 7.185e-05 -3.083 -4.144 -1.061 44.76 + CO3-2 3.626e-04 6.978e-08 -3.441 -7.156 -3.716 14.03 + CO2 2.894e-06 1.093e-05 -5.538 -4.961 0.577 29.09 +Ca 5.605e-03 + Ca+2 5.605e-03 4.517e-02 -2.251 -1.345 0.906 -12.65 +Cl 6.303e+00 + Cl- 6.303e+00 4.605e+00 0.800 0.663 -0.136 20.62 +K 3.146e-01 + K+ 3.146e-01 3.734e-01 -0.502 -0.428 0.074 13.98 +Mg 2.422e+00 + Mg+2 2.417e+00 6.608e+01 0.383 1.820 1.437 -15.94 + MgCO3 3.907e-03 3.907e-03 -2.408 -2.408 0.000 -17.09 + MgOH+ 1.431e-03 1.480e-03 -2.844 -2.830 0.015 (0) +Na 2.339e+00 + Na+ 2.339e+00 8.286e+00 0.369 0.918 0.549 2.08 +S(6) 4.746e-01 + SO4-2 4.746e-01 1.200e-03 -0.324 -2.921 -2.597 30.00 + HSO4- 6.049e-09 5.389e-09 -8.218 -8.268 -0.050 42.39 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.03 -4.25 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.06 -3.84 -1.78 K2SO4 - Bischofite -2.38 2.07 4.46 MgCl2:6H2O - Bloedite -0.38 -2.72 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.86 -11.74 -10.88 Mg(OH)2 - Burkeite -6.36 -7.13 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.11 2.22 4.33 KMgCl3:6H2O + Anhydrite -0.01 -4.27 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.90 -3.78 -1.88 K2SO4 + Artinite 0.98 20.64 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.45 2.14 4.59 MgCl2:6H2O + Bloedite -0.51 -2.85 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.97 -11.85 -10.88 Mg(OH)2 + Burkeite -6.72 -7.49 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.05 2.38 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.45 -13.63 -17.08 CaMg(CO3)2 - Epsomite -0.34 -2.22 -1.88 MgSO4:7H2O - Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.45 -6.25 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.16 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.42 -2.06 -1.63 MgSO4:6H2O - Kainite -1.23 -1.42 -0.19 KMgClSO4:3H2O - Kalicinite -4.84 -14.90 -10.06 KHCO3 - Kieserite -1.11 -1.24 -0.12 MgSO4:H2O - Labile_S -0.89 -6.57 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.84 -1.73 -0.89 MgSO4:4H2O - Leonite -1.59 -5.57 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.61 -5.23 -7.83 MgCO3 - Mirabilite -1.42 -2.63 -1.21 Na2SO4:10H2O - Misenite -57.50 -68.31 -10.81 K8H6(SO4)7 - Nahcolite -2.73 -13.48 -10.74 NaHCO3 - Natron -5.96 -6.79 -0.82 Na2CO3:10H2O - Nesquehonite -0.55 -5.72 -5.17 MgCO3:3H2O - Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O - Pirssonite -4.65 -13.88 -9.23 Na2Ca(CO3)2:2H2O + Dolomite 3.25 -13.84 -17.08 CaMg(CO3)2 + Epsomite -0.42 -2.27 -1.85 MgSO4:7H2O + Gaylussite -5.24 -14.66 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.09 -25.27 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.67 -0.17 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O + Huntite 6.60 16.85 10.24 CaMg3(CO3)4 + Kainite -1.17 -1.37 -0.19 KMgClSO4:3H2O + Kalicinite -4.97 -14.91 -9.94 KHCO3 + Kieserite -1.00 -1.27 -0.27 MgSO4:H2O + Labile_S -1.10 -6.77 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.88 -1.77 -0.89 MgSO4:4H2O + Leonite -1.57 -5.55 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.50 -5.34 -7.83 MgCO3 + MgCl2_2H2O -11.74 2.81 14.56 MgCl2:2H2O + MgCl2_4H2O -4.50 2.48 6.98 MgCl2:4H2O + Mirabilite -1.52 -2.76 -1.24 Na2SO4:10H2O + Misenite -57.02 -67.83 -10.81 K8H6(SO4)7 + Nahcolite -2.82 -13.56 -10.74 NaHCO3 + Natron -6.17 -6.99 -0.82 Na2CO3:10H2O + Nesquehonite -0.67 -5.84 -5.17 MgCO3:3H2O + Pentahydrite -0.65 -1.94 -1.28 MgSO4:5H2O + Pirssonite -4.92 -14.16 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.75 0.15 0.90 KCl - Syngenite -0.81 -8.25 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.64 -0.99 -0.35 Na2SO4 - Trona -7.57 -18.95 -11.38 Na3H(CO3)2:2H2O + Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Schoenite -1.55 -5.88 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.67 0.24 0.90 KCl + Syngenite -1.78 -8.21 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.78 -1.08 -0.30 Na2SO4 + Trona -7.83 -19.22 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2973,53 +3068,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.02 -4.25 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.33 2.12 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.301e-07 -Calcite 0.00 -8.41 -8.41 3.555e-04 3.505e-04 -5.049e-06 -Carnallite -2.09 2.24 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.30 -2.18 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.25 -5.25 1.189e-03 7.559e-04 -4.335e-04 -Gypsum 0.00 -4.58 -4.58 2.428e-03 2.454e-03 2.616e-05 -Halite 0.00 1.57 1.57 2.244e-01 2.279e-01 3.455e-03 -Hexahydrite -0.38 -2.02 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.06 -1.18 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 9.115e-04 1.120e-03 2.086e-04 +Anhydrite -0.01 -4.26 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.40 2.19 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.007e-07 +Calcite 0.00 -8.50 -8.50 3.250e-04 3.209e-04 -4.125e-06 +Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00 +Glauberite -0.00 -5.35 -5.35 3.050e-03 2.553e-03 -4.971e-04 +Gypsum 0.00 -4.60 -4.60 9.977e-04 1.022e-03 2.423e-05 +Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.498e-03 +Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.94 -1.21 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.00 -13.74 -13.74 7.026e-04 9.442e-04 2.417e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 4.116e-02 4.401e-04 - C 7.390e-03 7.901e-05 - Ca 3.753e-03 4.013e-05 - Cl 6.097e+00 6.518e-02 - K 2.544e-01 2.720e-03 - Mg 2.521e+00 2.695e-02 - Na 2.337e+00 2.499e-02 - S 6.383e-01 6.824e-03 + Br 4.095e-02 4.401e-04 + C 5.716e-03 6.144e-05 + Ca 5.300e-03 5.697e-05 + Cl 6.300e+00 6.772e-02 + K 2.857e-01 3.071e-03 + Mg 2.524e+00 2.713e-02 + Na 2.226e+00 2.393e-02 + S 4.992e-01 5.366e-03 ----------------------------Description of solution---------------------------- - pH = 7.410 Charge balance + pH = 7.326 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 578198 - Density (g/cm³) = 1.25762 - Volume (L) = 0.01196 - Activity of water = 0.681 - Ionic strength = 1.068e+01 - Mass of water (kg) = 1.069e-02 - Total alkalinity (eq/kg) = 1.539e-02 - Total CO2 (mol/kg) = 7.390e-03 + Specific Conductance (µS/cm, 25°C) = 581058 + Density (g/cm³) = 1.25142 + Volume (L) = 0.01202 + Activity of water = 0.676 + Ionic strength = 1.047e+01 + Mass of water (kg) = 1.075e-02 + Total alkalinity (eq/kg) = 1.212e-02 + Total CO2 (mol/kg) = 5.716e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.40 - Iterations = 7 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.47 + Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.79063 + Osmotic coefficient = 1.82652 Density of water = 0.99704 - Total H = 1.186940e+00 - Total O = 6.210071e-01 + Total H = 1.193280e+00 + Total O = 6.182926e-01 ----------------------------Distribution of species---------------------------- @@ -3027,76 +3122,81 @@ Polyhalite 0.00 -13.74 -13.74 9.115e-04 1.120e-03 2.086e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.825e-06 1.771e-07 -5.417 -6.752 -1.334 10.58 - H+ 2.144e-09 3.893e-08 -8.669 -7.410 1.259 0.00 - H2O 5.551e+01 6.814e-01 1.744 -0.167 0.000 18.07 -Br 4.116e-02 - Br- 4.116e-02 5.313e-02 -1.385 -1.275 0.111 26.33 -C(4) 7.390e-03 - MgCO3 5.657e-03 5.657e-03 -2.247 -2.247 0.000 -17.09 - HCO3- 1.144e-03 8.714e-05 -2.942 -4.060 -1.118 45.45 - CO3-2 5.865e-04 1.025e-07 -3.232 -6.989 -3.758 14.47 - CO2 2.736e-06 1.093e-05 -5.563 -4.961 0.601 29.09 -Ca 3.753e-03 - Ca+2 3.753e-03 3.829e-02 -2.426 -1.417 1.009 -12.51 -Cl 6.097e+00 - Cl- 6.097e+00 4.505e+00 0.785 0.654 -0.131 20.66 -K 2.544e-01 - K+ 2.544e-01 2.919e-01 -0.595 -0.535 0.060 14.15 -Mg 2.521e+00 - Mg+2 2.513e+00 6.513e+01 0.400 1.814 1.414 -15.77 - MgCO3 5.657e-03 5.657e-03 -2.247 -2.247 0.000 -17.09 - MgOH+ 1.754e-03 1.770e-03 -2.756 -2.752 0.004 (0) -Na 2.337e+00 - Na+ 2.337e+00 8.247e+00 0.369 0.916 0.548 2.15 -S(6) 6.383e-01 - SO4-2 6.383e-01 1.478e-03 -0.195 -2.830 -2.635 30.28 - HSO4- 6.040e-09 5.482e-09 -8.219 -8.261 -0.042 42.41 + OH- 3.229e-06 1.450e-07 -5.491 -6.839 -1.348 10.33 + H+ 2.453e-09 4.722e-08 -8.610 -7.326 1.285 0.00 + H2O 5.551e+01 6.764e-01 1.744 -0.170 0.000 18.07 +Br 4.095e-02 + Br- 4.095e-02 5.232e-02 -1.388 -1.281 0.106 26.33 +C(4) 5.716e-03 + MgCO3 4.420e-03 4.420e-03 -2.355 -2.355 0.000 -17.09 + HCO3- 8.720e-04 7.132e-05 -3.059 -4.147 -1.087 45.09 + CO3-2 4.216e-04 6.916e-08 -3.375 -7.160 -3.785 14.24 + CO2 2.839e-06 1.093e-05 -5.547 -4.961 0.586 29.09 +Ca 5.300e-03 + Ca+2 5.300e-03 4.557e-02 -2.276 -1.341 0.934 -12.59 +Cl 6.300e+00 + Cl- 6.300e+00 4.639e+00 0.799 0.666 -0.133 20.64 +K 2.857e-01 + K+ 2.857e-01 3.464e-01 -0.544 -0.460 0.084 14.06 +Mg 2.524e+00 + Mg+2 2.518e+00 7.541e+01 0.401 1.877 1.476 -15.86 + MgCO3 4.420e-03 4.420e-03 -2.355 -2.355 0.000 -17.09 + MgOH+ 1.563e-03 1.677e-03 -2.806 -2.775 0.030 (0) +Na 2.226e+00 + Na+ 2.226e+00 8.225e+00 0.348 0.915 0.568 2.11 +S(6) 4.992e-01 + SO4-2 4.992e-01 1.203e-03 -0.302 -2.920 -2.618 30.13 + HSO4- 5.861e-09 5.413e-09 -8.232 -8.267 -0.035 42.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.02 -4.25 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.12 -3.90 -1.78 K2SO4 - Bischofite -2.33 2.12 4.46 MgCl2:6H2O - Bloedite -0.33 -2.68 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.81 -11.69 -10.88 Mg(OH)2 - Burkeite -6.38 -7.15 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.09 2.24 4.33 KMgCl3:6H2O + Anhydrite -0.01 -4.26 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -1.96 -3.84 -1.88 K2SO4 + Artinite 1.08 20.74 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.40 2.19 4.59 MgCl2:6H2O + Bloedite -0.46 -2.81 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.92 -11.80 -10.88 Mg(OH)2 + Burkeite -6.74 -7.51 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.03 2.40 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.50 -13.58 -17.08 CaMg(CO3)2 - Epsomite -0.30 -2.18 -1.88 MgSO4:7H2O - Gaylussite -4.98 -14.40 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.55 -6.35 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 3.30 -13.78 -17.08 CaMg(CO3)2 + Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O + Gaylussite -5.26 -14.68 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.50 -6.31 -3.80 NaK3(SO4)2 + Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.38 -2.02 -1.63 MgSO4:6H2O - Kainite -1.20 -1.40 -0.19 KMgClSO4:3H2O - Kalicinite -4.88 -14.93 -10.06 KHCO3 - Kieserite -1.06 -1.18 -0.12 MgSO4:H2O - Labile_S -0.90 -6.58 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.80 -1.68 -0.89 MgSO4:4H2O - Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.66 -5.18 -7.83 MgCO3 - Mirabilite -1.45 -2.66 -1.21 Na2SO4:10H2O - Misenite -57.74 -68.55 -10.81 K8H6(SO4)7 - Nahcolite -2.74 -13.48 -10.74 NaHCO3 - Natron -6.00 -6.82 -0.82 Na2CO3:10H2O - Nesquehonite -0.51 -5.68 -5.17 MgCO3:3H2O - Pentahydrite -0.56 -1.85 -1.28 MgSO4:5H2O - Pirssonite -4.66 -13.90 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.59 -5.92 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.78 0.12 0.90 KCl - Syngenite -0.87 -8.31 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.65 -1.00 -0.35 Na2SO4 - Trona -7.59 -18.97 -11.38 Na3H(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.49 -2.06 -1.57 MgSO4:6H2O + Huntite 6.77 17.01 10.24 CaMg3(CO3)4 + Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O + Kalicinite -5.01 -14.95 -9.94 KHCO3 + Kieserite -0.94 -1.21 -0.27 MgSO4:H2O + Labile_S -1.11 -6.78 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.83 -1.72 -0.89 MgSO4:4H2O + Leonite -1.58 -5.56 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.55 -5.28 -7.83 MgCO3 + MgCl2_2H2O -11.69 2.87 14.56 MgCl2:2H2O + MgCl2_4H2O -4.45 2.53 6.98 MgCl2:4H2O + Mirabilite -1.55 -2.79 -1.24 Na2SO4:10H2O + Misenite -57.27 -68.08 -10.81 K8H6(SO4)7 + Nahcolite -2.83 -13.57 -10.74 NaHCO3 + Natron -6.20 -7.03 -0.82 Na2CO3:10H2O + Nesquehonite -0.63 -5.79 -5.17 MgCO3:3H2O + Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O + Pirssonite -4.94 -14.17 -9.23 Na2Ca(CO3)2:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.70 0.21 0.90 KCl + Syngenite -1.84 -8.27 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.79 -1.09 -0.30 Na2SO4 + Trona -7.86 -19.24 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3126,53 +3226,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.02 -4.24 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.28 2.17 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.758e-07 -Calcite 0.00 -8.41 -8.41 3.505e-04 3.441e-04 -6.372e-06 -Carnallite -2.07 2.26 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.26 -2.14 -1.88 0.000e+00 0 0.000e+00 -Glauberite 0.00 -5.24 -5.25 7.559e-04 3.135e-04 -4.425e-04 -Gypsum 0.00 -4.58 -4.58 2.454e-03 2.512e-03 5.733e-05 -Halite 0.00 1.57 1.57 2.279e-01 2.313e-01 3.450e-03 -Hexahydrite -0.34 -1.97 -1.63 0.000e+00 0 0.000e+00 -Kieserite -1.00 -1.12 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.120e-03 1.318e-03 1.981e-04 +Anhydrite -0.00 -4.25 -4.25 0.000e+00 0 0.000e+00 +Bischofite -2.35 2.25 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 3.548e-07 +Calcite 0.00 -8.50 -8.50 3.209e-04 3.156e-04 -5.251e-06 +Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 2.553e-03 2.054e-03 -4.992e-04 +Gypsum 0.00 -4.60 -4.60 1.022e-03 1.073e-03 5.152e-05 +Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 +Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 9.442e-04 1.174e-03 2.296e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 4.340e-02 4.401e-04 - C 8.382e-03 8.501e-05 - Ca 3.498e-03 3.547e-05 - Cl 6.087e+00 6.173e-02 - K 2.291e-01 2.324e-03 - Mg 2.638e+00 2.675e-02 - Na 2.211e+00 2.242e-02 - S 6.763e-01 6.860e-03 + Br 4.316e-02 4.401e-04 + C 6.505e-03 6.634e-05 + Ca 4.974e-03 5.073e-05 + Cl 6.299e+00 6.423e-02 + K 2.562e-01 2.612e-03 + Mg 2.637e+00 2.690e-02 + Na 2.103e+00 2.144e-02 + S 5.290e-01 5.395e-03 ----------------------------Description of solution---------------------------- - pH = 7.409 Charge balance + pH = 7.325 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 585961 - Density (g/cm³) = 1.26080 - Volume (L) = 0.01133 - Activity of water = 0.677 - Ionic strength = 1.091e+01 - Mass of water (kg) = 1.014e-02 - Total alkalinity (eq/kg) = 1.748e-02 - Total CO2 (mol/kg) = 8.382e-03 + Specific Conductance (µS/cm, 25°C) = 588361 + Density (g/cm³) = 1.25414 + Volume (L) = 0.01139 + Activity of water = 0.672 + Ionic strength = 1.068e+01 + Mass of water (kg) = 1.020e-02 + Total alkalinity (eq/kg) = 1.381e-02 + Total CO2 (mol/kg) = 6.505e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.46 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.53 Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.82324 + Osmotic coefficient = 1.86083 Density of water = 0.99704 - Total H = 1.125918e+00 - Total O = 5.906557e-01 + Total H = 1.132156e+00 + Total O = 5.878596e-01 ----------------------------Distribution of species---------------------------- @@ -3180,76 +3280,81 @@ Polyhalite 0.00 -13.74 -13.74 1.120e-03 1.318e-03 1.981e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.157e-06 1.756e-07 -5.381 -6.756 -1.374 10.86 - H+ 2.032e-09 3.901e-08 -8.692 -7.409 1.283 0.00 - H2O 5.551e+01 6.767e-01 1.744 -0.170 0.000 18.07 -Br 4.340e-02 - Br- 4.340e-02 5.710e-02 -1.363 -1.243 0.119 26.34 -C(4) 8.382e-03 - MgCO3 6.472e-03 6.472e-03 -2.189 -2.189 0.000 -17.09 - HCO3- 1.216e-03 8.636e-05 -2.915 -4.064 -1.149 45.86 - CO3-2 6.910e-04 1.014e-07 -3.160 -6.994 -3.834 14.73 - CO2 2.666e-06 1.093e-05 -5.574 -4.961 0.613 29.09 -Ca 3.498e-03 - Ca+2 3.498e-03 3.872e-02 -2.456 -1.412 1.044 -12.42 -Cl 6.087e+00 - Cl- 6.087e+00 4.542e+00 0.784 0.657 -0.127 20.69 -K 2.291e-01 - K+ 2.291e-01 2.689e-01 -0.640 -0.570 0.070 14.25 -Mg 2.638e+00 - Mg+2 2.629e+00 7.536e+01 0.420 1.877 1.457 -15.68 - MgCO3 6.472e-03 6.472e-03 -2.189 -2.189 0.000 -17.09 - MgOH+ 1.932e-03 2.029e-03 -2.714 -2.693 0.021 (0) -Na 2.211e+00 - Na+ 2.211e+00 8.180e+00 0.345 0.913 0.568 2.18 -S(6) 6.763e-01 - SO4-2 6.763e-01 1.482e-03 -0.170 -2.829 -2.659 30.45 - HSO4- 5.836e-09 5.507e-09 -8.234 -8.259 -0.025 42.42 + OH- 3.511e-06 1.437e-07 -5.455 -6.842 -1.388 10.59 + H+ 2.321e-09 4.730e-08 -8.634 -7.325 1.309 0.00 + H2O 5.551e+01 6.716e-01 1.744 -0.173 0.000 18.07 +Br 4.316e-02 + Br- 4.316e-02 5.613e-02 -1.365 -1.251 0.114 26.33 +C(4) 6.505e-03 + MgCO3 5.076e-03 5.076e-03 -2.294 -2.294 0.000 -17.09 + HCO3- 9.281e-04 7.070e-05 -3.032 -4.151 -1.118 45.46 + CO3-2 4.977e-04 6.845e-08 -3.303 -7.165 -3.862 14.48 + CO2 2.774e-06 1.093e-05 -5.557 -4.961 0.595 29.09 +Ca 4.974e-03 + Ca+2 4.974e-03 4.605e-02 -2.303 -1.337 0.966 -12.51 +Cl 6.299e+00 + Cl- 6.299e+00 4.681e+00 0.799 0.670 -0.129 20.66 +K 2.562e-01 + K+ 2.562e-01 3.181e-01 -0.592 -0.497 0.094 14.15 +Mg 2.637e+00 + Mg+2 2.631e+00 8.752e+01 0.420 1.942 1.522 -15.77 + MgCO3 5.076e-03 5.076e-03 -2.294 -2.294 0.000 -17.09 + MgOH+ 1.726e-03 1.929e-03 -2.763 -2.715 0.048 (0) +Na 2.103e+00 + Na+ 2.103e+00 8.152e+00 0.323 0.911 0.588 2.15 +S(6) 5.290e-01 + SO4-2 5.290e-01 1.208e-03 -0.277 -2.918 -2.641 30.29 + HSO4- 5.667e-09 5.442e-09 -8.247 -8.264 -0.018 42.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.02 -4.24 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.19 -3.97 -1.78 K2SO4 - Bischofite -2.28 2.17 4.46 MgCl2:6H2O - Bloedite -0.29 -2.63 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.75 -11.63 -10.88 Mg(OH)2 - Burkeite -6.40 -7.18 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.07 2.26 4.33 KMgCl3:6H2O + Anhydrite -0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.03 -3.91 -1.88 K2SO4 + Artinite 1.18 20.84 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.35 2.25 4.59 MgCl2:6H2O + Bloedite -0.42 -2.76 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.86 -11.74 -10.88 Mg(OH)2 + Burkeite -6.76 -7.53 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -2.01 2.42 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.56 -13.52 -17.08 CaMg(CO3)2 - Epsomite -0.26 -2.14 -1.88 MgSO4:7H2O - Gaylussite -5.00 -14.42 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.65 -6.46 -3.80 NaK3(SO4)2 - Glauberite 0.00 -5.24 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.67 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.34 -1.97 -1.63 MgSO4:6H2O - Kainite -1.18 -1.37 -0.19 KMgClSO4:3H2O - Kalicinite -4.92 -14.97 -10.06 KHCO3 - Kieserite -1.00 -1.12 -0.12 MgSO4:H2O - Labile_S -0.92 -6.59 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.74 -1.63 -0.89 MgSO4:4H2O - Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.72 -5.12 -7.83 MgCO3 - Mirabilite -1.49 -2.70 -1.21 Na2SO4:10H2O - Misenite -58.01 -68.82 -10.81 K8H6(SO4)7 - Nahcolite -2.75 -13.49 -10.74 NaHCO3 - Natron -6.04 -6.86 -0.82 Na2CO3:10H2O - Nesquehonite -0.46 -5.63 -5.17 MgCO3:3H2O - Pentahydrite -0.52 -1.80 -1.28 MgSO4:5H2O - Pirssonite -4.68 -13.91 -9.23 Na2Ca(CO3)2:2H2O + Dolomite 3.36 -13.72 -17.08 CaMg(CO3)2 + Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O + Gaylussite -5.29 -14.71 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.68 -0.17 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.45 -2.01 -1.57 MgSO4:6H2O + Huntite 6.95 17.19 10.24 CaMg3(CO3)4 + Kainite -1.13 -1.32 -0.19 KMgClSO4:3H2O + Kalicinite -5.05 -14.99 -9.94 KHCO3 + Kieserite -0.88 -1.15 -0.27 MgSO4:H2O + Labile_S -1.12 -6.79 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.78 -1.67 -0.89 MgSO4:4H2O + Leonite -1.60 -5.58 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.61 -5.22 -7.83 MgCO3 + MgCl2_2H2O -11.62 2.94 14.56 MgCl2:2H2O + MgCl2_4H2O -4.39 2.59 6.98 MgCl2:4H2O + Mirabilite -1.58 -2.82 -1.24 Na2SO4:10H2O + Misenite -57.55 -68.36 -10.81 K8H6(SO4)7 + Nahcolite -2.84 -13.58 -10.74 NaHCO3 + Natron -6.25 -7.07 -0.82 Na2CO3:10H2O + Nesquehonite -0.57 -5.74 -5.17 MgCO3:3H2O + Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O + Pirssonite -4.96 -14.19 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.73 -14.92 -5.19 Ca(OH)2 - Schoenite -1.61 -5.94 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.81 0.09 0.90 KCl - Syngenite -0.93 -8.38 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.65 -1.00 -0.35 Na2SO4 - Trona -7.61 -19.00 -11.38 Na3H(CO3)2:2H2O + Portlandite -9.83 -15.02 -5.19 Ca(OH)2 + Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.73 0.17 0.90 KCl + Syngenite -1.91 -8.34 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.88 -19.27 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3279,53 +3384,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.01 -4.23 -4.22 0.000e+00 0 0.000e+00 -Bischofite -2.22 2.24 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.583e-07 -Calcite 0.00 -8.41 -8.41 3.441e-04 3.370e-04 -7.127e-06 -Carnallite -2.04 2.29 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.22 -2.10 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.01 -5.25 -5.25 3.135e-04 0 -3.135e-04 -Gypsum 0.00 -4.58 -4.58 2.512e-03 2.489e-03 -2.243e-05 -Halite 0.00 1.57 1.57 2.313e-01 2.346e-01 3.242e-03 -Hexahydrite -0.29 -1.92 -1.63 0.000e+00 0 0.000e+00 -Kieserite -0.93 -1.06 -0.12 0.000e+00 0 0.000e+00 -Polyhalite -0.00 -13.74 -13.74 1.318e-03 1.492e-03 1.736e-04 +Anhydrite 0.00 -4.25 -4.25 0.000e+00 1.189e-03 1.189e-03 +Bischofite -2.29 2.30 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 4.083e-07 +Calcite 0.00 -8.50 -8.50 3.156e-04 3.085e-04 -7.074e-06 +Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 2.054e-03 1.557e-03 -4.972e-04 +Gypsum -0.00 -4.60 -4.60 1.073e-03 0 -1.073e-03 +Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.245e-03 +Hexahydrite -0.39 -1.96 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.81 -1.08 -0.27 0.000e+00 0 0.000e+00 +Polyhalite -0.00 -13.74 -13.74 1.174e-03 1.371e-03 1.974e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 4.586e-02 4.401e-04 - C 9.554e-03 9.168e-05 - Ca 3.258e-03 3.127e-05 - Cl 6.095e+00 5.849e-02 - K 2.060e-01 1.976e-03 - Mg 2.770e+00 2.658e-02 - Na 2.064e+00 1.981e-02 - S 7.101e-01 6.814e-03 + Br 4.542e-02 4.401e-04 + C 7.534e-03 7.300e-05 + Ca 4.610e-03 4.466e-05 + Cl 6.295e+00 6.099e-02 + K 2.289e-01 2.217e-03 + Mg 2.756e+00 2.670e-02 + Na 1.981e+00 1.919e-02 + S 5.660e-01 5.484e-03 ----------------------------Description of solution---------------------------- - pH = 7.403 Charge balance + pH = 7.327 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 595557 - Density (g/cm³) = 1.26411 - Volume (L) = 0.01072 - Activity of water = 0.671 - Ionic strength = 1.116e+01 - Mass of water (kg) = 9.596e-03 - Total alkalinity (eq/kg) = 1.996e-02 - Total CO2 (mol/kg) = 9.554e-03 + Specific Conductance (µS/cm, 25°C) = 596923 + Density (g/cm³) = 1.25742 + Volume (L) = 0.01081 + Activity of water = 0.666 + Ionic strength = 1.091e+01 + Mass of water (kg) = 9.689e-03 + Total alkalinity (eq/kg) = 1.599e-02 + Total CO2 (mol/kg) = 7.534e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.53 - Iterations = 22 - Gamma iterations = 5 - Osmotic coefficient = 1.86224 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 + Iterations = 10 + Gamma iterations = 4 + Osmotic coefficient = 1.89632 Density of water = 0.99704 - Total H = 1.065313e+00 - Total O = 5.601934e-01 + Total H = 1.075660e+00 + Total O = 5.599891e-01 ----------------------------Distribution of species---------------------------- @@ -3333,88 +3438,87 @@ Polyhalite -0.00 -13.74 -13.74 1.318e-03 1.492e-03 1.736e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.522e-06 1.719e-07 -5.345 -6.765 -1.420 11.17 - H+ 1.920e-09 3.950e-08 -8.717 -7.403 1.313 0.00 - H2O 5.551e+01 6.709e-01 1.744 -0.173 0.000 18.07 -Br 4.586e-02 - Br- 4.586e-02 6.163e-02 -1.339 -1.210 0.128 26.34 -C(4) 9.554e-03 - MgCO3 7.444e-03 7.444e-03 -2.128 -2.128 0.000 -17.09 - HCO3- 1.291e-03 8.458e-05 -2.889 -4.073 -1.184 46.32 - CO3-2 8.160e-04 9.805e-08 -3.088 -7.009 -3.920 15.02 - CO2 2.594e-06 1.093e-05 -5.586 -4.961 0.625 29.09 -Ca 3.258e-03 - Ca+2 3.258e-03 4.003e-02 -2.487 -1.398 1.089 -12.33 -Cl 6.095e+00 - Cl- 6.095e+00 4.597e+00 0.785 0.662 -0.123 20.71 -K 2.060e-01 - K+ 2.060e-01 2.484e-01 -0.686 -0.605 0.081 14.35 -Mg 2.770e+00 - Mg+2 2.760e+00 8.959e+01 0.441 1.952 1.511 -15.57 - MgCO3 7.444e-03 7.444e-03 -2.128 -2.128 0.000 -17.09 - MgOH+ 2.143e-03 2.362e-03 -2.669 -2.627 0.042 (0) -Na 2.064e+00 - Na+ 2.064e+00 8.082e+00 0.315 0.908 0.593 2.23 -S(6) 7.101e-01 - SO4-2 7.101e-01 1.458e-03 -0.149 -2.836 -2.688 30.63 - HSO4- 5.563e-09 5.487e-09 -8.255 -8.261 -0.006 42.44 + OH- 3.848e-06 1.434e-07 -5.415 -6.844 -1.429 10.87 + H+ 2.173e-09 4.705e-08 -8.663 -7.327 1.335 0.00 + H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07 +Br 4.542e-02 + Br- 4.542e-02 6.020e-02 -1.343 -1.220 0.122 26.34 +C(4) 7.534e-03 + MgCO3 5.934e-03 5.934e-03 -2.227 -2.227 0.000 -17.09 + HCO3- 1.001e-03 7.053e-05 -3.000 -4.152 -1.152 45.87 + CO3-2 5.966e-04 6.863e-08 -3.224 -7.163 -3.939 14.74 + CO2 2.702e-06 1.093e-05 -5.568 -4.961 0.607 29.09 +Ca 4.610e-03 + Ca+2 4.610e-03 4.592e-02 -2.336 -1.338 0.998 -12.42 +Cl 6.295e+00 + Cl- 6.295e+00 4.726e+00 0.799 0.674 -0.125 20.69 +K 2.289e-01 + K+ 2.289e-01 2.913e-01 -0.640 -0.536 0.105 14.25 +Mg 2.756e+00 + Mg+2 2.748e+00 1.020e+02 0.439 2.009 1.570 -15.68 + MgCO3 5.934e-03 5.934e-03 -2.227 -2.227 0.000 -17.09 + MgOH+ 1.924e-03 2.244e-03 -2.716 -2.649 0.067 (0) +Na 1.981e+00 + Na+ 1.981e+00 8.075e+00 0.297 0.907 0.610 2.18 +S(6) 5.660e-01 + SO4-2 5.660e-01 1.221e-03 -0.247 -2.913 -2.666 30.45 + HSO4- 5.482e-09 5.473e-09 -8.261 -8.262 -0.001 42.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.01 -4.23 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.27 -4.05 -1.78 K2SO4 - Bischofite -2.22 2.24 4.46 MgCl2:6H2O - Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.70 -11.58 -10.88 Mg(OH)2 - Burkeite -6.46 -7.24 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -2.04 2.29 4.33 KMgCl3:6H2O + Anhydrite 0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.11 -3.98 -1.88 K2SO4 + Artinite 1.31 20.97 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.29 2.30 4.59 MgCl2:6H2O + Bloedite -0.36 -2.71 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.80 -11.68 -10.88 Mg(OH)2 + Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -1.98 2.44 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.62 -13.46 -17.08 CaMg(CO3)2 - Epsomite -0.22 -2.10 -1.88 MgSO4:7H2O - Gaylussite -5.05 -14.47 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.78 -6.58 -3.80 NaK3(SO4)2 - Glauberite -0.01 -5.25 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2O(g) -1.68 -0.17 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.29 -1.92 -1.63 MgSO4:6H2O - Kainite -1.15 -1.35 -0.19 KMgClSO4:3H2O - Kalicinite -4.96 -15.02 -10.06 KHCO3 - Kieserite -0.93 -1.06 -0.12 MgSO4:H2O - Labile_S -0.95 -6.62 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.69 -1.58 -0.89 MgSO4:4H2O - Leonite -1.64 -5.62 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.78 -5.06 -7.83 MgCO3 - Mirabilite -1.54 -2.75 -1.21 Na2SO4:10H2O - Misenite -58.31 -69.11 -10.81 K8H6(SO4)7 - Nahcolite -2.76 -13.50 -10.74 NaHCO3 - Natron -6.10 -6.93 -0.82 Na2CO3:10H2O - Nesquehonite -0.41 -5.58 -5.17 MgCO3:3H2O - Pentahydrite -0.47 -1.75 -1.28 MgSO4:5H2O - Pirssonite -4.71 -13.95 -9.23 Na2Ca(CO3)2:2H2O + Dolomite 3.43 -13.66 -17.08 CaMg(CO3)2 + Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O + Gaylussite -5.31 -14.73 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.72 -6.53 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O + H2O(g) -1.68 -0.18 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.39 -1.96 -1.57 MgSO4:6H2O + Huntite 7.15 17.39 10.24 CaMg3(CO3)4 + Kainite -1.10 -1.29 -0.19 KMgClSO4:3H2O + Kalicinite -5.09 -15.03 -9.94 KHCO3 + Kieserite -0.81 -1.08 -0.27 MgSO4:H2O + Labile_S -1.13 -6.80 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.72 -1.61 -0.89 MgSO4:4H2O + Leonite -1.61 -5.59 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.68 -5.15 -7.83 MgCO3 + MgCl2_2H2O -11.55 3.01 14.56 MgCl2:2H2O + MgCl2_4H2O -4.33 2.65 6.98 MgCl2:4H2O + Mirabilite -1.62 -2.86 -1.24 Na2SO4:10H2O + Misenite -57.84 -68.64 -10.81 K8H6(SO4)7 + Nahcolite -2.84 -13.58 -10.74 NaHCO3 + Natron -6.29 -7.11 -0.82 Na2CO3:10H2O + Nesquehonite -0.52 -5.68 -5.17 MgCO3:3H2O + Pentahydrite -0.50 -1.79 -1.28 MgSO4:5H2O + Pirssonite -4.97 -14.20 -9.23 Na2Ca(CO3)2:2H2O Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.64 -5.97 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.84 0.06 0.90 KCl - Syngenite -1.00 -8.45 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.67 -1.02 -0.35 Na2SO4 - Trona -7.66 -19.04 -11.38 Na3H(CO3)2:2H2O + Portlandite -9.84 -15.03 -5.19 Ca(OH)2 + Schoenite -1.62 -5.95 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.76 0.14 0.90 KCl + Syngenite -1.98 -8.41 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.90 -19.29 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Black Sea water Using pure phase assemblage 1. Using reaction 1. @@ -3438,53 +3542,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.22 -4.22 0.000e+00 1.301e-03 1.301e-03 -Bischofite -2.14 2.31 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.443e-07 -Calcite 0.00 -8.41 -8.41 3.370e-04 3.310e-04 -5.974e-06 -Carnallite -1.97 2.36 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.19 -2.07 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.04 -5.29 -5.25 0.000e+00 0 0.000e+00 -Gypsum 0.00 -4.58 -4.58 2.489e-03 9.444e-04 -1.545e-03 -Halite 0.00 1.57 1.57 2.346e-01 2.371e-01 2.502e-03 -Hexahydrite -0.26 -1.89 -1.63 0.000e+00 0 0.000e+00 -Kieserite -0.88 -1.00 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.492e-03 1.618e-03 1.263e-04 +Anhydrite 0.00 -4.25 -4.25 1.189e-03 1.417e-03 2.284e-04 +Bischofite -2.23 2.36 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 5.592e-07 +Calcite 0.00 -8.50 -8.50 3.085e-04 2.971e-04 -1.141e-05 +Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 1.557e-03 9.580e-04 -5.986e-04 +Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 +Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 +Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.73 -0.99 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 1.371e-03 1.565e-03 1.942e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 4.833e-02 4.401e-04 - C 1.066e-02 9.711e-05 - Ca 3.091e-03 2.815e-05 - Cl 6.148e+00 5.599e-02 - K 1.893e-01 1.724e-03 - Mg 2.905e+00 2.645e-02 - Na 1.900e+00 1.731e-02 - S 7.195e-01 6.553e-03 + Br 4.814e-02 4.401e-04 + C 9.172e-03 8.385e-05 + Ca 4.143e-03 3.787e-05 + Cl 6.284e+00 5.744e-02 + K 2.001e-01 1.829e-03 + Mg 2.899e+00 2.650e-02 + Na 1.843e+00 1.684e-02 + S 6.209e-01 5.676e-03 ----------------------------Description of solution---------------------------- - pH = 7.389 Charge balance + pH = 7.335 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 606232 - Density (g/cm³) = 1.26653 - Volume (L) = 0.01016 - Activity of water = 0.664 - Ionic strength = 1.138e+01 - Mass of water (kg) = 9.107e-03 - Total alkalinity (eq/kg) = 2.234e-02 - Total CO2 (mol/kg) = 1.066e-02 + Specific Conductance (µS/cm, 25°C) = 608731 + Density (g/cm³) = 1.26202 + Volume (L) = 0.01020 + Activity of water = 0.660 + Ionic strength = 1.122e+01 + Mass of water (kg) = 9.142e-03 + Total alkalinity (eq/kg) = 1.944e-02 + Total CO2 (mol/kg) = 9.172e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.59 - Iterations = 16 - Gamma iterations = 16 - Osmotic coefficient = 1.90718 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.67 + Iterations = 8 + Gamma iterations = 3 + Osmotic coefficient = 1.93891 Density of water = 0.99704 - Total H = 1.010988e+00 - Total O = 5.320005e-01 + Total H = 1.014883e+00 + Total O = 5.304018e-01 ----------------------------Distribution of species---------------------------- @@ -3492,76 +3596,81 @@ Polyhalite 0.00 -13.74 -13.74 1.492e-03 1.618e-03 1.263e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.838e-06 1.645e-07 -5.315 -6.784 -1.469 11.45 - H+ 1.834e-09 4.087e-08 -8.737 -7.389 1.348 0.00 - H2O 5.551e+01 6.640e-01 1.744 -0.178 0.000 18.07 -Br 4.833e-02 - Br- 4.833e-02 6.625e-02 -1.316 -1.179 0.137 26.34 -C(4) 1.066e-02 - MgCO3 8.384e-03 8.384e-03 -2.077 -2.077 0.000 -17.09 - HCO3- 1.343e-03 8.091e-05 -2.872 -4.092 -1.220 46.72 - CO3-2 9.336e-04 9.065e-08 -3.030 -7.043 -4.013 15.27 - CO2 2.538e-06 1.093e-05 -5.596 -4.961 0.634 29.09 -Ca 3.091e-03 - Ca+2 3.091e-03 4.329e-02 -2.510 -1.364 1.146 -12.25 -Cl 6.148e+00 - Cl- 6.148e+00 4.681e+00 0.789 0.670 -0.118 20.73 -K 1.893e-01 - K+ 1.893e-01 2.360e-01 -0.723 -0.627 0.096 14.45 -Mg 2.905e+00 - Mg+2 2.894e+00 1.091e+02 0.461 2.038 1.577 -15.48 - MgCO3 8.384e-03 8.384e-03 -2.077 -2.077 0.000 -17.09 - MgOH+ 2.360e-03 2.753e-03 -2.627 -2.560 0.067 (0) -Na 1.900e+00 - Na+ 1.900e+00 7.937e+00 0.279 0.900 0.621 2.26 -S(6) 7.195e-01 - SO4-2 7.195e-01 1.376e-03 -0.143 -2.861 -2.718 30.79 - HSO4- 5.182e-09 5.358e-09 -8.286 -8.271 0.015 42.45 + OH- 4.330e-06 1.443e-07 -5.364 -6.841 -1.477 11.25 + H+ 1.982e-09 4.628e-08 -8.703 -7.335 1.368 0.00 + H2O 5.551e+01 6.599e-01 1.744 -0.181 0.000 18.07 +Br 4.814e-02 + Br- 4.814e-02 6.534e-02 -1.317 -1.185 0.133 26.34 +C(4) 9.172e-03 + MgCO3 7.303e-03 7.303e-03 -2.137 -2.137 0.000 -17.09 + HCO3- 1.113e-03 7.100e-05 -2.953 -4.149 -1.195 46.42 + CO3-2 7.534e-04 7.025e-08 -3.123 -7.153 -4.030 15.09 + CO2 2.607e-06 1.093e-05 -5.584 -4.961 0.622 29.09 +Ca 4.143e-03 + Ca+2 4.143e-03 4.487e-02 -2.383 -1.348 1.035 -12.31 +Cl 6.284e+00 + Cl- 6.284e+00 4.781e+00 0.798 0.679 -0.119 20.72 +K 2.001e-01 + K+ 2.001e-01 2.622e-01 -0.699 -0.581 0.117 14.38 +Mg 2.899e+00 + Mg+2 2.890e+00 1.227e+02 0.461 2.089 1.628 -15.55 + MgCO3 7.303e-03 7.303e-03 -2.137 -2.137 0.000 -17.09 + MgOH+ 2.214e-03 2.716e-03 -2.655 -2.566 0.089 (0) +Na 1.843e+00 + Na+ 1.843e+00 7.982e+00 0.265 0.902 0.637 2.24 +S(6) 6.209e-01 + SO4-2 6.209e-01 1.250e-03 -0.207 -2.903 -2.696 30.68 + HSO4- 5.280e-09 5.510e-09 -8.277 -8.259 0.018 42.44 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.22 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.34 -4.12 -1.78 K2SO4 - Bischofite -2.14 2.31 4.46 MgCl2:6H2O - Bloedite -0.25 -2.60 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.65 -11.53 -10.88 Mg(OH)2 - Burkeite -6.60 -7.37 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.97 2.36 4.33 KMgCl3:6H2O + Anhydrite 0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.19 -4.07 -1.88 K2SO4 + Artinite 1.47 21.13 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.23 2.36 4.59 MgCl2:6H2O + Bloedite -0.29 -2.64 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.71 -11.59 -10.88 Mg(OH)2 + Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -1.96 2.46 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.67 -13.41 -17.08 CaMg(CO3)2 - Epsomite -0.19 -2.07 -1.88 MgSO4:7H2O - Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O - Glaserite -2.90 -6.70 -3.80 NaK3(SO4)2 - Glauberite -0.04 -5.29 -5.25 Na2Ca(SO4)2 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + Dolomite 3.52 -13.57 -17.08 CaMg(CO3)2 + Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O + Gaylussite -5.33 -14.75 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.85 -6.65 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.26 -1.89 -1.63 MgSO4:6H2O - Kainite -1.12 -1.31 -0.19 KMgClSO4:3H2O - Kalicinite -5.00 -15.06 -10.06 KHCO3 - Kieserite -0.88 -1.00 -0.12 MgSO4:H2O - Labile_S -1.03 -6.70 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.65 -1.53 -0.89 MgSO4:4H2O - Leonite -1.67 -5.65 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.83 -5.00 -7.83 MgCO3 - Mirabilite -1.63 -2.84 -1.21 Na2SO4:10H2O - Misenite -58.57 -69.38 -10.81 K8H6(SO4)7 - Nahcolite -2.79 -13.53 -10.74 NaHCO3 - Natron -6.20 -7.02 -0.82 Na2CO3:10H2O - Nesquehonite -0.37 -5.54 -5.17 MgCO3:3H2O - Pentahydrite -0.43 -1.71 -1.28 MgSO4:5H2O - Pirssonite -4.77 -14.01 -9.23 Na2Ca(CO3)2:2H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.33 -1.90 -1.57 MgSO4:6H2O + Huntite 7.42 17.66 10.24 CaMg3(CO3)4 + Kainite -1.06 -1.26 -0.19 KMgClSO4:3H2O + Kalicinite -5.13 -15.07 -9.94 KHCO3 + Kieserite -0.73 -0.99 -0.27 MgSO4:H2O + Labile_S -1.14 -6.81 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.65 -1.54 -0.89 MgSO4:4H2O + Leonite -1.62 -5.60 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.77 -5.06 -7.83 MgCO3 + MgCl2_2H2O -11.47 3.09 14.56 MgCl2:2H2O + MgCl2_4H2O -4.25 2.73 6.98 MgCl2:4H2O + Mirabilite -1.66 -2.90 -1.24 Na2SO4:10H2O + Misenite -58.18 -68.98 -10.81 K8H6(SO4)7 + Nahcolite -2.84 -13.59 -10.74 NaHCO3 + Natron -6.33 -7.15 -0.82 Na2CO3:10H2O + Nesquehonite -0.44 -5.61 -5.17 MgCO3:3H2O + Pentahydrite -0.43 -1.72 -1.28 MgSO4:5H2O + Pirssonite -4.98 -14.21 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.74 -14.93 -5.19 Ca(OH)2 - Schoenite -1.68 -6.01 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.86 0.04 0.90 KCl - Syngenite -1.07 -8.52 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.71 -1.06 -0.35 Na2SO4 - Trona -7.75 -19.13 -11.38 Na3H(CO3)2:2H2O + Portlandite -9.84 -15.03 -5.19 Ca(OH)2 + Schoenite -1.64 -5.96 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.80 0.10 0.90 KCl + Syngenite -2.07 -8.50 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.91 -19.30 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3591,53 +3700,53 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.22 -4.22 1.301e-03 2.039e-03 7.375e-04 -Bischofite -2.05 2.40 4.46 0.000e+00 0 0.000e+00 -CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 7.655e-07 -Calcite 0.00 -8.41 -8.41 3.310e-04 3.196e-04 -1.136e-05 -Carnallite -1.89 2.44 4.33 0.000e+00 0 0.000e+00 -Epsomite -0.15 -2.03 -1.88 0.000e+00 0 0.000e+00 -Glauberite -0.09 -5.34 -5.25 0.000e+00 0 0.000e+00 -Gypsum -0.01 -4.59 -4.58 9.444e-04 0 -9.444e-04 -Halite 0.00 1.57 1.57 2.371e-01 2.396e-01 2.544e-03 -Hexahydrite -0.22 -1.85 -1.63 0.000e+00 0 0.000e+00 -Kieserite -0.81 -0.93 -0.12 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 1.618e-03 1.729e-03 1.111e-04 +Anhydrite 0.00 -4.25 -4.25 1.417e-03 1.728e-03 3.103e-04 +Bischofite -2.16 2.44 4.59 0.000e+00 0 0.000e+00 +CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 6.913e-07 +Calcite 0.00 -8.50 -8.50 2.971e-04 2.814e-04 -1.575e-05 +Carnallite -1.94 2.49 4.42 0.000e+00 0 0.000e+00 +Epsomite -0.16 -2.01 -1.85 0.000e+00 0 0.000e+00 +Glauberite 0.00 -5.35 -5.35 9.580e-04 3.163e-04 -6.417e-04 +Gypsum -0.02 -4.62 -4.60 0.000e+00 0 0.000e+00 +Halite 0.00 1.58 1.58 2.356e-01 2.392e-01 3.565e-03 +Hexahydrite -0.26 -1.83 -1.57 0.000e+00 0 0.000e+00 +Kieserite -0.63 -0.90 -0.27 0.000e+00 0 0.000e+00 +Polyhalite 0.00 -13.74 -13.74 1.565e-03 1.742e-03 1.768e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - Br 5.120e-02 4.401e-04 - C 1.253e-02 1.077e-04 - Ca 2.810e-03 2.415e-05 - Cl 6.217e+00 5.344e-02 - K 1.747e-01 1.501e-03 - Mg 3.064e+00 2.634e-02 - Na 1.717e+00 1.476e-02 - S 7.346e-01 6.315e-03 + Br 5.121e-02 4.401e-04 + C 1.151e-02 9.891e-05 + Ca 3.667e-03 3.152e-05 + Cl 6.269e+00 5.388e-02 + K 1.717e-01 1.476e-03 + Mg 3.063e+00 2.633e-02 + Na 1.694e+00 1.456e-02 + S 6.913e-01 5.942e-03 ----------------------------Description of solution---------------------------- - pH = 7.377 Charge balance + pH = 7.343 Charge balance pe = 4.000 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 620656 - Density (g/cm³) = 1.26990 - Volume (L) = 0.00959 - Activity of water = 0.655 - Ionic strength = 1.166e+01 - Mass of water (kg) = 8.596e-03 - Total alkalinity (eq/kg) = 2.631e-02 - Total CO2 (mol/kg) = 1.253e-02 + Specific Conductance (µS/cm, 25°C) = 623867 + Density (g/cm³) = 1.26784 + Volume (L) = 0.00958 + Activity of water = 0.652 + Ionic strength = 1.159e+01 + Mass of water (kg) = 8.595e-03 + Total alkalinity (eq/kg) = 2.435e-02 + Total CO2 (mol/kg) = 1.151e-02 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.253e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.66 - Iterations = 9 + Electrical balance (eq) = 2.347e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.74 + Iterations = 8 Gamma iterations = 3 - Osmotic coefficient = 1.96132 + Osmotic coefficient = 1.98745 Density of water = 0.99704 - Total H = 9.543210e-01 - Total O = 5.027491e-01 + Total H = 9.541761e-01 + Total O = 5.011584e-01 ----------------------------Distribution of species---------------------------- @@ -3645,76 +3754,81 @@ Polyhalite 0.00 -13.74 -13.74 1.618e-03 1.729e-03 1.111e-04 MacInnes Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.300e-06 1.582e-07 -5.276 -6.801 -1.525 11.79 - H+ 1.702e-09 4.193e-08 -8.769 -7.377 1.392 0.00 - H2O 5.551e+01 6.552e-01 1.744 -0.184 0.000 18.07 -Br 5.120e-02 - Br- 5.120e-02 7.192e-02 -1.291 -1.143 0.148 26.34 -C(4) 1.253e-02 - MgCO3 9.970e-03 9.970e-03 -2.001 -2.001 0.000 -17.09 - HCO3- 1.436e-03 7.781e-05 -2.843 -4.109 -1.266 47.22 - CO3-2 1.121e-03 8.497e-08 -2.951 -7.071 -4.120 15.58 - CO2 2.466e-06 1.093e-05 -5.608 -4.961 0.647 29.09 -Ca 2.810e-03 - Ca+2 2.810e-03 4.619e-02 -2.551 -1.335 1.216 -12.15 -Cl 6.217e+00 - Cl- 6.217e+00 4.791e+00 0.794 0.680 -0.113 20.76 -K 1.747e-01 - K+ 1.747e-01 2.266e-01 -0.758 -0.645 0.113 14.57 -Mg 3.064e+00 - Mg+2 3.052e+00 1.385e+02 0.485 2.141 1.657 -15.36 - MgCO3 9.970e-03 9.970e-03 -2.001 -2.001 0.000 -17.09 - MgOH+ 2.690e-03 3.359e-03 -2.570 -2.474 0.096 (0) -Na 1.717e+00 - Na+ 1.717e+00 7.756e+00 0.235 0.890 0.655 2.31 -S(6) 7.346e-01 - SO4-2 7.346e-01 1.290e-03 -0.134 -2.889 -2.755 30.99 - HSO4- 4.723e-09 5.153e-09 -8.326 -8.288 0.038 42.46 + OH- 4.940e-06 1.454e-07 -5.306 -6.837 -1.531 11.70 + H+ 1.777e-09 4.537e-08 -8.750 -7.343 1.407 0.00 + H2O 5.551e+01 6.520e-01 1.744 -0.186 0.000 18.07 +Br 5.121e-02 + Br- 5.121e-02 7.146e-02 -1.291 -1.146 0.145 26.34 +C(4) 1.151e-02 + MgCO3 9.262e-03 9.262e-03 -2.033 -2.033 0.000 -17.09 + HCO3- 1.266e-03 7.155e-05 -2.897 -4.145 -1.248 47.09 + CO3-2 9.777e-04 7.220e-08 -3.010 -7.141 -4.132 15.50 + CO2 2.494e-06 1.093e-05 -5.603 -4.961 0.642 29.09 +Ca 3.667e-03 + Ca+2 3.667e-03 4.365e-02 -2.436 -1.360 1.076 -12.17 +Cl 6.269e+00 + Cl- 6.269e+00 4.847e+00 0.797 0.685 -0.112 20.75 +K 1.717e-01 + K+ 1.717e-01 2.324e-01 -0.765 -0.634 0.132 14.54 +Mg 3.063e+00 + Mg+2 3.051e+00 1.514e+02 0.484 2.180 1.696 -15.39 + MgCO3 9.262e-03 9.262e-03 -2.033 -2.033 0.000 -17.09 + MgOH+ 2.597e-03 3.377e-03 -2.586 -2.472 0.114 (0) +Na 1.694e+00 + Na+ 1.694e+00 7.873e+00 0.229 0.896 0.667 2.30 +S(6) 6.913e-01 + SO4-2 6.913e-01 1.285e-03 -0.160 -2.891 -2.731 30.94 + HSO4- 5.074e-09 5.552e-09 -8.295 -8.256 0.039 42.46 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite 0.00 -4.22 -4.22 CaSO4 - Aragonite -0.19 -8.41 -8.22 CaCO3 - Arcanite -2.40 -4.18 -1.78 K2SO4 - Bischofite -2.05 2.40 4.46 MgCl2:6H2O - Bloedite -0.25 -2.59 -2.35 Na2Mg(SO4)2:4H2O - Brucite -0.58 -11.46 -10.88 Mg(OH)2 - Burkeite -6.74 -7.51 -0.77 Na6CO3(SO4)2 - Calcite 0.00 -8.41 -8.41 CaCO3 - Carnallite -1.89 2.44 4.33 KMgCl3:6H2O + Anhydrite 0.00 -4.25 -4.25 CaSO4 + Aragonite -0.28 -8.50 -8.22 CaCO3 + Arcanite -2.28 -4.16 -1.88 K2SO4 + Artinite 1.66 21.32 19.66 Mg2CO3(OH)2:3H2O + Bischofite -2.16 2.44 4.59 MgCl2:6H2O + Bloedite -0.21 -2.55 -2.35 Na2Mg(SO4)2:4H2O + Brucite -0.61 -11.49 -10.88 Mg(OH)2 + Burkeite -6.78 -7.55 -0.77 Na6CO3(SO4)2 + Calcite 0.00 -8.50 -8.50 CaCO3 + Carnallite -1.94 2.49 4.42 KMgCl3:6H2O CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000 - Dolomite 3.75 -13.34 -17.08 CaMg(CO3)2 - Epsomite -0.15 -2.03 -1.88 MgSO4:7H2O - Gaylussite -5.19 -14.62 -9.42 CaNa2(CO3)2:5H2O - Glaserite -3.02 -6.82 -3.80 NaK3(SO4)2 - Glauberite -0.09 -5.34 -5.25 Na2Ca(SO4)2 - Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O - H2O(g) -1.69 -0.18 1.50 H2O - Halite 0.00 1.57 1.57 NaCl - Hexahydrite -0.22 -1.85 -1.63 MgSO4:6H2O - Kainite -1.07 -1.26 -0.19 KMgClSO4:3H2O - Kalicinite -5.03 -15.09 -10.06 KHCO3 - Kieserite -0.81 -0.93 -0.12 MgSO4:H2O - Labile_S -1.14 -6.81 -5.67 Na4Ca(SO4)3:2H2O - Leonhardite -0.60 -1.48 -0.89 MgSO4:4H2O - Leonite -1.68 -5.66 -3.98 K2Mg(SO4)2:4H2O - Magnesite 2.90 -4.93 -7.83 MgCO3 - Mirabilite -1.73 -2.95 -1.21 Na2SO4:10H2O - Misenite -58.84 -69.65 -10.81 K8H6(SO4)7 - Nahcolite -2.82 -13.56 -10.74 NaHCO3 - Natron -6.30 -7.13 -0.82 Na2CO3:10H2O - Nesquehonite -0.31 -5.48 -5.17 MgCO3:3H2O - Pentahydrite -0.38 -1.67 -1.28 MgSO4:5H2O - Pirssonite -4.83 -14.06 -9.23 Na2Ca(CO3)2:2H2O + Dolomite 3.62 -13.46 -17.08 CaMg(CO3)2 + Epsomite -0.16 -2.01 -1.85 MgSO4:7H2O + Gaylussite -5.36 -14.78 -9.42 CaNa2(CO3)2:5H2O + Glaserite -2.98 -6.79 -3.80 NaK3(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 + Goergeyite 3.77 -25.60 -29.37 K2Ca5(SO4)6H2O + Gypsum -0.02 -4.62 -4.60 CaSO4:2H2O + H2O(g) -1.69 -0.19 1.50 H2O + Halite 0.00 1.58 1.58 NaCl + Hexahydrite -0.26 -1.83 -1.57 MgSO4:6H2O + Huntite 7.73 17.97 10.24 CaMg3(CO3)4 + Kainite -1.02 -1.22 -0.19 KMgClSO4:3H2O + Kalicinite -5.18 -15.12 -9.94 KHCO3 + Kieserite -0.63 -0.90 -0.27 MgSO4:H2O + Labile_S -1.15 -6.82 -5.67 Na4Ca(SO4)3:2H2O + Leonhardite -0.57 -1.45 -0.89 MgSO4:4H2O + Leonite -1.63 -5.61 -3.98 K2Mg(SO4)2:4H2O + Magnesite 2.87 -4.96 -7.83 MgCO3 + MgCl2_2H2O -11.38 3.18 14.56 MgCl2:2H2O + MgCl2_4H2O -4.17 2.81 6.98 MgCl2:4H2O + Mirabilite -1.72 -2.96 -1.24 Na2SO4:10H2O + Misenite -58.56 -69.37 -10.81 K8H6(SO4)7 + Nahcolite -2.85 -13.59 -10.74 NaHCO3 + Natron -6.38 -7.21 -0.82 Na2CO3:10H2O + Nesquehonite -0.35 -5.52 -5.17 MgCO3:3H2O + Pentahydrite -0.36 -1.64 -1.28 MgSO4:5H2O + Pirssonite -4.99 -14.22 -9.23 Na2Ca(CO3)2:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O - Portlandite -9.75 -14.94 -5.19 Ca(OH)2 - Schoenite -1.70 -6.03 -4.33 K2Mg(SO4)2:6H2O - Sylvite -0.86 0.04 0.90 KCl - Syngenite -1.14 -8.59 -7.45 K2Ca(SO4)2:H2O - Thenardite -0.76 -1.11 -0.35 Na2SO4 - Trona -7.83 -19.22 -11.38 Na3H(CO3)2:2H2O + Portlandite -9.84 -15.03 -5.19 Ca(OH)2 + Schoenite -1.66 -5.98 -4.33 K2Mg(SO4)2:6H2O + Sylvite -0.85 0.05 0.90 KCl + Syngenite -2.17 -8.60 -6.43 K2Ca(SO4)2:H2O + Thenardite -0.80 -1.10 -0.30 Na2SO4 + Trona -7.93 -19.31 -11.38 Na3H(CO3)2:2H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3728,6 +3842,6 @@ Reading input data for simulation 2. ------------------------------------ ------------------------------ -End of Run after 0.25 Seconds. +End of Run after 0.14 Seconds. ------------------------------ diff --git a/ex20a.out b/ex20a.out index 636ebab9..c1132735 100644 --- a/ex20a.out +++ b/ex20a.out @@ -451,6 +451,6 @@ Reading input data for simulation 4. ------------------------------------ ------------------------------ -End of Run after 0.15 Seconds. +End of Run after 0.16 Seconds. ------------------------------ diff --git a/ex21.out b/ex21.out index c2486cb5..b04559ef 100644 --- a/ex21.out +++ b/ex21.out @@ -961,6 +961,6 @@ WARNING: No dispersivities were read; disp = 0 assumed. END END ------------------------------- -End of Run after 18.15 Seconds. +End of Run after 18.18 Seconds. ------------------------------- diff --git a/ex22.out b/ex22.out index 97807905..7e0ffe32 100644 --- a/ex22.out +++ b/ex22.out @@ -8328,21 +8328,21 @@ H2O(g) 0.11 1.293e+00 0.779 3.980e-02 4.815e-02 8.343e-03 OH- 1.556e-09 1.514e-09 -8.808 -8.820 -0.012 -6.11 H2O 5.551e+01 9.931e-01 1.744 -0.003 0.000 18.76 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -86.540 -86.540 0.000 32.22 + CH4 0.000e+00 0.000e+00 -86.536 -86.536 0.000 32.22 C(4) 4.052e-01 CO2 4.048e-01 4.048e-01 -0.393 -0.393 0.000 21.54 HCO3- 4.027e-04 3.921e-04 -3.395 -3.407 -0.012 24.81 CO3-2 8.208e-11 7.378e-11 -10.086 -10.132 -0.046 -13.46 -H(0) 2.947e-29 - H2 1.473e-29 1.473e-29 -28.832 -28.832 0.000 28.55 -O(0) 7.676e-16 - O2 3.838e-16 3.839e-16 -15.416 -15.416 0.000 33.76 +H(0) 2.954e-29 + H2 1.477e-29 1.477e-29 -28.831 -28.831 0.000 28.55 +O(0) 7.639e-16 + O2 3.820e-16 3.820e-16 -15.418 -15.418 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -83.46 -86.54 -3.08 CH4 + CH4(g) -83.45 -86.54 -3.08 CH4 CO2(g) 1.58 -0.39 -1.97 CO2 Pressure 42.8 atm, phi 0.888 H2(g) -25.71 -28.83 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 @@ -8395,7 +8395,7 @@ H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.799e-02 9.848e-03 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 2.255 Adjusted to redox equilibrium + pe = 2.783 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 575 Density (g/cm³) = 0.97333 Volume (L) = 1.05110 @@ -8420,26 +8420,26 @@ H2O(g) 0.17 1.465e+00 0.694 4.815e-02 5.799e-02 9.848e-03 H+ 4.713e-04 4.583e-04 -3.327 -3.339 -0.012 0.00 OH- 1.353e-09 1.314e-09 -8.869 -8.881 -0.013 -6.19 H2O 5.551e+01 9.907e-01 1.744 -0.004 0.000 18.74 -C(-4) 2.816e-30 - CH4 2.816e-30 2.816e-30 -29.550 -29.550 0.000 32.22 +C(-4) 1.698e-34 + CH4 1.698e-34 1.698e-34 -33.770 -33.770 0.000 32.22 C(4) 5.484e-01 CO2 5.479e-01 5.480e-01 -0.261 -0.261 0.000 21.86 HCO3- 4.713e-04 4.580e-04 -3.327 -3.339 -0.012 24.86 CO3-2 8.472e-11 7.553e-11 -10.072 -10.122 -0.050 -13.18 -H(0) 4.772e-15 - H2 2.386e-15 2.386e-15 -14.622 -14.622 0.000 28.54 +H(0) 4.205e-16 + H2 2.102e-16 2.103e-16 -15.677 -15.677 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -43.851 -43.851 0.000 33.69 + O2 0.000e+00 0.000e+00 -41.741 -41.741 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -26.46 -29.55 -3.09 CH4 + CH4(g) -30.68 -33.77 -3.09 CH4 CO2(g) 1.72 -0.26 -1.98 CO2 Pressure 62.0 atm, phi 0.843 - H2(g) -11.50 -14.62 -3.13 H2 + H2(g) -12.55 -15.68 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.694 - O2(g) -40.71 -43.85 -3.14 O2 + O2(g) -38.60 -41.74 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8488,7 +8488,7 @@ H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02 ----------------------------Description of solution---------------------------- pH = 3.296 Charge balance - pe = 2.111 Adjusted to redox equilibrium + pe = 1.926 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 635 Density (g/cm³) = 0.97646 Volume (L) = 1.05266 @@ -8501,7 +8501,7 @@ H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02 Pressure (atm) = 81.22 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 25 Total H = 1.108736e+02 Total O = 5.676025e+01 @@ -8513,26 +8513,26 @@ H2O(g) 0.22 1.655e+00 0.620 5.799e-02 6.944e-02 1.144e-02 H+ 5.208e-04 5.058e-04 -3.283 -3.296 -0.013 0.00 OH- 1.243e-09 1.206e-09 -8.905 -8.919 -0.013 -6.27 H2O 5.551e+01 9.887e-01 1.744 -0.005 0.000 18.72 -C(-4) 1.031e-28 - CH4 1.031e-28 1.031e-28 -27.987 -27.987 0.000 32.22 +C(-4) 3.127e-27 + CH4 3.127e-27 3.127e-27 -26.505 -26.505 0.000 32.22 C(4) 6.626e-01 CO2 6.621e-01 6.621e-01 -0.179 -0.179 0.000 22.14 HCO3- 5.208e-04 5.054e-04 -3.283 -3.296 -0.013 24.91 CO3-2 8.704e-11 7.717e-11 -10.060 -10.113 -0.052 -12.92 -H(0) 1.107e-14 - H2 5.537e-15 5.538e-15 -14.257 -14.257 0.000 28.53 +H(0) 2.599e-14 + H2 1.300e-14 1.300e-14 -13.886 -13.886 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.598 -44.598 0.000 33.64 + O2 0.000e+00 0.000e+00 -45.339 -45.339 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -24.89 -27.99 -3.10 CH4 + CH4(g) -23.40 -26.50 -3.10 CH4 CO2(g) 1.81 -0.18 -1.99 CO2 Pressure 79.6 atm, phi 0.804 - H2(g) -11.12 -14.26 -3.13 H2 + H2(g) -10.75 -13.89 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.620 - O2(g) -41.44 -44.60 -3.15 O2 + O2(g) -42.19 -45.34 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8581,7 +8581,7 @@ H2O(g) 0.27 1.863e+00 0.556 6.944e-02 8.253e-02 1.310e-02 ----------------------------Description of solution---------------------------- pH = 3.266 Charge balance - pe = 2.238 Adjusted to redox equilibrium + pe = 1.882 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 681 Density (g/cm³) = 0.97899 Volume (L) = 1.05381 @@ -8606,26 +8606,26 @@ H2O(g) 0.27 1.863e+00 0.556 6.944e-02 8.253e-02 1.310e-02 H+ 5.584e-04 5.418e-04 -3.253 -3.266 -0.013 0.00 OH- 1.176e-09 1.139e-09 -8.930 -8.943 -0.014 -6.33 H2O 5.551e+01 9.872e-01 1.744 -0.006 0.000 18.71 -C(-4) 1.935e-29 - CH4 1.935e-29 1.935e-29 -28.713 -28.713 0.000 32.22 +C(-4) 1.360e-26 + CH4 1.360e-26 1.360e-26 -25.867 -25.866 0.000 32.22 C(4) 7.545e-01 CO2 7.539e-01 7.540e-01 -0.123 -0.123 0.000 22.40 HCO3- 5.584e-04 5.413e-04 -3.253 -3.267 -0.013 24.96 CO3-2 8.912e-11 7.871e-11 -10.050 -10.104 -0.054 -12.68 -H(0) 6.987e-15 - H2 3.493e-15 3.494e-15 -14.457 -14.457 0.000 28.52 +H(0) 3.597e-14 + H2 1.799e-14 1.799e-14 -13.745 -13.745 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.211 -44.211 0.000 33.58 + O2 0.000e+00 0.000e+00 -45.635 -45.635 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 98 atm) - CH4(g) -25.60 -28.71 -3.11 CH4 + CH4(g) -22.76 -25.87 -3.11 CH4 CO2(g) 1.87 -0.12 -1.99 CO2 Pressure 95.8 atm, phi 0.770 - H2(g) -11.32 -14.46 -3.14 H2 + H2(g) -10.61 -13.75 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.556 - O2(g) -41.05 -44.21 -3.16 O2 + O2(g) -42.47 -45.63 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8674,7 +8674,7 @@ H2O(g) 0.32 2.090e+00 0.499 8.253e-02 9.732e-02 1.479e-02 ----------------------------Description of solution---------------------------- pH = 3.244 Charge balance - pe = 2.101 Adjusted to redox equilibrium + pe = 1.995 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 717 Density (g/cm³) = 0.98110 Volume (L) = 1.05464 @@ -8699,26 +8699,26 @@ H2O(g) 0.32 2.090e+00 0.499 8.253e-02 9.732e-02 1.479e-02 H+ 5.883e-04 5.704e-04 -3.230 -3.244 -0.013 0.00 OH- 1.131e-09 1.095e-09 -8.947 -8.961 -0.014 -6.40 H2O 5.551e+01 9.859e-01 1.744 -0.006 0.000 18.70 -C(-4) 3.916e-28 - CH4 3.916e-28 3.916e-28 -27.407 -27.407 0.000 32.22 +C(-4) 2.785e-27 + CH4 2.785e-27 2.786e-27 -26.555 -26.555 0.000 32.22 C(4) 8.298e-01 CO2 8.292e-01 8.293e-01 -0.081 -0.081 0.000 22.65 HCO3- 5.883e-04 5.699e-04 -3.230 -3.244 -0.014 25.00 CO3-2 9.104e-11 8.016e-11 -10.041 -10.096 -0.055 -12.46 -H(0) 1.434e-14 - H2 7.168e-15 7.169e-15 -14.145 -14.145 0.000 28.52 +H(0) 2.341e-14 + H2 1.171e-14 1.171e-14 -13.932 -13.932 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.848 -44.848 0.000 33.54 + O2 0.000e+00 0.000e+00 -45.274 -45.274 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -24.29 -27.41 -3.12 CH4 + CH4(g) -23.44 -26.56 -3.12 CH4 CO2(g) 1.91 -0.08 -2.00 CO2 Pressure 111.0 atm, phi 0.740 - H2(g) -11.00 -14.14 -3.15 H2 + H2(g) -10.79 -13.93 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.499 - O2(g) -41.68 -44.85 -3.17 O2 + O2(g) -42.11 -45.27 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8767,7 +8767,7 @@ H2O(g) 0.37 2.338e+00 0.450 9.732e-02 1.138e-01 1.649e-02 ----------------------------Description of solution---------------------------- pH = 3.226 Charge balance - pe = 2.088 Adjusted to redox equilibrium + pe = 1.987 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 747 Density (g/cm³) = 0.98289 Volume (L) = 1.05522 @@ -8792,26 +8792,26 @@ H2O(g) 0.37 2.338e+00 0.450 9.732e-02 1.138e-01 1.649e-02 H+ 6.129e-04 5.939e-04 -3.213 -3.226 -0.014 0.00 OH- 1.099e-09 1.063e-09 -8.959 -8.973 -0.014 -6.46 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.68 -C(-4) 7.265e-28 - CH4 7.265e-28 7.266e-28 -27.139 -27.139 0.000 32.22 +C(-4) 4.676e-27 + CH4 4.676e-27 4.677e-27 -26.330 -26.330 0.000 32.22 C(4) 8.930e-01 CO2 8.924e-01 8.925e-01 -0.049 -0.049 0.000 22.87 HCO3- 6.129e-04 5.934e-04 -3.213 -3.227 -0.014 25.04 CO3-2 9.285e-11 8.156e-11 -10.032 -10.089 -0.056 -12.26 -H(0) 1.628e-14 - H2 8.141e-15 8.143e-15 -14.089 -14.089 0.000 28.51 +H(0) 2.594e-14 + H2 1.297e-14 1.297e-14 -13.887 -13.887 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.971 -44.971 0.000 33.49 + O2 0.000e+00 0.000e+00 -45.375 -45.375 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 128 atm) - CH4(g) -24.02 -27.14 -3.12 CH4 + CH4(g) -23.21 -26.33 -3.12 CH4 CO2(g) 1.95 -0.05 -2.00 CO2 Pressure 125.5 atm, phi 0.713 - H2(g) -10.94 -14.09 -3.15 H2 + H2(g) -10.74 -13.89 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.450 - O2(g) -41.80 -44.97 -3.17 O2 + O2(g) -42.20 -45.38 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8860,14 +8860,14 @@ H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02 ----------------------------Description of solution---------------------------- pH = 3.212 Charge balance - pe = 2.020 Adjusted to redox equilibrium + pe = 2.068 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 772 Density (g/cm³) = 0.98447 Volume (L) = 1.05562 Activity of water = 0.984 Ionic strength = 6.341e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.477e-01 Temperature (°C) = 100.00 Pressure (atm) = 142.19 @@ -8885,26 +8885,26 @@ H2O(g) 0.42 2.611e+00 0.406 1.138e-01 1.320e-01 1.818e-02 H+ 6.341e-04 6.142e-04 -3.198 -3.212 -0.014 0.00 OH- 1.075e-09 1.039e-09 -8.969 -8.983 -0.015 -6.51 H2O 5.551e+01 9.839e-01 1.744 -0.007 0.000 18.67 -C(-4) 3.488e-27 - CH4 3.488e-27 3.489e-27 -26.457 -26.457 0.000 32.22 +C(-4) 1.446e-27 + CH4 1.446e-27 1.446e-27 -26.840 -26.840 0.000 32.22 C(4) 9.477e-01 CO2 9.470e-01 9.472e-01 -0.024 -0.024 0.000 23.09 HCO3- 6.341e-04 6.136e-04 -3.198 -3.212 -0.014 25.08 CO3-2 9.460e-11 8.293e-11 -10.024 -10.081 -0.057 -12.06 -H(0) 2.354e-14 - H2 1.177e-14 1.177e-14 -13.929 -13.929 0.000 28.50 +H(0) 1.889e-14 + H2 9.446e-15 9.447e-15 -14.025 -14.025 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.303 -45.303 0.000 33.45 + O2 0.000e+00 0.000e+00 -45.112 -45.112 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -23.33 -26.46 -3.13 CH4 + CH4(g) -23.71 -26.84 -3.13 CH4 CO2(g) 1.98 -0.02 -2.01 CO2 Pressure 139.6 atm, phi 0.688 - H2(g) -10.77 -13.93 -3.16 H2 + H2(g) -10.87 -14.02 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.406 - O2(g) -42.12 -45.30 -3.18 O2 + O2(g) -41.93 -45.11 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8953,7 +8953,7 @@ H2O(g) 0.46 2.914e+00 0.367 1.320e-01 1.518e-01 1.983e-02 ----------------------------Description of solution---------------------------- pH = 3.199 Charge balance - pe = 1.845 Adjusted to redox equilibrium + pe = 1.887 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 795 Density (g/cm³) = 0.98591 Volume (L) = 1.05588 @@ -8978,26 +8978,26 @@ H2O(g) 0.46 2.914e+00 0.367 1.320e-01 1.518e-01 1.983e-02 H+ 6.531e-04 6.323e-04 -3.185 -3.199 -0.014 0.00 OH- 1.056e-09 1.021e-09 -8.976 -8.991 -0.015 -6.57 H2O 5.551e+01 9.830e-01 1.744 -0.007 0.000 18.66 -C(-4) 1.145e-25 - CH4 1.145e-25 1.145e-25 -24.941 -24.941 0.000 32.22 +C(-4) 5.205e-26 + CH4 5.205e-26 5.206e-26 -25.284 -25.284 0.000 32.22 C(4) 9.966e-01 CO2 9.959e-01 9.961e-01 -0.002 -0.002 0.000 23.31 HCO3- 6.531e-04 6.317e-04 -3.185 -3.199 -0.014 25.12 CO3-2 9.635e-11 8.432e-11 -10.016 -10.074 -0.058 -11.86 -H(0) 5.517e-14 - H2 2.758e-14 2.759e-14 -13.559 -13.559 0.000 28.50 +H(0) 4.530e-14 + H2 2.265e-14 2.265e-14 -13.645 -13.645 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.054 -46.054 0.000 33.40 + O2 0.000e+00 0.000e+00 -45.883 -45.883 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 157 atm) - CH4(g) -21.81 -24.94 -3.14 CH4 + CH4(g) -22.15 -25.28 -3.14 CH4 CO2(g) 2.01 -0.00 -2.01 CO2 Pressure 153.6 atm, phi 0.666 - H2(g) -10.40 -13.56 -3.16 H2 + H2(g) -10.48 -13.64 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.367 - O2(g) -42.87 -46.05 -3.19 O2 + O2(g) -42.69 -45.88 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9046,7 +9046,7 @@ H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.141e-02 ----------------------------Description of solution---------------------------- pH = 3.188 Charge balance - pe = 1.765 Adjusted to redox equilibrium + pe = 2.015 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 817 Density (g/cm³) = 0.98727 Volume (L) = 1.05604 @@ -9071,26 +9071,26 @@ H2O(g) 0.51 3.250e+00 0.331 1.518e-01 1.732e-01 2.141e-02 H+ 6.708e-04 6.492e-04 -3.173 -3.188 -0.014 0.00 OH- 1.041e-09 1.006e-09 -8.982 -8.997 -0.015 -6.63 H2O 5.551e+01 9.823e-01 1.744 -0.008 0.000 18.64 -C(-4) 6.241e-25 - CH4 6.241e-25 6.242e-25 -24.205 -24.205 0.000 32.22 +C(-4) 6.235e-27 + CH4 6.235e-27 6.236e-27 -26.205 -26.205 0.000 32.22 C(4) 1.042e+00 CO2 1.041e+00 1.041e+00 0.018 0.018 0.000 23.54 HCO3- 6.708e-04 6.486e-04 -3.173 -3.188 -0.015 25.15 CO3-2 9.816e-11 8.576e-11 -10.008 -10.067 -0.059 -11.66 -H(0) 8.263e-14 - H2 4.131e-14 4.132e-14 -13.384 -13.384 0.000 28.49 +H(0) 2.612e-14 + H2 1.306e-14 1.306e-14 -13.884 -13.884 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.417 -46.417 0.000 33.36 + O2 0.000e+00 0.000e+00 -45.416 -45.416 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -21.06 -24.20 -3.14 CH4 + CH4(g) -23.06 -26.21 -3.14 CH4 CO2(g) 2.03 0.02 -2.02 CO2 Pressure 168.1 atm, phi 0.644 - H2(g) -10.21 -13.38 -3.17 H2 + H2(g) -10.71 -13.88 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.3 atm, phi 0.331 - O2(g) -43.22 -46.42 -3.20 O2 + O2(g) -42.22 -45.42 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9139,7 +9139,7 @@ H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 1.760 Adjusted to redox equilibrium + pe = 1.991 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 837 Density (g/cm³) = 0.98859 Volume (L) = 1.05611 @@ -9164,26 +9164,26 @@ H2O(g) 0.56 3.628e+00 0.300 1.732e-01 1.961e-01 2.288e-02 H+ 6.880e-04 6.656e-04 -3.162 -3.177 -0.014 0.00 OH- 1.029e-09 9.936e-10 -8.988 -9.003 -0.015 -6.69 H2O 5.551e+01 9.815e-01 1.744 -0.008 0.000 18.63 -C(-4) 8.643e-25 - CH4 8.643e-25 8.644e-25 -24.063 -24.063 0.000 32.22 +C(-4) 1.215e-26 + CH4 1.215e-26 1.215e-26 -25.916 -25.916 0.000 32.22 C(4) 1.085e+00 CO2 1.084e+00 1.085e+00 0.035 0.035 0.000 23.77 HCO3- 6.880e-04 6.649e-04 -3.162 -3.177 -0.015 25.19 CO3-2 1.001e-10 8.731e-11 -10.000 -10.059 -0.059 -11.45 -H(0) 8.789e-14 - H2 4.395e-14 4.395e-14 -13.357 -13.357 0.000 28.48 +H(0) 3.026e-14 + H2 1.513e-14 1.513e-14 -13.820 -13.820 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.483 -46.483 0.000 33.31 + O2 0.000e+00 0.000e+00 -45.557 -45.557 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -20.91 -24.06 -3.15 CH4 + CH4(g) -22.77 -25.92 -3.15 CH4 CO2(g) 2.06 0.04 -2.02 CO2 Pressure 183.5 atm, phi 0.623 - H2(g) -10.18 -13.36 -3.18 H2 + H2(g) -10.64 -13.82 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -43.28 -46.48 -3.20 O2 + O2(g) -42.35 -45.56 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9232,14 +9232,14 @@ H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.423e-02 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 1.783 Adjusted to redox equilibrium + pe = 1.994 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 858 Density (g/cm³) = 0.98992 Volume (L) = 1.05611 Activity of water = 0.981 Ionic strength = 7.052e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.128e+00 Temperature (°C) = 100.00 Pressure (atm) = 204.22 @@ -9257,26 +9257,26 @@ H2O(g) 0.61 4.055e+00 0.271 1.961e-01 2.203e-01 2.423e-02 H+ 7.052e-04 6.820e-04 -3.152 -3.166 -0.015 0.00 OH- 1.018e-09 9.831e-10 -8.992 -9.007 -0.015 -6.76 H2O 5.551e+01 9.808e-01 1.744 -0.008 0.000 18.61 -C(-4) 6.954e-25 - CH4 6.954e-25 6.956e-25 -24.158 -24.158 0.000 32.22 +C(-4) 1.418e-26 + CH4 1.418e-26 1.418e-26 -25.848 -25.848 0.000 32.22 C(4) 1.128e+00 CO2 1.127e+00 1.127e+00 0.052 0.052 0.000 24.02 HCO3- 7.052e-04 6.813e-04 -3.152 -3.167 -0.015 25.24 CO3-2 1.022e-10 8.900e-11 -9.991 -10.051 -0.060 -11.23 -H(0) 8.160e-14 - H2 4.080e-14 4.081e-14 -13.389 -13.389 0.000 28.48 +H(0) 3.083e-14 + H2 1.542e-14 1.542e-14 -13.812 -13.812 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.432 -46.432 0.000 33.26 + O2 0.000e+00 0.000e+00 -45.586 -45.586 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -21.00 -24.16 -3.16 CH4 + CH4(g) -22.69 -25.85 -3.16 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 200.2 atm, phi 0.602 - H2(g) -10.21 -13.39 -3.18 H2 + H2(g) -10.63 -13.81 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.1 atm, phi 0.271 - O2(g) -43.22 -46.43 -3.21 O2 + O2(g) -42.38 -45.59 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9325,7 +9325,7 @@ H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance - pe = 1.813 Adjusted to redox equilibrium + pe = 1.998 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 880 Density (g/cm³) = 0.99129 Volume (L) = 1.05607 @@ -9336,7 +9336,7 @@ H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02 Total CO2 (mol/kg) = 1.171e+00 Temperature (°C) = 100.00 Pressure (atm) = 223.23 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.105209e+02 @@ -9350,26 +9350,26 @@ H2O(g) 0.66 4.541e+00 0.244 2.203e-01 2.457e-01 2.541e-02 H+ 7.230e-04 6.990e-04 -3.141 -3.156 -0.015 0.00 OH- 1.009e-09 9.741e-10 -8.996 -9.011 -0.015 -6.83 H2O 5.551e+01 9.801e-01 1.744 -0.009 0.000 18.60 -C(-4) 4.885e-25 - CH4 4.885e-25 4.886e-25 -24.311 -24.311 0.000 32.22 +C(-4) 1.626e-26 + CH4 1.626e-26 1.627e-26 -25.789 -25.789 0.000 32.22 C(4) 1.171e+00 CO2 1.170e+00 1.170e+00 0.068 0.068 0.000 24.30 HCO3- 7.230e-04 6.982e-04 -3.141 -3.156 -0.015 25.29 CO3-2 1.045e-10 9.091e-11 -9.981 -10.041 -0.061 -10.98 -H(0) 7.316e-14 - H2 3.658e-14 3.659e-14 -13.437 -13.437 0.000 28.47 +H(0) 3.125e-14 + H2 1.562e-14 1.563e-14 -13.806 -13.806 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.352 -46.352 0.000 33.21 + O2 0.000e+00 0.000e+00 -45.613 -45.613 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -21.15 -24.31 -3.17 CH4 + CH4(g) -22.62 -25.79 -3.17 CH4 CO2(g) 2.10 0.07 -2.04 CO2 Pressure 218.7 atm, phi 0.582 - H2(g) -10.25 -13.44 -3.19 H2 + H2(g) -10.62 -13.81 -3.19 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.244 - O2(g) -43.13 -46.35 -3.22 O2 + O2(g) -42.39 -45.61 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9418,7 +9418,7 @@ H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.638e-02 ----------------------------Description of solution---------------------------- pH = 3.145 Charge balance - pe = 1.829 Adjusted to redox equilibrium + pe = 2.057 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 902 Density (g/cm³) = 0.99273 Volume (L) = 1.05600 @@ -9443,26 +9443,26 @@ H2O(g) 0.71 5.098e+00 0.220 2.457e-01 2.721e-01 2.638e-02 H+ 7.418e-04 7.169e-04 -3.130 -3.145 -0.015 0.00 OH- 1.002e-09 9.666e-10 -8.999 -9.015 -0.016 -6.91 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.58 -C(-4) 4.509e-25 - CH4 4.509e-25 4.510e-25 -24.346 -24.346 0.000 32.22 +C(-4) 6.858e-27 + CH4 6.858e-27 6.859e-27 -26.164 -26.164 0.000 32.22 C(4) 1.215e+00 CO2 1.215e+00 1.215e+00 0.084 0.084 0.000 24.60 HCO3- 7.418e-04 7.161e-04 -3.130 -3.145 -0.015 25.34 CO3-2 1.072e-10 9.308e-11 -9.970 -10.031 -0.061 -10.70 -H(0) 7.012e-14 - H2 3.506e-14 3.507e-14 -13.455 -13.455 0.000 28.46 +H(0) 2.463e-14 + H2 1.231e-14 1.231e-14 -13.910 -13.910 0.000 28.46 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.331 -46.331 0.000 33.14 + O2 0.000e+00 0.000e+00 -45.422 -45.422 0.000 33.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 245 atm) - CH4(g) -21.17 -24.35 -3.18 CH4 + CH4(g) -22.99 -26.16 -3.18 CH4 CO2(g) 2.13 0.08 -2.05 CO2 Pressure 239.6 atm, phi 0.562 - H2(g) -10.26 -13.46 -3.20 H2 + H2(g) -10.71 -13.91 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.220 - O2(g) -43.10 -46.33 -3.23 O2 + O2(g) -42.19 -45.42 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9511,7 +9511,7 @@ H2O(g) 0.76 5.737e+00 0.198 2.721e-01 2.992e-01 2.710e-02 ----------------------------Description of solution---------------------------- pH = 3.133 Charge balance - pe = 1.905 Adjusted to redox equilibrium + pe = 1.936 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 927 Density (g/cm³) = 0.99426 Volume (L) = 1.05590 @@ -9536,26 +9536,26 @@ H2O(g) 0.76 5.737e+00 0.198 2.721e-01 2.992e-01 2.710e-02 H+ 7.621e-04 7.363e-04 -3.118 -3.133 -0.015 0.00 OH- 9.959e-10 9.604e-10 -9.002 -9.018 -0.016 -7.00 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.56 -C(-4) 1.399e-25 - CH4 1.399e-25 1.399e-25 -24.854 -24.854 0.000 32.22 +C(-4) 7.876e-26 + CH4 7.876e-26 7.878e-26 -25.104 -25.104 0.000 32.22 C(4) 1.262e+00 CO2 1.261e+00 1.261e+00 0.101 0.101 0.000 24.95 HCO3- 7.621e-04 7.355e-04 -3.118 -3.133 -0.015 25.40 CO3-2 1.102e-10 9.560e-11 -9.958 -10.020 -0.062 -10.39 -H(0) 5.107e-14 - H2 2.554e-14 2.554e-14 -13.593 -13.593 0.000 28.45 +H(0) 4.424e-14 + H2 2.212e-14 2.212e-14 -13.655 -13.655 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.075 -46.075 0.000 33.08 + O2 0.000e+00 0.000e+00 -45.950 -45.950 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -21.67 -24.85 -3.19 CH4 + CH4(g) -21.92 -25.10 -3.19 CH4 CO2(g) 2.16 0.10 -2.05 CO2 Pressure 263.6 atm, phi 0.543 - H2(g) -10.38 -13.59 -3.21 H2 + H2(g) -10.45 -13.66 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.198 - O2(g) -42.83 -46.07 -3.24 O2 + O2(g) -42.71 -45.95 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9604,7 +9604,7 @@ H2O(g) 0.81 6.475e+00 0.179 2.992e-01 3.268e-01 2.753e-02 ----------------------------Description of solution---------------------------- pH = 3.121 Charge balance - pe = 1.913 Adjusted to redox equilibrium + pe = 1.899 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 954 Density (g/cm³) = 0.99590 Volume (L) = 1.05577 @@ -9629,26 +9629,26 @@ H2O(g) 0.81 6.475e+00 0.179 2.992e-01 3.268e-01 2.753e-02 H+ 7.844e-04 7.575e-04 -3.105 -3.121 -0.015 0.00 OH- 9.916e-10 9.559e-10 -9.004 -9.020 -0.016 -7.10 H2O 5.551e+01 9.777e-01 1.744 -0.010 0.000 18.54 -C(-4) 1.507e-25 - CH4 1.507e-25 1.507e-25 -24.822 -24.822 0.000 32.22 +C(-4) 1.955e-25 + CH4 1.955e-25 1.955e-25 -24.709 -24.709 0.000 32.22 C(4) 1.310e+00 CO2 1.310e+00 1.310e+00 0.117 0.117 0.000 25.34 HCO3- 7.844e-04 7.566e-04 -3.105 -3.121 -0.016 25.47 CO3-2 1.138e-10 9.855e-11 -9.944 -10.006 -0.063 -10.04 -H(0) 5.064e-14 - H2 2.532e-14 2.533e-14 -13.596 -13.596 0.000 28.44 +H(0) 5.405e-14 + H2 2.702e-14 2.703e-14 -13.568 -13.568 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.090 -46.089 0.000 33.00 + O2 0.000e+00 0.000e+00 -46.146 -46.146 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 298 atm) - CH4(g) -21.62 -24.82 -3.20 CH4 + CH4(g) -21.51 -24.71 -3.20 CH4 CO2(g) 2.18 0.12 -2.07 CO2 Pressure 291.2 atm, phi 0.524 - H2(g) -10.38 -13.60 -3.22 H2 + H2(g) -10.35 -13.57 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -42.84 -46.09 -3.25 O2 + O2(g) -42.89 -46.15 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9697,7 +9697,7 @@ H2O(g) 0.86 7.326e+00 0.161 3.268e-01 3.544e-01 2.763e-02 ----------------------------Description of solution---------------------------- pH = 3.107 Charge balance - pe = 1.941 Adjusted to redox equilibrium + pe = 1.872 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 984 Density (g/cm³) = 0.99766 Volume (L) = 1.05563 @@ -9722,26 +9722,26 @@ H2O(g) 0.86 7.326e+00 0.161 3.268e-01 3.544e-01 2.763e-02 H+ 8.091e-04 7.810e-04 -3.092 -3.107 -0.015 0.00 OH- 9.892e-10 9.531e-10 -9.005 -9.021 -0.016 -7.22 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.51 -C(-4) 1.144e-25 - CH4 1.144e-25 1.145e-25 -24.941 -24.941 0.000 32.22 +C(-4) 4.140e-25 + CH4 4.140e-25 4.141e-25 -24.383 -24.383 0.000 32.22 C(4) 1.362e+00 CO2 1.361e+00 1.361e+00 0.134 0.134 0.000 25.79 HCO3- 8.091e-04 7.801e-04 -3.092 -3.108 -0.016 25.54 CO3-2 1.181e-10 1.020e-10 -9.928 -9.991 -0.063 -9.64 -H(0) 4.587e-14 - H2 2.294e-14 2.294e-14 -13.639 -13.639 0.000 28.43 +H(0) 6.327e-14 + H2 3.163e-14 3.164e-14 -13.500 -13.500 0.000 28.43 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.029 -46.029 0.000 32.91 + O2 0.000e+00 0.000e+00 -46.308 -46.308 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 331 atm) - CH4(g) -21.73 -24.94 -3.22 CH4 + CH4(g) -21.17 -24.38 -3.22 CH4 CO2(g) 2.21 0.13 -2.08 CO2 Pressure 323.4 atm, phi 0.507 - H2(g) -10.41 -13.64 -3.23 H2 + H2(g) -10.27 -13.50 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -42.76 -46.03 -3.27 O2 + O2(g) -43.04 -46.31 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9790,7 +9790,7 @@ H2O(g) 0.92 8.308e+00 0.145 3.544e-01 3.817e-01 2.736e-02 ----------------------------Description of solution---------------------------- pH = 3.093 Charge balance - pe = 1.969 Adjusted to redox equilibrium + pe = 1.866 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1017 Density (g/cm³) = 0.99957 Volume (L) = 1.05547 @@ -9815,26 +9815,26 @@ H2O(g) 0.92 8.308e+00 0.145 3.544e-01 3.817e-01 2.736e-02 H+ 8.369e-04 8.075e-04 -3.077 -3.093 -0.016 0.00 OH- 9.892e-10 9.526e-10 -9.005 -9.021 -0.016 -7.35 H2O 5.551e+01 9.759e-01 1.744 -0.011 0.000 18.48 -C(-4) 8.969e-26 - CH4 8.969e-26 8.971e-26 -25.047 -25.047 0.000 32.22 +C(-4) 5.957e-25 + CH4 5.957e-25 5.959e-25 -24.225 -24.225 0.000 32.22 C(4) 1.416e+00 CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 26.30 HCO3- 8.369e-04 8.065e-04 -3.077 -3.093 -0.016 25.63 CO3-2 1.231e-10 1.062e-10 -9.910 -9.974 -0.064 -9.17 -H(0) 4.172e-14 - H2 2.086e-14 2.087e-14 -13.681 -13.681 0.000 28.41 +H(0) 6.698e-14 + H2 3.349e-14 3.350e-14 -13.475 -13.475 0.000 28.41 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.976 -45.976 0.000 32.80 + O2 0.000e+00 0.000e+00 -46.387 -46.387 0.000 32.80 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -21.81 -25.05 -3.23 CH4 + CH4(g) -20.99 -24.22 -3.23 CH4 CO2(g) 2.25 0.15 -2.10 CO2 Pressure 361.1 atm, phi 0.491 - H2(g) -10.43 -13.68 -3.25 H2 + H2(g) -10.23 -13.47 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -42.69 -45.98 -3.29 O2 + O2(g) -43.10 -46.39 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9883,7 +9883,7 @@ H2O(g) 0.97 9.440e+00 0.131 3.817e-01 4.084e-01 2.666e-02 ----------------------------Description of solution---------------------------- pH = 3.077 Charge balance - pe = 2.053 Adjusted to redox equilibrium + pe = 1.896 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1055 Density (g/cm³) = 1.00163 Volume (L) = 1.05527 @@ -9908,26 +9908,26 @@ H2O(g) 0.97 9.440e+00 0.131 3.817e-01 4.084e-01 2.666e-02 H+ 8.684e-04 8.374e-04 -3.061 -3.077 -0.016 0.00 OH- 9.921e-10 9.549e-10 -9.003 -9.020 -0.017 -7.50 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 18.44 -C(-4) 2.495e-26 - CH4 2.495e-26 2.495e-26 -25.603 -25.603 0.000 32.22 +C(-4) 4.520e-25 + CH4 4.520e-25 4.521e-25 -24.345 -24.345 0.000 32.22 C(4) 1.473e+00 CO2 1.472e+00 1.472e+00 0.168 0.168 0.000 26.88 HCO3- 8.684e-04 8.364e-04 -3.061 -3.078 -0.016 25.73 CO3-2 1.292e-10 1.112e-10 -9.889 -9.954 -0.065 -8.65 -H(0) 2.915e-14 - H2 1.458e-14 1.458e-14 -13.836 -13.836 0.000 28.39 +H(0) 6.015e-14 + H2 3.007e-14 3.008e-14 -13.522 -13.522 0.000 28.39 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.699 -45.699 0.000 32.69 + O2 0.000e+00 0.000e+00 -46.328 -46.328 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 415 atm) - CH4(g) -22.35 -25.60 -3.25 CH4 + CH4(g) -21.09 -24.34 -3.25 CH4 CO2(g) 2.29 0.17 -2.12 CO2 Pressure 405.4 atm, phi 0.476 - H2(g) -10.57 -13.84 -3.27 H2 + H2(g) -10.25 -13.52 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -42.39 -45.70 -3.31 O2 + O2(g) -43.02 -46.33 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9976,20 +9976,20 @@ H2O(g) 1.03 1.074e+01 0.119 4.084e-01 4.339e-01 2.552e-02 ----------------------------Description of solution---------------------------- pH = 3.060 Charge balance - pe = 2.393 Adjusted to redox equilibrium + pe = 1.963 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1098 Density (g/cm³) = 1.00384 Volume (L) = 1.05502 Activity of water = 0.974 Ionic strength = 9.043e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.532e+00 Temperature (°C) = 100.00 Pressure (atm) = 468.27 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 89 + Iterations = 96 Total H = 1.101446e+02 Total O = 5.811171e+01 @@ -10001,26 +10001,26 @@ H2O(g) 1.03 1.074e+01 0.119 4.084e-01 4.339e-01 2.552e-02 H+ 9.043e-04 8.716e-04 -3.044 -3.060 -0.016 0.00 OH- 9.989e-10 9.608e-10 -9.000 -9.017 -0.017 -7.67 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 18.40 -C(-4) 6.487e-29 - CH4 6.487e-29 6.488e-29 -28.188 -28.188 0.000 32.22 +C(-4) 1.763e-25 + CH4 1.763e-25 1.764e-25 -24.754 -24.754 0.000 32.22 C(4) 1.532e+00 CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 27.54 HCO3- 9.043e-04 8.705e-04 -3.044 -3.060 -0.017 25.85 CO3-2 1.365e-10 1.172e-10 -9.865 -9.931 -0.066 -8.04 -H(0) 6.300e-15 - H2 3.150e-15 3.151e-15 -14.502 -14.502 0.000 28.38 +H(0) 4.549e-14 + H2 2.274e-14 2.275e-14 -13.643 -13.643 0.000 28.38 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.408 -44.408 0.000 32.55 + O2 0.000e+00 0.000e+00 -46.126 -46.125 0.000 32.55 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 468 atm) - CH4(g) -24.91 -28.19 -3.28 CH4 + CH4(g) -21.48 -24.75 -3.28 CH4 CO2(g) 2.33 0.19 -2.14 CO2 Pressure 457.5 atm, phi 0.465 - H2(g) -11.21 -14.50 -3.29 H2 + H2(g) -10.35 -13.64 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -41.08 -44.41 -3.33 O2 + O2(g) -42.80 -46.13 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10076,7 +10076,7 @@ H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02 ----------------------------Description of solution---------------------------- pH = 3.040 Charge balance - pe = 11.092 Adjusted to redox equilibrium + pe = 11.411 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1148 Density (g/cm³) = 1.00620 Volume (L) = 1.05466 @@ -10089,7 +10089,7 @@ H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02 Pressure (atm) = 531.49 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 50 + Iterations = 36 Total H = 1.100968e+02 Total O = 5.820458e+01 @@ -10102,25 +10102,25 @@ H2O(g) 1.09 1.224e+01 0.108 4.339e-01 4.578e-01 2.388e-02 OH- 1.011e-09 9.715e-10 -8.995 -9.013 -0.017 -7.86 H2O 5.551e+01 9.729e-01 1.744 -0.012 0.000 18.35 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.645 -97.645 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.194 -100.194 0.000 32.22 C(4) 1.591e+00 CO2 1.590e+00 1.591e+00 0.201 0.202 0.000 28.29 HCO3- 9.458e-04 9.098e-04 -3.024 -3.041 -0.017 25.98 CO3-2 1.454e-10 1.245e-10 -9.838 -9.905 -0.067 -7.36 -H(0) 2.588e-32 - H2 1.294e-32 1.294e-32 -31.888 -31.888 0.000 28.35 -O(0) 4.149e-10 - O2 2.075e-10 2.075e-10 -9.683 -9.683 0.000 32.40 +H(0) 5.968e-33 + H2 2.984e-33 2.984e-33 -32.525 -32.525 0.000 28.35 +O(0) 7.807e-09 + O2 3.903e-09 3.904e-09 -8.409 -8.408 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 531 atm) - CH4(g) -94.34 -97.65 -3.31 CH4 + CH4(g) -96.89 -100.19 -3.31 CH4 CO2(g) 2.37 0.20 -2.17 CO2 Pressure 519.3 atm, phi 0.456 - H2(g) -28.57 -31.89 -3.31 H2 + H2(g) -29.21 -32.53 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -6.32 -9.68 -3.36 O2 + O2(g) -5.05 -8.41 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10176,20 +10176,20 @@ H2O(g) 1.14 1.395e+01 0.099 4.578e-01 4.795e-01 2.170e-02 ----------------------------Description of solution---------------------------- pH = 3.019 Charge balance - pe = 11.113 Adjusted to redox equilibrium + pe = 11.431 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1207 Density (g/cm³) = 1.00873 Volume (L) = 1.05413 Activity of water = 0.972 Ionic strength = 9.942e-04 Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.649e+00 Temperature (°C) = 100.00 Pressure (atm) = 606.61 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 + Iterations = 16 Total H = 1.100534e+02 Total O = 5.829698e+01 @@ -10202,25 +10202,25 @@ H2O(g) 1.14 1.395e+01 0.099 4.578e-01 4.795e-01 2.170e-02 OH- 1.029e-09 9.884e-10 -8.988 -9.005 -0.018 -8.08 H2O 5.551e+01 9.719e-01 1.744 -0.012 0.000 18.29 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.656 -97.656 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.205 -100.205 0.000 32.22 C(4) 1.649e+00 CO2 1.648e+00 1.649e+00 0.217 0.217 0.000 29.15 HCO3- 9.942e-04 9.557e-04 -3.003 -3.020 -0.017 26.13 CO3-2 1.562e-10 1.334e-10 -9.806 -9.875 -0.069 -6.57 -H(0) 2.427e-32 - H2 1.213e-32 1.214e-32 -31.916 -31.916 0.000 28.33 -O(0) 4.151e-10 - O2 2.076e-10 2.076e-10 -9.683 -9.683 0.000 32.23 +H(0) 5.595e-33 + H2 2.798e-33 2.798e-33 -32.553 -32.553 0.000 28.33 +O(0) 7.810e-09 + O2 3.905e-09 3.906e-09 -8.408 -8.408 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 607 atm) - CH4(g) -94.31 -97.66 -3.34 CH4 + CH4(g) -96.86 -100.20 -3.34 CH4 CO2(g) 2.43 0.22 -2.21 CO2 Pressure 592.7 atm, phi 0.452 - H2(g) -28.57 -31.92 -3.34 H2 + H2(g) -29.21 -32.55 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -6.29 -9.68 -3.39 O2 + O2(g) -5.02 -8.41 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10276,18 +10276,18 @@ H2O(g) 1.20 1.592e+01 0.091 4.795e-01 4.984e-01 1.893e-02 ----------------------------Description of solution---------------------------- pH = 2.995 Charge balance - pe = 11.135 Adjusted to redox equilibrium + pe = 11.454 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1276 Density (g/cm³) = 1.01141 Volume (L) = 1.05328 Activity of water = 0.971 Ionic strength = 1.051e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.703e+00 Temperature (°C) = 100.00 Pressure (atm) = 696.47 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 20 Total H = 1.100156e+02 @@ -10302,25 +10302,25 @@ H2O(g) 1.20 1.592e+01 0.091 4.795e-01 4.984e-01 1.893e-02 OH- 1.056e-09 1.014e-09 -8.976 -8.994 -0.018 -8.33 H2O 5.551e+01 9.710e-01 1.744 -0.013 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.670 -97.670 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.219 -100.219 0.000 32.22 C(4) 1.703e+00 CO2 1.702e+00 1.702e+00 0.231 0.231 0.000 30.12 HCO3- 1.051e-03 1.010e-03 -2.978 -2.996 -0.018 26.30 CO3-2 1.697e-10 1.444e-10 -9.770 -9.840 -0.070 -5.67 -H(0) 2.248e-32 - H2 1.124e-32 1.124e-32 -31.949 -31.949 0.000 28.30 -O(0) 4.153e-10 - O2 2.076e-10 2.077e-10 -9.683 -9.683 0.000 32.03 +H(0) 5.183e-33 + H2 2.591e-33 2.592e-33 -32.586 -32.586 0.000 28.30 +O(0) 7.812e-09 + O2 3.906e-09 3.907e-09 -8.408 -8.408 0.000 32.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 696 atm) - CH4(g) -94.29 -97.67 -3.38 CH4 + CH4(g) -96.84 -100.22 -3.38 CH4 CO2(g) 2.49 0.23 -2.26 CO2 Pressure 680.6 atm, phi 0.452 - H2(g) -28.57 -31.95 -3.38 H2 + H2(g) -29.21 -32.59 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -6.25 -9.68 -3.43 O2 + O2(g) -4.98 -8.41 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10376,20 +10376,20 @@ H2O(g) 1.26 1.816e+01 0.085 4.984e-01 5.139e-01 1.548e-02 ----------------------------Description of solution---------------------------- pH = 2.968 Charge balance - pe = 11.161 Adjusted to redox equilibrium + pe = 11.479 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1358 Density (g/cm³) = 1.01427 Volume (L) = 1.05189 Activity of water = 0.970 Ionic strength = 1.120e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.747e+00 Temperature (°C) = 100.00 Pressure (atm) = 805.01 Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 16 + Iterations = 23 Total H = 1.099846e+02 Total O = 5.845330e+01 @@ -10402,25 +10402,25 @@ H2O(g) 1.26 1.816e+01 0.085 4.984e-01 5.139e-01 1.548e-02 OH- 1.097e-09 1.051e-09 -8.960 -8.978 -0.018 -8.61 H2O 5.551e+01 9.703e-01 1.744 -0.013 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.690 -97.690 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.239 -100.239 0.000 32.22 C(4) 1.747e+00 CO2 1.746e+00 1.746e+00 0.242 0.242 0.000 31.23 HCO3- 1.120e-03 1.075e-03 -2.951 -2.969 -0.018 26.50 CO3-2 1.867e-10 1.582e-10 -9.729 -9.801 -0.072 -4.65 -H(0) 2.051e-32 - H2 1.026e-32 1.026e-32 -31.989 -31.989 0.000 28.27 -O(0) 4.154e-10 - O2 2.077e-10 2.077e-10 -9.683 -9.682 0.000 31.81 +H(0) 4.729e-33 + H2 2.364e-33 2.365e-33 -32.626 -32.626 0.000 28.27 +O(0) 7.815e-09 + O2 3.907e-09 3.908e-09 -8.408 -8.408 0.000 31.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 805 atm) - CH4(g) -94.26 -97.69 -3.43 CH4 + CH4(g) -96.81 -100.24 -3.43 CH4 CO2(g) 2.56 0.24 -2.32 CO2 Pressure 786.9 atm, phi 0.459 - H2(g) -28.57 -31.99 -3.42 H2 + H2(g) -29.20 -32.63 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.2 atm, phi 0.085 - O2(g) -6.21 -9.68 -3.48 O2 + O2(g) -4.93 -8.41 -3.48 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10476,14 +10476,14 @@ H2O(g) 1.32 2.072e+01 0.080 5.139e-01 5.251e-01 1.122e-02 ----------------------------Description of solution---------------------------- pH = 2.937 Charge balance - pe = 11.189 Adjusted to redox equilibrium + pe = 11.508 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1459 Density (g/cm³) = 1.01734 Volume (L) = 1.04963 Activity of water = 0.970 Ionic strength = 1.204e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.773e+00 Temperature (°C) = 100.00 Pressure (atm) = 937.98 @@ -10502,25 +10502,25 @@ H2O(g) 1.32 2.072e+01 0.080 5.139e-01 5.251e-01 1.122e-02 OH- 1.156e-09 1.107e-09 -8.937 -8.956 -0.019 -8.92 H2O 5.551e+01 9.698e-01 1.744 -0.013 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.717 -97.716 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.266 -100.265 0.000 32.22 C(4) 1.773e+00 CO2 1.772e+00 1.772e+00 0.248 0.248 0.000 32.49 HCO3- 1.204e-03 1.154e-03 -2.919 -2.938 -0.018 26.73 CO3-2 2.086e-10 1.760e-10 -9.681 -9.755 -0.074 -3.47 -H(0) 1.835e-32 - H2 9.174e-33 9.176e-33 -32.037 -32.037 0.000 28.23 -O(0) 4.155e-10 - O2 2.077e-10 2.078e-10 -9.683 -9.682 0.000 31.56 +H(0) 4.230e-33 + H2 2.115e-33 2.116e-33 -32.675 -32.675 0.000 28.23 +O(0) 7.816e-09 + O2 3.908e-09 3.909e-09 -8.408 -8.408 0.000 31.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 938 atm) - CH4(g) -94.22 -97.72 -3.49 CH4 + CH4(g) -96.77 -100.27 -3.49 CH4 CO2(g) 2.64 0.25 -2.39 CO2 Pressure 917.3 atm, phi 0.476 - H2(g) -28.56 -32.04 -3.48 H2 + H2(g) -29.20 -32.67 -3.48 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.7 atm, phi 0.080 - O2(g) -6.15 -9.68 -3.53 O2 + O2(g) -4.87 -8.41 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10576,20 +10576,20 @@ H2O(g) 1.37 2.367e+01 0.077 5.251e-01 5.310e-01 5.886e-03 ----------------------------Description of solution---------------------------- pH = 2.901 Charge balance - pe = 11.222 Adjusted to redox equilibrium + pe = 11.541 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1586 Density (g/cm³) = 1.02070 Volume (L) = 1.04590 Activity of water = 0.970 Ionic strength = 1.310e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.769e+00 Temperature (°C) = 100.00 Pressure (atm) = 1104.33 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.209e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 + Iterations = 22 Total H = 1.099504e+02 Total O = 5.847972e+01 @@ -10602,25 +10602,25 @@ H2O(g) 1.37 2.367e+01 0.077 5.251e-01 5.310e-01 5.886e-03 OH- 1.245e-09 1.190e-09 -8.905 -8.924 -0.019 -9.29 H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 17.94 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.752 -97.752 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.301 -100.301 0.000 32.22 C(4) 1.769e+00 CO2 1.768e+00 1.768e+00 0.247 0.248 0.000 33.93 HCO3- 1.310e-03 1.254e-03 -2.883 -2.902 -0.019 26.99 CO3-2 2.374e-10 1.993e-10 -9.624 -9.701 -0.076 -2.12 -H(0) 1.598e-32 - H2 7.990e-33 7.992e-33 -32.097 -32.097 0.000 28.19 -O(0) 4.155e-10 - O2 2.078e-10 2.078e-10 -9.682 -9.682 0.000 31.26 +H(0) 3.684e-33 + H2 1.842e-33 1.843e-33 -32.735 -32.735 0.000 28.19 +O(0) 7.817e-09 + O2 3.909e-09 3.910e-09 -8.408 -8.408 0.000 31.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1104 atm) - CH4(g) -94.18 -97.75 -3.57 CH4 + CH4(g) -96.73 -100.30 -3.57 CH4 CO2(g) 2.74 0.25 -2.49 CO2 Pressure 1080.7 atm, phi 0.507 - H2(g) -28.56 -32.10 -3.54 H2 + H2(g) -29.19 -32.73 -3.54 H2 H2O(g) 0.26 -0.01 -0.28 H2O Pressure 23.7 atm, phi 0.077 - O2(g) -6.08 -9.68 -3.60 O2 + O2(g) -4.80 -8.41 -3.60 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10676,7 +10676,7 @@ H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03 ----------------------------Description of solution---------------------------- pH = 2.858 Charge balance - pe = 11.262 Adjusted to redox equilibrium + pe = 11.580 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 1753 Density (g/cm³) = 1.02450 Volume (L) = 1.03981 @@ -10689,7 +10689,7 @@ H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03 Pressure (atm) = 1319.07 Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 26 + Iterations = 30 Total H = 1.099524e+02 Total O = 5.837679e+01 @@ -10702,25 +10702,25 @@ H2O(g) 1.43 2.707e+01 0.076 5.310e-01 5.300e-01 -1.018e-03 OH- 1.384e-09 1.321e-09 -8.859 -8.879 -0.020 -9.70 H2O 5.551e+01 9.708e-01 1.744 -0.013 0.000 17.81 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -97.801 -97.801 0.000 32.22 + CH4 0.000e+00 0.000e+00 -100.350 -100.350 0.000 32.22 C(4) 1.717e+00 CO2 1.715e+00 1.716e+00 0.234 0.234 0.000 35.62 HCO3- 1.449e-03 1.385e-03 -2.839 -2.859 -0.020 27.30 CO3-2 2.773e-10 2.312e-10 -9.557 -9.636 -0.079 -0.52 -H(0) 1.339e-32 - H2 6.695e-33 6.697e-33 -32.174 -32.174 0.000 28.14 -O(0) 4.155e-10 - O2 2.077e-10 2.078e-10 -9.682 -9.682 0.000 30.92 +H(0) 3.087e-33 + H2 1.543e-33 1.544e-33 -32.811 -32.811 0.000 28.14 +O(0) 7.817e-09 + O2 3.909e-09 3.910e-09 -8.408 -8.408 0.000 30.92 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1319 atm) - CH4(g) -94.13 -97.80 -3.67 CH4 + CH4(g) -96.68 -100.35 -3.67 CH4 CO2(g) 2.86 0.23 -2.63 CO2 Pressure 1292.0 atm, phi 0.561 - H2(g) -28.55 -32.17 -3.63 H2 + H2(g) -29.18 -32.81 -3.63 H2 H2O(g) 0.32 -0.01 -0.33 H2O Pressure 27.1 atm, phi 0.076 - O2(g) -5.99 -9.68 -3.69 O2 + O2(g) -4.72 -8.41 -3.69 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/ex3.out b/ex3.out index d8fb1be9..e7be435d 100644 --- a/ex3.out +++ b/ex3.out @@ -819,6 +819,6 @@ Reading input data for simulation 6. ------------------------------------ ------------------------------ -End of Run after 0.03 Seconds. +End of Run after 0.02 Seconds. ------------------------------ diff --git a/ex6.out b/ex6.out index 2593c8de..7fcd2355 100644 --- a/ex6.out +++ b/ex6.out @@ -3883,6 +3883,6 @@ Reading input data for simulation 12. ------------------------------------- ------------------------------ -End of Run after 0.47 Seconds. +End of Run after 0.48 Seconds. ------------------------------ diff --git a/ex8.out b/ex8.out index 88ddfa62..cc66bc36 100644 --- a/ex8.out +++ b/ex8.out @@ -301,6 +301,8 @@ Fix_H+ -5.00 -5.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 1.123e-04 Surface charge, eq 2.006e-01 sigma, C/m² @@ -438,6 +440,8 @@ Fix_H+ -5.25 -5.25 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 9.667e-05 Surface charge, eq 1.727e-01 sigma, C/m² @@ -575,6 +579,8 @@ Fix_H+ -5.50 -5.50 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 8.214e-05 Surface charge, eq 1.468e-01 sigma, C/m² @@ -712,6 +718,8 @@ Fix_H+ -5.75 -5.75 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 6.888e-05 Surface charge, eq 1.231e-01 sigma, C/m² @@ -849,6 +857,8 @@ Fix_H+ -6.00 -6.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 5.700e-05 Surface charge, eq 1.019e-01 sigma, C/m² @@ -986,6 +996,8 @@ Fix_H+ -6.25 -6.25 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 4.647e-05 Surface charge, eq 8.304e-02 sigma, C/m² @@ -1123,6 +1135,8 @@ Fix_H+ -6.50 -6.50 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 3.722e-05 Surface charge, eq 6.651e-02 sigma, C/m² @@ -1260,6 +1274,8 @@ Fix_H+ -6.75 -6.75 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 2.911e-05 Surface charge, eq 5.203e-02 sigma, C/m² @@ -1397,6 +1413,8 @@ Fix_H+ -7.00 -7.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 2.201e-05 Surface charge, eq 3.934e-02 sigma, C/m² @@ -1534,6 +1552,8 @@ Fix_H+ -7.25 -7.25 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 1.575e-05 Surface charge, eq 2.814e-02 sigma, C/m² @@ -1671,6 +1691,8 @@ Fix_H+ -7.50 -7.50 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 1.013e-05 Surface charge, eq 1.811e-02 sigma, C/m² @@ -1808,6 +1830,8 @@ Fix_H+ -7.75 -7.75 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 4.962e-06 Surface charge, eq 8.867e-03 sigma, C/m² @@ -1945,6 +1969,8 @@ Fix_H+ -8.00 -8.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 1.787e-08 Surface charge, eq 3.193e-05 sigma, C/m² @@ -2114,6 +2140,8 @@ Fix_H+ -5.00 -5.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 1.124e-04 Surface charge, eq 2.008e-01 sigma, C/m² @@ -2251,6 +2279,8 @@ Fix_H+ -5.25 -5.25 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 9.689e-05 Surface charge, eq 1.731e-01 sigma, C/m² @@ -2388,6 +2418,8 @@ Fix_H+ -5.50 -5.50 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 8.259e-05 Surface charge, eq 1.476e-01 sigma, C/m² @@ -2525,6 +2557,8 @@ Fix_H+ -5.75 -5.75 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 6.970e-05 Surface charge, eq 1.245e-01 sigma, C/m² @@ -2662,6 +2696,8 @@ Fix_H+ -6.00 -6.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 5.821e-05 Surface charge, eq 1.040e-01 sigma, C/m² @@ -2799,6 +2835,8 @@ Fix_H+ -6.25 -6.25 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 4.811e-05 Surface charge, eq 8.597e-02 sigma, C/m² @@ -2936,6 +2974,8 @@ Fix_H+ -6.50 -6.50 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 3.957e-05 Surface charge, eq 7.070e-02 sigma, C/m² @@ -3073,6 +3113,8 @@ Fix_H+ -6.75 -6.75 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 3.287e-05 Surface charge, eq 5.874e-02 sigma, C/m² @@ -3210,6 +3252,8 @@ Fix_H+ -7.00 -7.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 2.819e-05 Surface charge, eq 5.037e-02 sigma, C/m² @@ -3347,6 +3391,8 @@ Fix_H+ -7.25 -7.25 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 2.512e-05 Surface charge, eq 4.488e-02 sigma, C/m² @@ -3484,6 +3530,8 @@ Fix_H+ -7.50 -7.50 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 2.288e-05 Surface charge, eq 4.088e-02 sigma, C/m² @@ -3621,6 +3669,8 @@ Fix_H+ -7.75 -7.75 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 2.080e-05 Surface charge, eq 3.717e-02 sigma, C/m² @@ -3758,6 +3808,8 @@ Fix_H+ -8.00 -8.00 0.00 ------------------------------Surface composition------------------------------ +Diffuse Double Layer Surface-Complexation Model + Hfo 1.854e-05 Surface charge, eq 3.313e-02 sigma, C/m² diff --git a/ex9.out b/ex9.out index 377da793..dc608143 100644 --- a/ex9.out +++ b/ex9.out @@ -1355,6 +1355,6 @@ Reading input data for simulation 3. ------------------------------------ ------------------------------ -End of Run after 0.05 Seconds. +End of Run after 0.04 Seconds. ------------------------------