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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@9630 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2015-05-09 18:34:15 +00:00
parent 42af3ac27e
commit 5d0110a8d2
18 changed files with 2720 additions and 2540 deletions
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25
Makefile
View File

@ -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
#

3
Makefile.old
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@ -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=

2
ex10.out
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@ -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.
------------------------------

2
ex12.out
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@ -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.
------------------------------

6
ex13a.out
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@ -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.
------------------------------

4
ex14.out
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@ -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

2
ex15.out
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@ -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.
-------------------------------

2
ex15a.out
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@ -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.
-------------------------------

2
ex15b.out
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@ -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.
-------------------------------

238
ex17.out
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@ -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.

4414
ex17b.out
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2
ex20a.out
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@ -451,6 +451,6 @@ Reading input data for simulation 4.
------------------------------------
------------------------------
End of Run after 0.15 Seconds.
End of Run after 0.16 Seconds.
------------------------------

2
ex21.out
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@ -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.
-------------------------------

498
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2
ex3.out
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@ -819,6 +819,6 @@ Reading input data for simulation 6.
------------------------------------
------------------------------
End of Run after 0.03 Seconds.
End of Run after 0.02 Seconds.
------------------------------

2
ex6.out
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@ -3883,6 +3883,6 @@ Reading input data for simulation 12.
-------------------------------------
------------------------------
End of Run after 0.47 Seconds.
End of Run after 0.48 Seconds.
------------------------------

52
ex8.out
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@ -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

2
ex9.out
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@ -1355,6 +1355,6 @@ Reading input data for simulation 3.
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End of Run after 0.05 Seconds.
End of Run after 0.04 Seconds.
------------------------------