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Merge commit '4b937c611657c62e7ad1323f73fd6bd9101ba994'

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Darth Vader 2023-05-28 19:59:00 +00:00
commit 66386d144c
49 changed files with 25909 additions and 25683 deletions
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97
phreeqc3-examples/CMakeLists.txt
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@ -116,163 +116,196 @@ configure_file (
# #
# ex1 # ex1
configure_file(ex1 ex1 COPYONLY)
add_test(NAME examples.ex1 add_test(NAME examples.ex1
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex1 ex1.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex1.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex1 ex1.out ../database/phreeqc.dat ex1.log
) )
# ex2 # ex2
configure_file(ex2 ex2 COPYONLY)
add_test(NAME examples.ex2 add_test(NAME examples.ex2
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2 ex2.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2 ex2.out ../database/phreeqc.dat ex2.log
) )
# ex2b # ex2b
configure_file(ex2b ex2b COPYONLY)
add_test(NAME examples.ex2b add_test(NAME examples.ex2b
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex2b ex2b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex2b.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex2b ex2b.out ../database/phreeqc.dat ex2b.log
) )
# ex3 # ex3
configure_file(ex3 ex3 COPYONLY)
add_test(NAME examples.ex3 add_test(NAME examples.ex3
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex3 ex3.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex3.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex3 ex3.out ../database/phreeqc.dat ex3.log
) )
# ex4 # ex4
configure_file(ex4 ex4 COPYONLY)
add_test(NAME examples.ex4 add_test(NAME examples.ex4
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex4 ex4.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex4.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex4 ex4.out ../database/phreeqc.dat ex4.log
) )
# ex5 # ex5
configure_file(ex5 ex5 COPYONLY)
add_test(NAME examples.ex5 add_test(NAME examples.ex5
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex5 ex5.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex5.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex5 ex5.out ../database/phreeqc.dat ex5.log
) )
# ex6 # ex6
configure_file(ex6 ex6 COPYONLY)
add_test(NAME examples.ex6 add_test(NAME examples.ex6
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex6 ex6.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex6.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex6 ex6.out ../database/phreeqc.dat ex6.log
) )
# ex7 # ex7
configure_file(ex7 ex7 COPYONLY)
add_test(NAME examples.ex7 add_test(NAME examples.ex7
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex7 ex7.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex7.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex7 ex7.out ../database/phreeqc.dat ex7.log
) )
# ex8 # ex8
configure_file(ex8 ex8 COPYONLY)
add_test(NAME examples.ex8 add_test(NAME examples.ex8
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex8 ex8.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex8.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex8 ex8.out ../database/phreeqc.dat ex8.log
) )
# ex9 # ex9
configure_file(ex9 ex9 COPYONLY)
add_test(NAME examples.ex9 add_test(NAME examples.ex9
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex9 ex9.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex9.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex9 ex9.out ../database/phreeqc.dat ex9.log
) )
# ex10 # ex10
configure_file(ex10 ex10 COPYONLY)
add_test(NAME examples.ex10 add_test(NAME examples.ex10
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex10 ex10.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex10.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex10 ex10.out ../database/phreeqc.dat ex10.log
) )
# ex11 # ex11
configure_file(ex11 ex11 COPYONLY)
add_test(NAME examples.ex11 add_test(NAME examples.ex11
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex11 ex11.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex11.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex11 ex11.out ../database/phreeqc.dat ex11.log
) )
# ex12 # ex12
configure_file(ex12 ex12 COPYONLY)
add_test(NAME examples.ex12 add_test(NAME examples.ex12
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12 ex12.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12 ex12.out ../database/phreeqc.dat ex12.log
) )
# ex12a # ex12a
configure_file(ex12a ex12a COPYONLY)
add_test(NAME examples.ex12a add_test(NAME examples.ex12a
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex12a ex12a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex12a.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex12a ex12a.out ../database/phreeqc.dat ex12a.log
) )
# ex13a # ex13a
configure_file(ex13a ex13a COPYONLY)
add_test(NAME examples.ex13a add_test(NAME examples.ex13a
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13a ex13a.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13a.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13a ex13a.out ../database/phreeqc.dat ex13a.log
) )
# ex13b # ex13b
configure_file(ex13b ex13b COPYONLY)
add_test(NAME examples.ex13b add_test(NAME examples.ex13b
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13b ex13b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13b.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13b ex13b.out ../database/phreeqc.dat ex13b.log
) )
# ex13c # ex13c
configure_file(ex13c ex13c COPYONLY)
add_test(NAME examples.ex13c add_test(NAME examples.ex13c
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13c ex13c.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13c.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13c ex13c.out ../database/phreeqc.dat ex13c.log
) )
# ex13ac # ex13ac
configure_file(ex13ac ex13ac COPYONLY)
add_test(NAME examples.ex13ac add_test(NAME examples.ex13ac
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex13ac ex13ac.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex13ac.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex13ac ex13ac.out ../database/phreeqc.dat ex13ac.log
) )
# ex14 # ex14
configure_file(ex14 ex14 COPYONLY)
add_test(NAME examples.ex14 add_test(NAME examples.ex14
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex14 ex14.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex14.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex14 ex14.out ../database/phreeqc.dat ex14.log
) )
# ex15 # ex15
configure_file(ex15 ex15 COPYONLY)
configure_file(ex15.dat ex15.dat COPYONLY)
add_test(NAME examples.ex15 add_test(NAME examples.ex15
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15 ex15.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15 ex15.out ../examples/ex15.dat ex15.log
) )
# ex15a # ex15a
configure_file(ex15a ex15a COPYONLY)
add_test(NAME examples.ex15a add_test(NAME examples.ex15a
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15a ex15a.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15a.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15a ex15a.out ../examples/ex15.dat ex15a.log
) )
# ex15b # ex15b
configure_file(ex15b ex15b COPYONLY)
add_test(NAME examples.ex15b add_test(NAME examples.ex15b
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex15b ex15b.out ${PROJECT_SOURCE_DIR}/examples/ex15.dat ex15b.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex15b ex15b.out ../examples/ex15.dat ex15b.log
) )
# ex16 # ex16
configure_file(ex16 ex16 COPYONLY)
add_test(NAME examples.ex16 add_test(NAME examples.ex16
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex16 ex16.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex16.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex16 ex16.out ../database/phreeqc.dat ex16.log
) )
# ex17 # ex17
configure_file(ex17 ex17 COPYONLY)
add_test(NAME examples.ex17 add_test(NAME examples.ex17
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17 ex17.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17 ex17.out ../database/pitzer.dat ex17.log
) )
# ex17b # ex17b
configure_file(ex17b ex17b COPYONLY)
add_test(NAME examples.ex17b add_test(NAME examples.ex17b
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex17b ex17b.out ${PROJECT_SOURCE_DIR}/database/pitzer.dat ex17b.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex17b ex17b.out ../database/pitzer.dat ex17b.log
) )
# ex18 # ex18
configure_file(ex18 ex18 COPYONLY)
add_test(NAME examples.ex18 add_test(NAME examples.ex18
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex18 ex18.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex18.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex18 ex18.out ../database/phreeqc.dat ex18.log
) )
# ex19 # ex19
configure_file(ex19 ex19 COPYONLY)
add_test(NAME examples.ex19 add_test(NAME examples.ex19
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19 ex19.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19 ex19.out ../database/phreeqc.dat ex19.log
) )
# ex19b # ex19b
configure_file(ex19b ex19b COPYONLY)
add_test(NAME examples.ex19b add_test(NAME examples.ex19b
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex19b ex19b.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex19b.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex19b ex19b.out ../database/phreeqc.dat ex19b.log
) )
# ex20a # ex20a
configure_file(ex20a ex20a COPYONLY)
add_test(NAME examples.ex20a add_test(NAME examples.ex20a
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20a ex20a.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20a.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20a ex20a.out ../database/iso.dat ex20a.log
) )
# ex20b # ex20b
configure_file(ex20b ex20b COPYONLY)
add_test(NAME examples.ex20b add_test(NAME examples.ex20b
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex20b ex20b.out ${PROJECT_SOURCE_DIR}/database/iso.dat ex20b.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex20b ex20b.out ../database/iso.dat ex20b.log
) )
# ex21 # ex21
configure_file(ex21 ex21 COPYONLY)
add_test(NAME examples.ex21 add_test(NAME examples.ex21
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex21 ex21.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex21.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex21 ex21.out ../database/phreeqc.dat ex21.log
) )
# ex22 # ex22
configure_file(ex22 ex22 COPYONLY)
add_test(NAME examples.ex22 add_test(NAME examples.ex22
COMMAND $<TARGET_FILE:phreeqc> ${PROJECT_SOURCE_DIR}/examples/ex22 ex22.out ${PROJECT_SOURCE_DIR}/database/phreeqc.dat ex22.log COMMAND $<TARGET_FILE:phreeqc> ../examples/ex22 ex22.out ../database/phreeqc.dat ex22.log
) )
# Note when setting labels we can't use the following: # Note when setting labels we can't use the following:

286
phreeqc3-examples/ex1.out
View File

@ -111,7 +111,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
N(-3) 1.724e-06 1.724e-06 N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06 N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01 Na 4.854e-01 4.854e-01
O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g) O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02 S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05 Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08 U 1.437e-08 1.437e-08
@ -120,202 +120,210 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52630 Specific Conductance (µS/cm, 25°C) = 52731
Density (g/cm³) = 1.02323 Density (g/cm³) = 1.02327
Volume (L) = 1.01282 Volume (L) = 1.01279
Viscosity (mPa s) = 0.95702
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.747e-01 Ionic strength (mol/kgw) = 6.741e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.182e-03 Total carbon (mol/kg) = 2.239e-03
Total CO2 (mol/kg) = 2.182e-03 Total CO2 (mol/kg) = 2.239e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04 Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7 Iterations = 7
Total H = 1.110147e+02 Total H = 1.110148e+02
Total O = 5.563054e+01 Total O = 5.563071e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
N(-3)/N(5) 4.6750 0.2766 N(-3)/N(5) 4.6754 0.2766
O(-2)/O(0) 12.4062 0.7339 O(-2)/O(0) 12.4061 0.7339
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.182e-03 C(4) 2.239e-03
HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98 HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80 NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00
MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88 CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96
CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40
CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -1.97 CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43
CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43 UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0)
UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0)
UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0)
MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0)
MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0)
UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) (CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87
(CO2)2 3.015e-12 3.522e-12 -11.521 -11.453 0.067 68.87 FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0)
FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0)
FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60
CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0) CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0)
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79 MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79
MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89 HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.492e-19 Fe(2) 6.471e-19
Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71
FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97 FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97
FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0) FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0)
FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0) FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0)
FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0) FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0) Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0) Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0)
Fe(3) 3.711e-08 Fe(3) 3.711e-08
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0) Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0) Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0) FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0) Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0) Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0) Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0)
FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0)
Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0) Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0)
Mn(2) 3.773e-09 Mn(2) 3.773e-09
Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -16.36 Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36
MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79 MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79
MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0) MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0)
MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54 MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54
MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89 MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89
MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0) MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0)
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0) MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0)
Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0) Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0)
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
Mn(3) 5.279e-26 Mn(3) 5.274e-26
Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0) Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44 NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44
NH3 7.326e-08 8.557e-08 -7.135 -7.068 0.067 24.42 NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42
NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98 NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39
N(5) 4.847e-06 N(5) 4.847e-06
NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.29 NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
Na 4.854e-01 Na 4.854e-01
Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50 Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80 NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00
NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88 NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0)
NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) O(0) 4.377e-04
O(0) 4.376e-04 O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49 SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98 KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39
MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54 HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54
FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0) CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0) FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0)
FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97 Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0)
FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0) FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97
FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0) FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 1.088e-21 U(4) 9.204e-22
U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (0) U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0)
U(OH)4 1.738e-25 2.030e-25 -24.760 -24.692 0.067 (0) U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0)
U+4 0.000e+00 0.000e+00 -46.972 -49.000 -2.028 (0) U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0)
U(5) 1.707e-18 U(5) 1.445e-18
UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0) UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0)
U(6) 1.437e-08 U(6) 1.437e-08
UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0) UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0)
UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0) UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0)
UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0) UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0)
UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0) UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0)
UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -0.507 (0) UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0)
(UO2)2(OH)2+2 1.973e-21 6.139e-22 -20.705 -21.212 -0.507 (0) (UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0)
(UO2)3(OH)5+ 3.387e-23 2.530e-23 -22.470 -22.597 -0.127 (0) (UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.93 -5.20 -4.28 CaSO4 Anhydrite -0.96 -5.24 -4.28 CaSO4
Aragonite 0.61 -7.73 -8.34 CaCO3 Aragonite 0.64 -7.70 -8.34 CaCO3
Calcite 0.75 -7.73 -8.48 CaCO3 Arcanite -5.12 -7.00 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4
CO2(g) -3.39 -4.86 -1.47 CO2 CO2(g) -3.37 -4.83 -1.47 CO2
Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.55 62.58 61.03 Mn3O4 Hausmannite 1.55 62.58 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3 Hematite 14.17 10.17 -4.01 Fe2O3
Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6 Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O
Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O
Manganite 2.39 27.73 25.34 MnOOH Manganite 2.39 27.73 25.34 MnOOH
Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O
NH3(g) -8.86 -7.07 1.80 NH3 Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.10 7.10 15.20 Mn(OH)2 Pyrochroite -8.10 7.10 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.30 -14.43 -11.13 MnCO3 Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.17 -24.06 -10.89 FeCO3 Siderite -13.14 -24.03 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl Sylvite -3.53 -2.63 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2
Uraninite -12.65 -16.14 -3.49 UO2 Thenardite -3.25 -3.56 -0.30 Na2SO4
Uraninite -12.72 -16.21 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -328,7 +336,3 @@ End of simulation.
Reading input data for simulation 2. Reading input data for simulation 2.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.015 Seconds.
-------------------------------

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@ -59,17 +59,16 @@ Initial solution 0. CaCl2
pH = 6.995 Charge balance pH = 6.995 Charge balance
pe = 13.632 Equilibrium with O2(g) pe = 13.632 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 152 Specific Conductance (µS/cm, 25°C) = 152
Density (g/cm³) = 0.99710 Density (g/cm³) = 0.99710
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89067
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.800e-03 Ionic strength (mol/kgw) = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.950e-20 Total alkalinity (eq/kg) = 2.687e-21
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00 Electrical balance (eq) = 4.260e-18
Temperature (°C) = 25.00
Electrical balance (eq) = 4.519e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4 Iterations = 4
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -78,16 +77,17 @@ Initial solution 0. CaCl2
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.058e-07 1.012e-07 -6.976 -6.995 -0.019 0.00 H+ 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 0.00
OH- 1.049e-07 1.000e-07 -6.979 -7.000 -0.021 -4.10 OH- 1.049e-07 1.001e-07 -6.979 -7.000 -0.021 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
Ca 6.000e-04 Ca 6.000e-04
Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10 Ca+2 6.000e-04 4.983e-04 -3.222 -3.302 -0.081 -18.10
CaOH+ 8.569e-10 8.174e-10 -9.067 -9.088 -0.020 (0) CaOH+ 8.570e-10 8.175e-10 -9.067 -9.087 -0.020 (0)
Cl 1.200e-03 Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08 Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
O(0) 5.351e-04 O(0) 5.351e-04
@ -118,26 +118,25 @@ Initial solution 1. Initial solution for column
pH = 6.997 Charge balance pH = 6.997 Charge balance
pe = 13.630 Equilibrium with O2(g) pe = 13.630 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 145 Specific Conductance (µS/cm, 25°C) = 145
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89020
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.200e-03 Ionic strength (mol/kgw) = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.247e-19 Total alkalinity (eq/kg) = -9.247e-19
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -9.243e-17 Electrical balance (eq) = -9.243e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3 (7 overall)
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.551035e+01 Total O = 5.551035e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00 H+ 1.045e-07 1.007e-07 -6.981 -6.997 -0.016 0.00
OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10 OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10
@ -211,7 +210,7 @@ Reading input data for simulation 3.
reset false reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
------------------------------- WARNING:
End of Run after 1.969 Seconds. Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...
-------------------------------

96
phreeqc3-examples/ex11trn.sel
View File

@ -52,51 +52,51 @@
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10
phreeqc3-examples/ex12.out
View File

@ -52,7 +52,11 @@ Reading input data for simulation 1.
reset false reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. 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. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
------------------------------- WARNING:
End of Run after 0.695 Seconds. Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
-------------------------------
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...

124
phreeqc3-examples/ex12.sel
View File

@ -2,7 +2,8 @@
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@ -62,63 +63,64 @@
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5.49999 2.918449214332e-03 2.907143229927e-03 2.399709285587e+01 5.894176946330e-01 5.16666 7.158752063679e-03 7.134045500772e-03 2.399286595323e+01 8.331126368302e-01
5.83333 1.138722696040e-03 1.133812460274e-03 2.399886618691e+01 4.099979928623e-01 5.49999 2.918449214332e-03 2.907143229950e-03 2.399709285587e+01 5.894176946330e-01
6.16666 4.254688736287e-04 4.234417524551e-04 2.399957655782e+01 2.803568840130e-01 5.83333 1.138722696040e-03 1.133812460283e-03 2.399886618691e+01 4.099979928623e-01
6.49999 1.523139982618e-04 1.515173752161e-04 2.399984848234e+01 1.884293356575e-01 6.16666 4.254688736287e-04 4.234417524586e-04 2.399957655782e+01 2.803568840130e-01
6.83333 5.227267557720e-05 5.197429168579e-05 2.399994802552e+01 1.244625136586e-01 6.49999 1.523139982618e-04 1.515173752174e-04 2.399984848234e+01 1.884293356575e-01
7.16666 1.720732480116e-05 1.710067686693e-05 2.399998289920e+01 8.078763518550e-02 6.83333 5.227267557720e-05 5.197429168621e-05 2.399994802552e+01 1.244625136586e-01
7.49999 5.436192373459e-06 5.399780020706e-06 2.399999460014e+01 5.153271367857e-02 7.16666 1.720732480116e-05 1.710067686707e-05 2.399998289920e+01 8.078763518550e-02
7.83333 1.649130959657e-06 1.637243353841e-06 2.399999836271e+01 3.231654723820e-02 7.49999 5.436192373459e-06 5.399780020750e-06 2.399999460014e+01 5.153271367857e-02
8.16666 4.806491381349e-07 4.769347036498e-07 2.399999952304e+01 1.995365519989e-02 7.83333 1.649130959657e-06 1.637243353855e-06 2.399999836271e+01 3.231654723820e-02
8.49999 1.346725366297e-07 1.335606226384e-07 2.399999986642e+01 1.218958904341e-02 8.16666 4.806491381349e-07 4.769347036536e-07 2.399999952304e+01 1.995365519989e-02
8.83332 3.634765898121e-08 3.602792250397e-08 2.399999996396e+01 7.477287156792e-03 8.49999 1.346725366297e-07 1.335606226395e-07 2.399999986642e+01 1.218958904341e-02
9.16666 9.688623034758e-09 9.597781456108e-09 2.399999999040e+01 4.798487471579e-03 8.83332 3.634765898121e-08 3.602792250425e-08 2.399999996396e+01 7.477287156792e-03
9.49999 3.521368975345e-09 3.486221174468e-09 2.399999999651e+01 3.529761278079e-03 9.16666 9.688623034758e-09 9.597781456181e-09 2.399999999040e+01 4.798487471579e-03
9.83332 5.266906600210e-09 5.215747970437e-09 2.399999999478e+01 3.350250042338e-03 9.49999 3.521368975345e-09 3.486221174492e-09 2.399999999651e+01 3.529761278079e-03
10.1667 1.826871464229e-08 1.810246493761e-08 2.399999998189e+01 4.187235209478e-03 9.83332 5.266906600210e-09 5.215747970469e-09 2.399999999478e+01 3.350250042338e-03
10.5 6.734356349056e-08 6.676736728795e-08 2.399999993323e+01 6.195716015130e-03 10.1667 1.826871464229e-08 1.810246493771e-08 2.399999998189e+01 4.187235209478e-03
10.8333 2.402639314420e-07 2.383343475316e-07 2.399999976165e+01 9.768664014259e-03 10.5 6.734356349056e-08 6.676736728834e-08 2.399999993323e+01 6.195716015130e-03
11.1667 8.242843018529e-07 8.180891310040e-07 2.399999918189e+01 1.557505013667e-02 10.8333 2.402639314420e-07 2.383343475330e-07 2.399999976165e+01 9.768664014259e-03
11.5 2.716922549622e-06 2.697877300163e-06 2.399999730209e+01 2.462264894765e-02 11.1667 8.242843018529e-07 8.180891310089e-07 2.399999918189e+01 1.557505013667e-02
11.8333 8.598959192629e-06 8.542946913445e-06 2.399999145700e+01 3.834165440595e-02 11.5 2.716922549622e-06 2.697877300180e-06 2.399999730209e+01 2.462264894765e-02
12.1667 2.611819663843e-05 2.596074280433e-05 2.399997403917e+01 5.868305693760e-02 11.8333 8.598959192629e-06 8.542946913497e-06 2.399999145700e+01 3.834165440595e-02
12.5 7.608967015818e-05 7.566701745557e-05 2.399992433285e+01 8.822247450201e-02 12.1667 2.611819663843e-05 2.596074280449e-05 2.399997403917e+01 5.868305693760e-02
12.8333 2.124941138159e-04 2.114118449108e-04 2.399978858796e+01 1.302558794738e-01 12.5 7.608967015818e-05 7.566701745603e-05 2.399992433285e+01 8.822247450201e-02
13.1667 5.685367828663e-04 5.658959587642e-04 2.399943410375e+01 1.888688939345e-01 12.8333 2.124941138159e-04 2.114118449121e-04 2.399978858796e+01 1.302558794738e-01
13.5 1.456506511045e-03 1.450373187812e-03 2.399854962640e+01 2.689568433456e-01 13.1667 5.685367828663e-04 5.658959587677e-04 2.399943410375e+01 1.888688939345e-01
13.8333 3.570772369452e-03 3.557230846941e-03 2.399644276858e+01 3.761696764504e-01 13.5 1.456506511045e-03 1.450373187820e-03 2.399854962640e+01 2.689568433456e-01
14.1667 8.372702446682e-03 8.344318209058e-03 2.399165568100e+01 5.167554989993e-01 13.8333 3.570772369452e-03 3.557230846963e-03 2.399644276858e+01 3.761696764504e-01
14.5 1.876668623423e-02 1.871028306249e-02 2.398128971588e+01 6.972801618698e-01 14.1667 8.372702446682e-03 8.344318209107e-03 2.399165568100e+01 5.167554989993e-01
14.8333 4.018855158439e-02 4.008246069508e-02 2.395991753791e+01 9.242091443387e-01 14.5 1.876668623423e-02 1.871028306260e-02 2.398128971588e+01 6.972801618698e-01
15.1667 8.218587185627e-02 8.199729506133e-02 2.391800270314e+01 1.203352315083e+00 14.8333 4.018855158439e-02 4.008246069530e-02 2.395991753791e+01 9.242091443387e-01
15.5 1.604262488969e-01 1.601100284707e-01 2.383988996926e+01 1.539191520809e+00 15.1667 8.218587185627e-02 8.199729506176e-02 2.391800270314e+01 1.203352315083e+00
15.8333 2.987859018573e-01 2.982865097082e-01 2.370171348750e+01 1.934133647612e+00 15.5 1.604262488969e-01 1.601100284715e-01 2.383988996926e+01 1.539191520809e+00
16.1667 5.307585250720e-01 5.300169112920e-01 2.346998308535e+01 2.387754908519e+00 15.8333 2.987859018573e-01 2.982865097096e-01 2.370171348749e+01 1.934133647612e+00
16.5 8.989956902916e-01 8.979611508040e-01 2.310203884529e+01 2.896121734266e+00 16.1667 5.307585250720e-01 5.300169112942e-01 2.346998308535e+01 2.387754908519e+00
16.8333 1.451582042996e+00 1.450226361448e+00 2.254977363415e+01 3.451285434102e+00 16.5 8.989956902916e-01 8.979611508073e-01 2.310203884528e+01 2.896121734266e+00
17.1666 2.233972730862e+00 2.232300602870e+00 2.176769939235e+01 4.041047732562e+00 16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00
17.5 3.276610346604e+00 3.274658958326e+00 2.072534103672e+01 4.649079608378e+00 17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00
17.8333 4.580032365347e+00 4.577856581111e+00 1.942214341403e+01 5.255445898757e+00 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00
18.1666 6.101263069883e+00 6.098911107791e+00 1.790108888776e+01 5.837544906627e+00 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00
18.5 7.746550873541e+00 7.744044086572e+00 1.625595590971e+01 6.371420572385e+00 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888776e+01 5.837544906627e+00
18.8333 9.375124349924e+00 9.372456106626e+00 1.462754389062e+01 6.833351769771e+00 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572386e+00
19.1666 1.081616435699e+01 1.081332243662e+01 1.318667756165e+01 7.201577340318e+00 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00
19.5 1.189711477283e+01 1.189411416970e+01 1.210588582945e+01 7.457984760712e+00 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00
19.8333 1.247718192302e+01 1.247408415260e+01 1.152591584705e+01 7.589581188890e+00 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582944e+01 7.457984760712e+00
19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00

12
phreeqc3-examples/ex12a.out
View File

@ -113,6 +113,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN 2080 RETURN
END END
WARNING:
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
SELECTED_OUTPUT SELECTED_OUTPUT
active false # See also PRINT; selected_output false active false # See also PRINT; selected_output false
SOLUTION 1-57 24.0 mM KNO3 SOLUTION 1-57 24.0 mM KNO3
@ -134,6 +138,10 @@ WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: No dispersivities were read; disp = 0 assumed. WARNING: No dispersivities were read; disp = 0 assumed.
active true # See also PRINT; selected_output false active true # See also PRINT; selected_output false
END END
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
SOLUTION # Initial solution calculation for pure water SOLUTION # Initial solution calculation for pure water
PRINT PRINT
reset false # Initial solution calculation not printed reset false # Initial solution calculation not printed
@ -164,7 +172,3 @@ WARNING: No dispersivities were read; disp = 0 assumed.
7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09 7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09
8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
-------------------------------
End of Run after 0.619 Seconds.
-------------------------------

162
phreeqc3-examples/ex12a.sel
View File

@ -1,4 +1,5 @@
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
@ -19,26 +20,27 @@
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 1.686181418415e+01 1.686133609178e+01 7.138663899864e+00 2.011377529321e+01 4.381717835986e-06 5.068336357331e-04 0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 -2.401100845928e-11 -2.401057130896e-11
1.5 6.421492325960e+00 6.419558988183e+00 1.758044099843e+01 1.294968671941e+01 1.730376475377e-05 5.127073405375e-04 0.5 1.686181418415e+01 1.686133609178e+01 7.138663899854e+00 2.011377529319e+01 4.381717848272e-06 5.068336357383e-04
2.5 1.759908541854e+00 1.758534659754e+00 2.224146533045e+01 7.342808261289e+00 3.561257293184e-05 9.186006161569e-05 1.5 6.421492325960e+00 6.419558988193e+00 1.758044099841e+01 1.294968671941e+01 1.730376475858e-05 5.127073405275e-04
3.5 3.571924631562e-01 3.567054178249e-01 2.364329457694e+01 3.623408283677e+00 4.959925524361e-05 -3.682506955192e-05 2.5 1.759908541854e+00 1.758534659760e+00 2.224146533044e+01 7.342808261289e+00 3.561257293223e-05 9.186006160917e-05
4.5 5.490209781371e-02 5.479279662390e-02 2.394520720114e+01 1.538555967128e+00 5.006313596799e-05 -1.968447681390e-05 3.5 3.571924631562e-01 3.567054178267e-01 2.364329457694e+01 3.623408283677e+00 4.959925524357e-05 -3.682506955372e-05
5.5 6.484238380348e-03 6.467124486967e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484583e-06 4.5 5.490209781371e-02 5.479279662420e-02 2.394520720114e+01 1.538555967128e+00 5.006313596798e-05 -1.968447681420e-05
6.5 5.926340095484e-04 5.906785140003e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767750e-07 5.5 6.484238380348e-03 6.467124487003e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484619e-06
7.5 4.190926756604e-05 4.174299654809e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491533e-08 6.5 5.926340095484e-04 5.906785140034e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767781e-07
8.5 2.276345750780e-06 2.265781717003e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693054e-09 7.5 4.190926756604e-05 4.174299654829e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491554e-08
9.5 1.396593677778e-07 1.389123928270e-07 2.399999986118e+01 2.055609847092e-03 8.5 2.276345750780e-06 2.265781717013e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693064e-09
10.5 1.138869021831e-06 1.133447609647e-06 2.399999886664e+01 4.374443607422e-03 9.5 1.396593677778e-07 1.389123928276e-07 2.399999986118e+01 2.055609847092e-03
11.5 2.090811414205e-05 2.082226931291e-05 2.399997917780e+01 2.044715368546e-02 10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
12.5 2.951795282278e-04 2.941575641991e-04 2.399970584241e+01 7.995922685932e-02 11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
13.5 3.221164570742e-03 3.212049565180e-03 2.399678795014e+01 2.567109777338e-01 12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
14.5 2.715473190226e-02 2.709461903664e-02 2.397290538002e+01 6.850286499837e-01 13.5 3.221164570742e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01
15.5 1.753541123879e-01 1.750694114102e-01 2.382493058642e+01 1.533872870595e+00 14.5 2.715473190226e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01
16.5 8.525032220200e-01 8.515834471021e-01 2.314841654903e+01 2.902126148036e+00 15.5 1.753541123879e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00
17.5 3.032149931402e+00 3.030261194913e+00 2.096973880001e+01 4.663139220088e+00 16.5 8.525032220200e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00
18.5 7.550952821146e+00 7.548456392614e+00 1.645154360353e+01 6.385483516912e+00 17.5 3.032149931402e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00
19.5 1.235834674495e+01 1.235529368930e+01 1.164470631042e+01 7.468268986450e+00 18.5 7.550952821146e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00
19.5 1.235834674495e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
@ -99,64 +101,64 @@
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136455e+00 2.269804666232e+01 0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136453e+00 2.269804666232e+01
0.5 1.732877230198e+01 1.732818349807e+01 6.671816494274e+00 2.011806700220e+01 9.000883903140e-08 3.998622944698e-05 0.5 1.732877230198e+01 1.732818349806e+01 6.671816494266e+00 2.011806700219e+01 9.000885020996e-08 3.998622945188e-05
0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398540e+01 1.760855984597e+01 0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984596e+01
1.16667 9.764783869793e+00 9.763295612550e+00 1.423670437489e+01 1.521226338239e+01 1.16667 9.764783869793e+00 9.763295612556e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979954453e+00 6.875203671268e+00 1.712479631574e+01 1.296594983171e+01 1.040652460309e-06 5.706265745225e-05 1.5 6.876979954453e+00 6.875203671277e+00 1.712479631572e+01 1.296594983170e+01 1.040652464979e-06 5.706265744324e-05
1.83333 4.633445178532e+00 4.631592230621e+00 1.936840775692e+01 1.089878644682e+01 1.83333 4.633445178532e+00 4.631592230631e+00 1.936840775690e+01 1.089878644682e+01
2.16667 2.983957613764e+00 2.982233846709e+00 2.101776614198e+01 9.031332911156e+00 2.16667 2.983957613764e+00 2.982233846718e+00 2.101776614197e+01 9.031332911154e+00
2.5 1.835670035272e+00 1.834219344978e+00 2.216578064518e+01 7.375218041926e+00 3.202792295669e-06 1.617537639093e-05 2.5 1.835670035272e+00 1.834219344985e+00 2.216578064517e+01 7.375218041925e+00 3.202792296072e-06 1.617537638391e-05
2.83333 1.078309641703e+00 1.077193213976e+00 2.292280677774e+01 5.933464823770e+00 2.83333 1.078309641703e+00 1.077193213981e+00 2.292280677774e+01 5.933464823770e+00
3.16667 6.047271172834e-01 6.039348411878e-01 2.339606515204e+01 4.701369003158e+00 3.16667 6.047271172834e-01 6.039348411910e-01 2.339606515204e+01 4.701369003158e+00
3.5 3.237687663205e-01 3.232468743662e-01 2.367675312023e+01 3.667790507030e+00 5.217031890564e-06 -3.366526093211e-06 3.5 3.237687663205e-01 3.232468743681e-01 2.367675312023e+01 3.667790507030e+00 5.217031890525e-06 -3.366526095183e-06
3.83333 1.655091653734e-01 1.651883636801e-01 2.383481163211e+01 2.816693051605e+00 3.83333 1.655091653734e-01 1.651883636812e-01 2.383481163211e+01 2.816693051605e+00
4.16667 8.080184009388e-02 8.061704168636e-02 2.391938295510e+01 2.128765894912e+00 4.16667 8.080184009388e-02 8.061704168694e-02 2.391938295510e+01 2.128765894912e+00
4.5 3.768529738011e-02 3.758518697799e-02 2.396241481061e+01 1.582979760725e+00 5.639342371778e-06 -2.476867167992e-06 4.5 3.768529738011e-02 3.758518697828e-02 2.396241481061e+01 1.582979760725e+00 5.639342371762e-06 -2.476867168276e-06
4.83333 1.679748179371e-02 1.674633341890e-02 2.398325366481e+01 1.157961083143e+00 4.83333 1.679748179371e-02 1.674633341903e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658672534e-03 7.133952391592e-03 2.399286604633e+01 8.331082803358e-01 5.16667 7.158658672534e-03 7.133952391650e-03 2.399286604633e+01 8.331082803358e-01
5.5 2.918406916536e-03 2.907101078191e-03 2.399709289802e+01 5.894142528792e-01 4.455972089243e-06 -4.912290758068e-07 5.5 2.918406916536e-03 2.907101078214e-03 2.399709289802e+01 5.894142528792e-01 4.455972089240e-06 -4.912290758305e-07
5.83333 1.138704483513e-03 1.133794318814e-03 2.399886620505e+01 4.099953343115e-01 5.83333 1.138704483513e-03 1.133794318824e-03 2.399886620505e+01 4.099953343115e-01
6.16667 4.254614091982e-04 4.234343206106e-04 2.399957656525e+01 2.803548753978e-01 6.16667 4.254614091982e-04 4.234343206141e-04 2.399957656525e+01 2.803548753978e-01
6.5 1.523110828883e-04 1.515144739596e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673435e-08 6.5 1.523110828883e-04 1.515144739609e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673560e-08
6.83333 5.227158933236e-05 5.197321123209e-05 2.399994802660e+01 1.244614394111e-01 6.83333 5.227158933236e-05 5.197321123251e-05 2.399994802660e+01 1.244614394111e-01
7.16667 1.720693831522e-05 1.710029263492e-05 2.399998289958e+01 8.078687428985e-02 7.16667 1.720693831522e-05 1.710029263506e-05 2.399998289958e+01 8.078687428985e-02
7.5 5.436060934909e-06 5.399649415859e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783102e-09 7.5 5.436060934909e-06 5.399649415902e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783145e-09
7.83333 1.649088195275e-06 1.637200882983e-06 2.399999836275e+01 3.231618817632e-02 7.83333 1.649088195275e-06 1.637200882996e-06 2.399999836275e+01 3.231618817632e-02
8.16667 4.806358157844e-07 4.769214798001e-07 2.399999952305e+01 1.995341519605e-02 8.16667 4.806358157844e-07 4.769214798039e-07 2.399999952305e+01 1.995341519605e-02
8.5 1.346685590700e-07 1.335566766303e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268152e-11 8.5 1.346685590700e-07 1.335566766313e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268258e-11
8.83333 3.634651793240e-08 3.602679113519e-08 2.399999996396e+01 7.477181955867e-03 8.83333 3.634651793240e-08 3.602679113547e-08 2.399999996396e+01 7.477181955867e-03
9.16667 9.688299803978e-09 9.597461159179e-09 2.399999999040e+01 4.798414843919e-03 9.16667 9.688299803978e-09 9.597461159252e-09 2.399999999040e+01 4.798414843919e-03
9.5 3.521245209155e-09 3.486098607328e-09 2.399999999651e+01 3.529705336617e-03 9.5 3.521245209155e-09 3.486098607352e-09 2.399999999651e+01 3.529705336617e-03
9.83333 5.266729325119e-09 5.215572366246e-09 2.399999999478e+01 3.350197792357e-03 9.83333 5.266729325119e-09 5.215572366277e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814042878e-08 1.810189577515e-08 2.399999998189e+01 4.187174719459e-03 10.1667 1.826814042878e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157441183e-08 6.676539459846e-08 2.399999993322e+01 6.195634766519e-03 10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726136e-07 2.383277400047e-07 2.399999976166e+01 9.768547401637e-03 10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629300769e-07 8.180679126515e-07 2.399999918191e+01 1.557488011882e-02 11.1667 8.242629300769e-07 8.180679126565e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856871595e-06 2.697812059715e-06 2.399999730215e+01 2.462240289906e-02 11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766106045e-06 8.542755015490e-06 2.399999145719e+01 3.834130428025e-02 11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765408526e-05 2.596020332196e-05 2.399997403971e+01 5.868256892109e-02 12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821445992e-05 7.566556929096e-05 2.399992433429e+01 8.822180939210e-02 12.5 7.608821445992e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903882618e-04 2.114081368778e-04 2.399978859166e+01 1.302549940497e-01 12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276979853e-04 5.658869124388e-04 2.399943411280e+01 1.888677435760e-01 13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485427866e-03 1.450352184734e-03 2.399854964740e+01 2.689553860820e-01 13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01
13.8333 3.570725867122e-03 3.557184501335e-03 2.399644281492e+01 3.761678784768e-01 13.8333 3.570725867122e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01
14.1667 8.372605102191e-03 8.344221152514e-03 2.399165577806e+01 5.167533414733e-01 14.1667 8.372605102191e-03 8.344221152563e-03 2.399165577806e+01 5.167533414733e-01
14.5 1.876649314861e-02 1.871009047197e-02 2.398128990847e+01 6.972776485204e-01 14.5 1.876649314861e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01
14.8333 4.018818934234e-02 4.008209924639e-02 2.395991789936e+01 9.242063091065e-01 14.8333 4.018818934234e-02 4.008209924661e-02 2.395991789936e+01 9.242063091066e-01
15.1667 8.218523044497e-02 8.199665482891e-02 2.391800334337e+01 1.203349228727e+00 15.1667 8.218523044497e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00
15.5 1.604251797020e-01 1.601089608901e-01 2.383989103684e+01 1.539188295218e+00 15.5 1.604251797020e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00
15.8333 2.987842293055e-01 2.982848391773e-01 2.370171515802e+01 1.934130436525e+00 15.8333 2.987842293055e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00
16.1667 5.307560799548e-01 5.300144684649e-01 2.346998552818e+01 2.387751903539e+00 16.1667 5.307560799548e-01 5.300144684670e-01 2.346998552818e+01 2.387751903539e+00
16.5 8.989923689458e-01 8.979578317768e-01 2.310204216431e+01 2.896119155486e+00 16.5 8.989923689458e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00
16.8333 1.451577886835e+00 1.450222207351e+00 2.254977778824e+01 3.451283515303e+00 16.8333 1.451577886835e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00
17.1667 2.233968006579e+00 2.232295880171e+00 2.176770411505e+01 4.041046701772e+00 17.1667 2.233968006579e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00
17.5 3.276605594066e+00 3.274654206819e+00 2.072534578822e+01 4.649079665430e+00 17.5 3.276605594066e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00
17.8333 4.580028376255e+00 4.577852592589e+00 1.942214740255e+01 5.255447192243e+00 17.8333 4.580028376255e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00
18.1667 6.101260773083e+00 6.098908811265e+00 1.790109118429e+01 5.837547513121e+00 18.1667 6.101260773083e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00
18.5 7.746551133352e+00 7.744044346449e+00 1.625595564983e+01 6.371424480908e+00 18.5 7.746551133352e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00
18.8333 9.375127722697e+00 9.372459479182e+00 1.462754051806e+01 6.833356874076e+00 18.8333 9.375127722697e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00
19.1667 1.081617088116e+01 1.081332896012e+01 1.318667103815e+01 7.201583440737e+00 19.1667 1.081617088116e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00
19.5 1.189712387179e+01 1.189412326747e+01 1.210587673168e+01 7.457991576091e+00 19.5 1.189712387179e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00
19.8333 1.247719247117e+01 1.247409469918e+01 1.152590530046e+01 7.589588377779e+00 19.8333 1.247719247117e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 -99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00

46
phreeqc3-examples/ex13a.out
View File

@ -54,16 +54,15 @@ Initial solution 0.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
Viscosity (mPa s) = 0.89024
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.500e-03 Ionic strength (mol/kgw) = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.549e-09 Total alkalinity (eq/kg) = 1.516e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.000e-03 Electrical balance (eq) = -1.000e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3 Iterations = 3
@ -73,13 +72,14 @@ Initial solution 0.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
@ -141,16 +141,15 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
@ -160,7 +159,7 @@ Initial solution 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -228,16 +227,15 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 0
@ -247,7 +245,7 @@ X 1.000e-03 mol
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -305,6 +303,10 @@ Reading input data for simulation 3.
END END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l units mmol/l
pH 7.0 pH 7.0
@ -336,7 +338,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
------------------------------- WARNING:
End of Run after 0.107 Seconds. Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
-------------------------------

54
phreeqc3-examples/ex13ac.out
View File

@ -54,16 +54,15 @@ Initial solution 0.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
Viscosity (mPa s) = 0.89024
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.500e-03 Ionic strength (mol/kgw) = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.549e-09 Total alkalinity (eq/kg) = 1.516e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.000e-03 Electrical balance (eq) = -1.000e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3 Iterations = 3
@ -73,13 +72,14 @@ Initial solution 0.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
@ -141,16 +141,15 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
@ -160,7 +159,7 @@ Initial solution 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -228,16 +227,15 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 0
@ -247,7 +245,7 @@ X 1.000e-03 mol
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -305,6 +303,10 @@ Reading input data for simulation 3.
END END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l units mmol/l
pH 7.0 pH 7.0
@ -337,6 +339,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-end -end
END END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
PRINT PRINT
user_graph false user_graph false
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
@ -818,6 +824,10 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters SOLUTION 0 # Original solution reenters
units mmol/l units mmol/l
pH 7.0 pH 7.0
@ -847,7 +857,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end -end
END END
------------------------------- WARNING:
End of Run after 0.315 Seconds. Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
-------------------------------

46
phreeqc3-examples/ex13b.out
View File

@ -54,16 +54,15 @@ Initial solution 0.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
Viscosity (mPa s) = 0.89024
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.500e-03 Ionic strength (mol/kgw) = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.549e-09 Total alkalinity (eq/kg) = 1.516e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.000e-03 Electrical balance (eq) = -1.000e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3 Iterations = 3
@ -73,13 +72,14 @@ Initial solution 0.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
@ -141,16 +141,15 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
@ -160,7 +159,7 @@ Initial solution 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -228,16 +227,15 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 0
@ -247,7 +245,7 @@ X 1.000e-03 mol
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -425,6 +423,10 @@ Reading input data for simulation 3.
END END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters SOLUTION 0 # Original solution reenters
units mmol/l units mmol/l
pH 7.0 pH 7.0
@ -456,7 +458,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
------------------------------- WARNING:
End of Run after 0.114 Seconds. Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
-------------------------------

46
phreeqc3-examples/ex13c.out
View File

@ -54,16 +54,15 @@ Initial solution 0.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 Volume (L) = 1.00302
Viscosity (mPa s) = 0.89024
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.500e-03 Ionic strength (mol/kgw) = 1.500e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.549e-09 Total alkalinity (eq/kg) = 1.516e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.000e-03 Electrical balance (eq) = -1.000e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33
Iterations = 3 Iterations = 3
@ -73,13 +72,14 @@ Initial solution 0.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10
H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
@ -141,16 +141,15 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
@ -160,7 +159,7 @@ Initial solution 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -228,16 +227,15 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 140
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.450e-09 Total alkalinity (eq/kg) = 1.450e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.450e-09 Electrical balance (eq) = -1.450e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 0
@ -247,7 +245,7 @@ X 1.000e-03 mol
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
@ -745,6 +743,10 @@ Reading input data for simulation 3.
END END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters SOLUTION 0 # Original solution reenters
units mmol/l units mmol/l
pH 7.0 pH 7.0
@ -776,7 +778,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
------------------------------- WARNING:
End of Run after 0.207 Seconds. Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
-------------------------------

694
phreeqc3-examples/ex14.out
View File

@ -87,101 +87,109 @@ Initial solution 1. Brine
pH = 5.713 pH = 5.713
pe = 14.962 Equilibrium with O2(g) pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 264030 Specific Conductance (µS/cm, 25°C) = 264118
Density (g/cm³) = 1.21643 Density (g/cm³) = 1.21637
Volume (L) = 1.13687 Volume (L) = 1.13692
Viscosity (mPa s) = 1.95530
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.268e+00 Ionic strength (mol/kgw) = 7.269e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.827e-03 Total alkalinity (eq/kg) = 3.725e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -2.444e-14 Electrical balance (eq) = -2.164e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12 Iterations = 12
Total H = 1.110163e+02 Total H = 1.110162e+02
Total O = 5.553696e+01 Total O = 5.553686e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0) H3AsO4 8.668e-12 4.623e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0) HAsO4-2 8.510e-12 7.778e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.777e-21 1.270e-14 -20.556 -13.896 6.660 (0) AsO4-3 2.765e-21 1.270e-14 -20.558 -13.896 6.662 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.673 -143.947 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.672 -143.945 0.727 35.46
C(4) 3.960e-03 C(4) 3.960e-03
CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08
MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01
HCO3- 2.200e-04 1.272e-04 -3.658 -3.895 -0.238 43.93 CO2 2.346e-04 7.083e-04 -3.630 -3.150 0.480 34.43
NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80 HCO3- 2.207e-04 1.276e-04 -3.656 -3.894 -0.238 36.42
CO2 1.325e-04 7.061e-04 -3.878 -3.151 0.727 34.43 NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00
CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60
MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09
NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65 CO3-2 2.763e-08 3.091e-09 -7.559 -8.510 -0.951 9.50
CO3-2 2.754e-08 3.082e-09 -7.560 -8.511 -0.951 8.23 (CO2)2 1.727e-09 9.208e-09 -8.763 -8.036 0.727 68.87
(CO2)2 1.717e-09 9.151e-09 -8.765 -8.039 0.727 68.87
Ca 4.655e-01 Ca 4.655e-01
Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.79 Ca+2 4.635e-01 7.115e-01 -0.334 -0.148 0.186 -13.79
CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08 CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08
CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50
CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60 CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60
CaOH+ 8.691e-09 4.776e-08 -8.061 -7.321 0.740 (0) CaOH+ 8.702e-09 4.785e-08 -8.060 -7.320 0.740 (0)
CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.609e-01 Mg 1.609e-01
Mg+2 1.587e-01 5.214e-01 -0.800 -0.283 0.517 -17.22 Mg+2 1.593e-01 5.239e-01 -0.798 -0.281 0.517 -17.22
MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01 MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01
MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83
MgOH+ 1.226e-06 7.671e-07 -5.912 -6.115 -0.204 (0) MgOH+ 1.231e-06 7.707e-07 -5.910 -6.113 -0.204 (0)
MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09 MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09
Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47
Na 5.402e+00 Na 5.402e+00
Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51 NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00
NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80 NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00
NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65 NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0)
NaOH 8.248e-19 4.397e-18 -18.084 -17.357 0.727 (0) O(0) 9.586e-05
O(0) 9.590e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16 H2S 0.000e+00 0.000e+00 -141.880 -141.153 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.232 -141.567 -0.335 23.12 HS- 0.000e+00 0.000e+00 -142.046 -142.382 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.311 -283.584 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51 NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00
CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50 CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50
MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84 SO4-2 9.132e-05 4.534e-06 -4.039 -5.344 -1.304 24.85
SO4-2 5.959e-04 2.959e-05 -3.225 -4.529 -1.304 24.57 MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83
CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0) Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47
HSO4- 1.014e-09 5.572e-09 -8.994 -8.254 0.740 42.16 CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0)
HSO4- 1.553e-10 8.536e-10 -9.809 -9.069 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.40 -4.68 -4.28 CaSO4 Anhydrite -1.21 -5.49 -4.28 CaSO4
Aragonite -0.32 -8.66 -8.34 CaCO3 Aragonite -0.32 -8.66 -8.34 CaCO3
Calcite -0.18 -8.66 -8.48 CaCO3 Calcite -0.18 -8.66 -8.48 CaCO3
CH4(g) -141.14 -143.95 -2.80 CH4 CH4(g) -141.14 -143.95 -2.80 CH4
CO2(g) -1.68 -3.15 -1.47 CO2 CO2(g) -1.68 -3.15 -1.47 CO2
Dolomite -0.36 -17.45 -17.09 CaMg(CO3)2 Dolomite -0.36 -17.45 -17.08 CaMg(CO3)2
Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.29 -147.28 -7.99 H2S H2S(g) -140.16 -148.09 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.69 -6.26 -1.57 MgSO4:6H2O
Kieserite -4.57 -5.73 -1.16 MgSO4:H2O
Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -103.87 -98.99 4.88 S Sulfur -104.69 -99.80 4.88 S
Thenardite -2.98 -3.28 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -221,120 +229,128 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.021e-01 2.144e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.907e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.094e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 2.500e-08 2.500e-08 As 2.500e-08 2.500e-08
C 4.004e-03 4.004e-03 C 4.031e-03 4.031e-03
Ca 4.644e-01 4.644e-01 Ca 4.631e-01 4.631e-01
Cl 6.642e+00 6.642e+00 Cl 6.642e+00 6.642e+00
Mg 1.620e-01 1.620e-01 Mg 1.634e-01 1.634e-01
Na 5.402e+00 5.402e+00 Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03 S 4.725e-03 4.725e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.885 Charge balance pH = 5.879 Charge balance
pe = 14.789 Adjusted to redox equilibrium pe = 14.796 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 264025 Specific Conductance (µS/cm, 25°C) = 264107
Density (g/cm³) = 1.21642 Density (g/cm³) = 1.21635
Volume (L) = 1.13687 Volume (L) = 1.13691
Viscosity (mPa s) = 1.95565
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.268e+00 Ionic strength (mol/kgw) = 7.269e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.914e-03 Total alkalinity (eq/kg) = 3.867e-03
Total CO2 (mol/kg) = 4.004e-03 Total CO2 (mol/kg) = 4.031e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.056e-13 Electrical balance (eq) = 7.756e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3 Iterations = 3
Total H = 1.110163e+02 Total H = 1.110162e+02
Total O = 5.553709e+01 Total O = 5.553707e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.854e-06 1.303e-06 -5.732 -5.885 -0.153 0.00 H+ 1.882e-06 1.322e-06 -5.725 -5.879 -0.153 0.00
OH- 1.320e-08 6.096e-09 -7.880 -8.215 -0.335 6.33 OH- 1.300e-08 6.005e-09 -7.886 -8.221 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 1.267e-11 1.156e-08 -10.897 -7.937 2.960 (0) HAsO4-2 1.246e-11 1.139e-08 -10.904 -7.944 2.961 (0)
H3AsO4 5.830e-12 3.108e-11 -11.234 -10.508 0.727 (0) H3AsO4 5.919e-12 3.157e-11 -11.228 -10.501 0.727 (0)
AsO4-3 6.137e-21 2.805e-14 -20.212 -13.552 6.660 (0) AsO4-3 5.930e-21 2.724e-14 -20.227 -13.565 6.662 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.837 -144.110 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.824 -144.097 0.727 35.46
C(4) 4.004e-03 C(4) 4.031e-03
CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08
MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01
HCO3- 2.245e-04 1.299e-04 -3.649 -3.887 -0.238 43.93 HCO3- 2.281e-04 1.319e-04 -3.642 -3.880 -0.238 36.42
NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80 CO2 1.656e-04 5.000e-04 -3.781 -3.301 0.480 34.43
CO2 9.094e-05 4.848e-04 -4.041 -3.314 0.727 34.43 NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00
CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65 CO3-2 4.182e-08 4.679e-09 -7.379 -8.330 -0.951 9.50
CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 8.24 (CO2)2 8.605e-10 4.588e-09 -9.065 -8.338 0.727 68.87
(CO2)2 8.092e-10 4.313e-09 -9.092 -8.365 0.727 68.87 Ca 4.631e-01
Ca 4.644e-01 Ca+2 4.610e-01 7.077e-01 -0.336 -0.150 0.186 -13.79
Ca+2 4.618e-01 7.086e-01 -0.336 -0.150 0.186 -13.79 CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08
CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08 CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50
CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60 CaOH+ 1.267e-08 6.969e-08 -7.897 -7.157 0.740 (0)
CaOH+ 1.289e-08 7.083e-08 -7.890 -7.150 0.740 (0) CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0)
CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 1.529e-09 1.897e-06 -8.816 -5.722 3.094 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.620e-01 Mg 1.634e-01
Mg+2 1.597e-01 5.249e-01 -0.797 -0.280 0.517 -17.22 Mg+2 1.617e-01 5.318e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01 MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01
MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83
MgOH+ 1.834e-06 1.148e-06 -5.737 -5.940 -0.204 (0) MgOH+ 1.831e-06 1.146e-06 -5.737 -5.941 -0.204 (0)
MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47
Na 5.402e+00 Na 5.402e+00
Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52 NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99
NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80 NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00
NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65 NaOH 1.207e-18 6.438e-18 -17.918 -17.191 0.727 (0)
NaOH 1.226e-18 6.536e-18 -17.911 -17.185 0.727 (0) O(0) 9.586e-05
O(0) 9.590e-05 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -141.404 -141.739 -0.335 23.12 H2S 0.000e+00 0.000e+00 -142.211 -141.484 0.727 36.27
H2S 0.000e+00 0.000e+00 -141.410 -140.683 0.727 37.16 HS- 0.000e+00 0.000e+00 -142.212 -142.547 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0) S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.974 -284.247 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52 NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99
CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50 CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50
MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84 SO4-2 9.132e-05 4.534e-06 -4.039 -5.343 -1.304 24.85
SO4-2 5.956e-04 2.958e-05 -3.225 -4.529 -1.304 24.57 MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83
CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0) Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47
HSO4- 6.816e-10 3.746e-09 -9.166 -8.426 0.740 42.16 CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0)
HSO4- 1.060e-10 5.830e-10 -9.975 -9.234 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.40 -4.68 -4.28 CaSO4 Anhydrite -1.22 -5.49 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -141.31 -144.11 -2.80 CH4 CH4(g) -141.29 -144.10 -2.80 CH4
CO2(g) -1.85 -3.31 -1.47 CO2 CO2(g) -1.83 -3.30 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.63 -147.62 -7.99 H2S H2S(g) -140.49 -148.43 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.68 -6.25 -1.57 MgSO4:6H2O
Kieserite -4.56 -5.72 -1.16 MgSO4:H2O
Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -104.22 -99.33 4.88 S Sulfur -105.02 -100.14 4.88 S
Thenardite -2.98 -3.28 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -367,9 +383,9 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
NaX 9.011e-01 9.011e-01 9.011e-01 0.298 NaX 9.010e-01 9.010e-01 9.010e-01 0.298
CaX2 4.058e-02 8.117e-02 8.117e-02 0.186 CaX2 4.053e-02 8.105e-02 8.105e-02 0.186
MgX2 8.856e-03 1.771e-02 1.771e-02 0.517 MgX2 8.970e-03 1.794e-02 1.794e-02 0.517
------------------------------------------------------ ------------------------------------------------------
Beginning of initial surface-composition calculations. Beginning of initial surface-composition calculations.
@ -380,13 +396,13 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
5.159e-02 Surface charge, eq 5.179e-02 Surface charge, eq
2.765e-01 sigma, C/m² 2.776e-01 sigma, C/m²
4.058e-02 psi, V 4.071e-02 psi, V
-1.579e+00 -F*psi/RT -1.584e+00 -F*psi/RT
2.061e-01 exp(-F*psi/RT) 2.051e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g 6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g 1.800e+04 m² for 3.000e+01 g
Surf Surf
@ -394,12 +410,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH2+ 5.662e-02 0.809 5.662e-02 -1.247 SurfOH2+ 5.673e-02 0.810 5.673e-02 -1.246
SurfOH 1.081e-02 0.154 1.081e-02 -1.966 SurfOH 1.073e-02 0.153 1.073e-02 -1.969
SurfOHAsO4-3 1.317e-03 0.019 1.317e-03 -2.880 SurfOHAsO4-3 1.289e-03 0.018 1.289e-03 -2.890
SurfHAsO4- 1.030e-03 0.015 1.030e-03 -2.987 SurfHAsO4- 1.028e-03 0.015 1.028e-03 -2.988
SurfH2AsO4 1.745e-04 0.002 1.745e-04 -3.758 SurfH2AsO4 1.759e-04 0.003 1.759e-04 -3.755
SurfO- 4.732e-05 0.001 4.732e-05 -4.325 SurfO- 4.649e-05 0.001 4.649e-05 -4.333
------------------ ------------------
End of simulation. End of simulation.
@ -447,16 +463,17 @@ Initial solution 0. 20 x precipitation
pH = 4.600 pH = 4.600
pe = 16.022 Equilibrium with O2(g) pe = 16.022 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 83 Specific Conductance (µS/cm, 25°C) = 82
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89051
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.037e-03 Ionic strength (mol/kgw) = 1.037e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05 Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05 Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.536e-16 Electrical balance (eq) = 7.501e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -465,7 +482,7 @@ Initial solution 0. 20 x precipitation
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00 H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
@ -474,51 +491,53 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
C(4) 1.096e-05 C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.68 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.55
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80 NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -5.27 CO3-2 4.106e-13 3.558e-13 -12.387 -12.449 -0.062 -4.07
CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60
MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0)
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
Mg 3.580e-05 Mg 3.580e-05
Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.82 Mg+2 3.426e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83
MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48 Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98
MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0) MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09 MgOH+ 4.450e-12 4.295e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04 Na 1.227e-04
Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 Na+ 1.226e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48
NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74 NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54
NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80 NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00
NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03 NaOH 4.763e-24 4.764e-24 -23.322 -23.322 0.000 (0)
NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0)
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 37.16 H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0) S-2 0.000e+00 0.000e+00 -147.887 -147.949 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.857 -275.857 0.000 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 14.51 SO4-2 2.273e-04 1.969e-04 -3.643 -3.706 -0.062 14.79
CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50 CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84 MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83
HSO4- 4.988e-07 4.810e-07 -6.302 -6.318 -0.016 40.28 HSO4- 4.985e-07 4.808e-07 -6.302 -6.318 -0.016 40.28
NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74 NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54
CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0) Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98
CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -529,14 +548,19 @@ S(6) 2.351e-04
Calcite -7.76 -16.24 -8.48 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.75 -145.55 -2.80 CH4 CH4(g) -142.75 -145.55 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.24 -144.23 -7.99 H2S H2S(g) -136.29 -144.23 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -100.93 -96.05 4.88 S Sulfur -100.93 -96.05 4.88 S
Thenardite -11.26 -11.56 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -555,115 +579,123 @@ Using pure phase assemblage 0.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.065e-03 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.073e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.411e-04 Calcite 0.00 -8.48 -8.48 1.000e-01 9.968e-02 -3.160e-04
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.350e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 7.117e-03 7.117e-03 C 7.132e-03 7.132e-03
Ca 1.883e-03 1.883e-03 Ca 1.874e-03 1.874e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.386e-03 1.386e-03 Mg 1.402e-03 1.402e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.047 Charge balance pH = 7.048 Charge balance
pe = 13.575 Adjusted to redox equilibrium pe = 13.574 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 575 Specific Conductance (µS/cm, 25°C) = 588
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89326
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.638e-03 Ionic strength (mol/kgw) = 9.649e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.056e-03 Total alkalinity (eq/kg) = 6.070e-03
Total CO2 (mol/kg) = 7.117e-03 Total CO2 (mol/kg) = 7.132e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.056e-15 Electrical balance (eq) = 2.096e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552494e+01 Total O = 5.552498e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.251e-07 1.128e-07 -6.903 -6.948 -0.045 -4.04 OH- 1.254e-07 1.130e-07 -6.902 -6.947 -0.045 -4.04
H+ 9.812e-08 8.974e-08 -7.008 -7.047 -0.039 0.00 H+ 9.790e-08 8.953e-08 -7.009 -7.048 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.117e-03 C(4) 7.132e-03
HCO3- 5.881e-03 5.331e-03 -2.231 -2.273 -0.043 24.77 HCO3- 5.895e-03 5.344e-03 -2.229 -2.272 -0.043 24.65
CO2 1.073e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72 CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72
MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53 MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53
CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.127e-06 2.786e-06 -5.384 -5.555 -0.171 -5.02 CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.79
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93 Ca 1.874e-03
Ca 1.883e-03 Ca+2 1.754e-03 1.183e-03 -2.756 -2.927 -0.171 -17.93
Ca+2 1.762e-03 1.189e-03 -2.754 -2.925 -0.171 -17.93 CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72
CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72 CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50
CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60 CaOH+ 2.427e-09 2.193e-09 -8.615 -8.659 -0.044 (0)
CaOH+ 2.433e-09 2.198e-09 -8.614 -8.658 -0.044 (0) CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0)
CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.686e-12 3.721e-12 -11.433 -11.429 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.386e-03 Mg 1.402e-03
Mg+2 1.297e-03 8.807e-04 -2.887 -3.055 -0.168 -21.62 Mg+2 1.310e-03 8.890e-04 -2.883 -3.051 -0.168 -21.62
MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53 MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53
MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84 MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
MgOH+ 3.919e-08 3.563e-08 -7.407 -7.448 -0.041 (0) MgOH+ 3.965e-08 3.605e-08 -7.402 -7.443 -0.041 (0)
Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49
Na 1.227e-04 Na 1.227e-04
Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84
NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93 NaOH 1.247e-21 1.250e-21 -20.904 -20.903 0.001 (0)
NaOH 1.245e-21 1.247e-21 -20.905 -20.904 0.001 (0)
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16 H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.981 -148.154 -0.172 (0) S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.836e-04 1.233e-04 -3.736 -3.909 -0.173 14.76 SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04
CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50 MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83
MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84 CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84
HSO4- 1.191e-09 1.076e-09 -8.924 -8.968 -0.044 40.34 Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49
CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0) HSO4- 1.173e-09 1.059e-09 -8.931 -8.975 -0.044 40.34
CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.56 -6.83 -4.28 CaSO4 Anhydrite -2.56 -6.84 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.75 -143.56 -2.80 CH4 CH4(g) -140.75 -143.56 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O Epsomite -5.23 -6.97 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.34 -149.33 -7.99 H2S H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.44 -7.87 1.57 NaCl Halite -9.44 -7.87 1.57 NaCl
Hexahydrite -5.40 -6.97 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.97 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.14 4.88 S Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -911,20 +943,20 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.623e-07 Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.047e-07
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
2.268e-03 Surface charge, eq 2.274e-03 Surface charge, eq
1.216e-02 sigma, C/m² 1.219e-02 sigma, C/m²
4.728e-02 psi, V 4.736e-02 psi, V
-1.840e+00 -F*psi/RT -1.843e+00 -F*psi/RT
1.587e-01 exp(-F*psi/RT) 1.583e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g 6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g 1.800e+04 m² for 3.000e+01 g
Surf Surf
@ -932,12 +964,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH 4.963e-02 0.709 4.963e-02 -1.304 SurfOH 4.969e-02 0.710 4.969e-02 -1.304
SurfOH2+ 1.380e-02 0.197 1.380e-02 -1.860 SurfOH2+ 1.374e-02 0.196 1.374e-02 -1.862
SurfO- 4.090e-03 0.058 4.090e-03 -2.388 SurfO- 4.117e-03 0.059 4.117e-03 -2.385
SurfOHAsO4-3 2.478e-03 0.035 2.478e-03 -2.606 SurfOHAsO4-3 2.448e-03 0.035 2.448e-03 -2.611
SurfHAsO4- 4.289e-06 0.000 4.289e-06 -5.368 SurfHAsO4- 4.191e-06 0.000 4.191e-06 -5.378
SurfH2AsO4 3.858e-08 0.000 3.858e-08 -7.414 SurfH2AsO4 3.750e-08 0.000 3.750e-08 -7.426
-----------------------------Exchange composition------------------------------ -----------------------------Exchange composition------------------------------
@ -946,121 +978,129 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171 CaX2 3.379e-01 6.758e-01 6.758e-01 -0.171
MgX2 1.603e-01 3.205e-01 3.205e-01 -0.168 MgX2 1.616e-01 3.232e-01 3.232e-01 -0.168
NaX 9.588e-04 9.588e-04 9.588e-04 -0.043 NaX 9.585e-04 9.585e-04 9.585e-04 -0.043
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 3.594e-10 3.593e-10 As 3.503e-10 3.503e-10
C 7.117e-03 7.116e-03 C 7.132e-03 7.131e-03
Ca 1.869e-03 1.869e-03 Ca 1.862e-03 1.861e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.399e-03 1.399e-03 Mg 1.414e-03 1.414e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.047 Charge balance pH = 7.048 Charge balance
pe = 13.575 Adjusted to redox equilibrium pe = 13.574 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 575 Specific Conductance (µS/cm, 25°C) = 588
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89326
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.636e-03 Ionic strength (mol/kgw) = 9.647e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.054e-03 Total alkalinity (eq/kg) = 6.069e-03
Total CO2 (mol/kg) = 7.117e-03 Total CO2 (mol/kg) = 7.132e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.817e-09 Electrical balance (eq) = 5.593e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 13
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552494e+01 Total O = 5.552498e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.250e-07 1.127e-07 -6.903 -6.948 -0.045 -4.04 OH- 1.253e-07 1.129e-07 -6.902 -6.947 -0.045 -4.04
H+ 9.821e-08 8.981e-08 -7.008 -7.047 -0.039 0.00 H+ 9.797e-08 8.960e-08 -7.009 -7.048 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
As 3.594e-10 As 3.503e-10
HAsO4-2 2.240e-10 1.492e-10 -9.650 -9.826 -0.176 (0) HAsO4-2 2.186e-10 1.456e-10 -9.660 -9.837 -0.177 (0)
H2AsO4- 1.353e-10 1.222e-10 -9.869 -9.913 -0.044 (0) H2AsO4- 1.317e-10 1.190e-10 -9.880 -9.925 -0.044 (0)
AsO4-3 1.311e-14 5.254e-15 -13.882 -14.279 -0.397 (0) AsO4-3 1.282e-14 5.138e-15 -13.892 -14.289 -0.397 (0)
H3AsO4 1.904e-15 1.908e-15 -14.720 -14.719 0.001 (0) H3AsO4 1.848e-15 1.852e-15 -14.733 -14.732 0.001 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.117e-03 C(4) 7.132e-03
HCO3- 5.880e-03 5.330e-03 -2.231 -2.273 -0.043 24.77 HCO3- 5.894e-03 5.343e-03 -2.230 -2.272 -0.043 24.65
CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001 34.43 CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72 CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72
MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53 MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53
CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60
CO3-2 4.122e-06 2.783e-06 -5.385 -5.555 -0.171 -5.02 CO3-2 4.143e-06 2.797e-06 -5.383 -5.553 -0.171 -3.79
MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
(CO2)2 2.123e-08 2.127e-08 -7.673 -7.672 0.001 68.87 (CO2)2 2.122e-08 2.127e-08 -7.673 -7.672 0.001 68.87
NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93 Ca 1.862e-03
Ca 1.869e-03 Ca+2 1.742e-03 1.175e-03 -2.759 -2.930 -0.171 -17.93
Ca+2 1.749e-03 1.180e-03 -2.757 -2.928 -0.171 -17.93 CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72
CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72 CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50
CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50 CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60
CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60 CaOH+ 2.410e-09 2.177e-09 -8.618 -8.662 -0.044 (0)
CaOH+ 2.413e-09 2.180e-09 -8.617 -8.661 -0.044 (0) CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0)
CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.688e-12 3.723e-12 -11.433 -11.429 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.399e-03 Mg 1.414e-03
Mg+2 1.310e-03 8.891e-04 -2.883 -3.051 -0.168 -21.62 Mg+2 1.321e-03 8.965e-04 -2.879 -3.047 -0.168 -21.62
MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53 MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53
MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84 MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83
MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09 MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09
MgOH+ 3.953e-08 3.593e-08 -7.403 -7.444 -0.041 (0) MgOH+ 3.996e-08 3.632e-08 -7.398 -7.440 -0.041 (0)
Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49
Na 1.227e-04 Na 1.227e-04
Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80 NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84
NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93 NaOH 1.246e-21 1.249e-21 -20.904 -20.903 0.001 (0)
NaOH 1.244e-21 1.247e-21 -20.905 -20.904 0.001 (0)
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16 H2S 0.000e+00 0.000e+00 -142.396 -142.395 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.982 -148.154 -0.172 (0) S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.070 -286.069 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.835e-04 1.233e-04 -3.736 -3.909 -0.173 14.76 SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04
CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50 MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83
MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84 CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31 NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84
HSO4- 1.192e-09 1.076e-09 -8.924 -8.968 -0.044 40.34 Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49
CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0) HSO4- 1.173e-09 1.060e-09 -8.931 -8.975 -0.044 40.34
CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.56 -6.84 -4.28 CaSO4 Anhydrite -2.57 -6.84 -4.28 CaSO4
Aragonite -0.15 -8.48 -8.34 CaCO3 Aragonite -0.15 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.75 -143.55 -2.80 CH4 CH4(g) -140.75 -143.55 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.34 -149.33 -7.99 H2S H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.44 -7.87 1.57 NaCl Halite -9.44 -7.87 1.57 NaCl
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.14 4.88 S Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -1073,7 +1113,3 @@ End of simulation.
Reading input data for simulation 6. Reading input data for simulation 6.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.106 Seconds.
-------------------------------

402
phreeqc3-examples/ex14.sel
View File

@ -1,202 +1,202 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6445e-01 1.6199e-01 5.4020e+00 2.5000e-02 5.8852e+00 0.0000e+00 1 4.6308e-01 1.6339e-01 5.4020e+00 2.5000e-02 5.8786e+00 0.0000e+00
1 3.4330e-04 2.4396e-04 9.3322e-02 1.5374e-03 7.2244e+00 2.5220e+00 1 3.4327e-04 2.4766e-04 9.3588e-02 1.4981e-03 7.2249e+00 2.4922e+00
2 2.8378e-05 1.9029e-05 2.3438e-02 1.8099e-01 8.6638e+00 2.5218e+00 2 2.8134e-05 1.9155e-05 2.3251e-02 1.7865e-01 8.6678e+00 2.4920e+00
3 1.5125e-05 9.3869e-06 1.4671e-02 1.1874e+00 9.1652e+00 2.5206e+00 3 1.4944e-05 9.4043e-06 1.4415e-02 1.1859e+00 9.1722e+00 2.4908e+00
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8 1.3342e-05 8.0957e-06 1.1024e-02 2.1549e+00 9.3241e+00 2.5095e+00 8 1.3141e-05 8.0776e-06 1.0812e-02 2.1765e+00 9.3343e+00 2.4796e+00
9 1.3684e-05 8.3485e-06 1.0885e-02 2.0118e+00 9.3045e+00 2.5075e+00 9 1.3473e-05 8.3263e-06 1.0686e-02 2.0333e+00 9.3149e+00 2.4776e+00
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21 1.9467e-05 1.2611e-05 9.8538e-03 8.1826e-01 9.0595e+00 2.4921e+00 21 1.9088e-05 1.2536e-05 9.7623e-03 8.3017e-01 9.0707e+00 2.4620e+00
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153 1.8621e-03 1.4037e-03 1.2655e-04 3.5937e-04 7.0467e+00 2.4827e+00 153 1.8555e-03 1.4176e-03 1.2675e-04 3.5033e-04 7.0478e+00 2.4524e+00
154 1.8624e-03 1.4036e-03 1.2611e-04 3.5935e-04 7.0467e+00 2.4827e+00 154 1.8557e-03 1.4176e-03 1.2629e-04 3.5032e-04 7.0478e+00 2.4524e+00
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162 1.8640e-03 1.4030e-03 1.2400e-04 3.5928e-04 7.0466e+00 2.4827e+00 162 1.8572e-03 1.4171e-03 1.2407e-04 3.5024e-04 7.0477e+00 2.4524e+00
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184 1.8671e-03 1.4006e-03 1.2278e-04 3.5930e-04 7.0466e+00 2.4827e+00 184 1.8599e-03 1.4150e-03 1.2278e-04 3.5025e-04 7.0477e+00 2.4524e+00
185 1.8672e-03 1.4005e-03 1.2277e-04 3.5931e-04 7.0466e+00 2.4827e+00 185 1.8601e-03 1.4150e-03 1.2277e-04 3.5025e-04 7.0477e+00 2.4524e+00
186 1.8673e-03 1.4004e-03 1.2276e-04 3.5931e-04 7.0466e+00 2.4827e+00 186 1.8602e-03 1.4149e-03 1.2276e-04 3.5025e-04 7.0477e+00 2.4524e+00
187 1.8674e-03 1.4003e-03 1.2275e-04 3.5931e-04 7.0466e+00 2.4827e+00 187 1.8603e-03 1.4148e-03 1.2275e-04 3.5025e-04 7.0477e+00 2.4524e+00
188 1.8675e-03 1.4002e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00 188 1.8604e-03 1.4147e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00
189 1.8676e-03 1.4001e-03 1.2274e-04 3.5932e-04 7.0466e+00 2.4827e+00 189 1.8605e-03 1.4146e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00
190 1.8678e-03 1.4000e-03 1.2273e-04 3.5932e-04 7.0466e+00 2.4827e+00 190 1.8606e-03 1.4145e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00
191 1.8679e-03 1.3999e-03 1.2272e-04 3.5932e-04 7.0466e+00 2.4827e+00 191 1.8607e-03 1.4144e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00
192 1.8680e-03 1.3997e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00 192 1.8608e-03 1.4143e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00
193 1.8681e-03 1.3996e-03 1.2272e-04 3.5933e-04 7.0466e+00 2.4827e+00 193 1.8608e-03 1.4142e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00
194 1.8682e-03 1.3995e-03 1.2271e-04 3.5933e-04 7.0466e+00 2.4827e+00 194 1.8609e-03 1.4141e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00
195 1.8683e-03 1.3994e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00 195 1.8610e-03 1.4140e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00
196 1.8684e-03 1.3993e-03 1.2271e-04 3.5934e-04 7.0466e+00 2.4827e+00 196 1.8611e-03 1.4140e-03 1.2271e-04 3.5028e-04 7.0477e+00 2.4524e+00
197 1.8685e-03 1.3992e-03 1.2270e-04 3.5934e-04 7.0466e+00 2.4827e+00 197 1.8612e-03 1.4139e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
198 1.8686e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 198 1.8613e-03 1.4138e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
199 1.8687e-03 1.3991e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 199 1.8614e-03 1.4137e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00
200 1.8688e-03 1.3990e-03 1.2270e-04 3.5935e-04 7.0467e+00 2.4827e+00 200 1.8615e-03 1.4136e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00

18
phreeqc3-examples/ex15.out
View File

@ -157,11 +157,19 @@ Reading input data for simulation 1.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 55 shifts 55
COPY cell 100 0 # for the 20 cell model... COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20 COPY cell 101 1-20
END END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH USER_PUNCH
start start
10 punch TOTAL_TIME/3600 + 3600/4/3600 10 punch TOTAL_TIME/3600 + 3600/4/3600
@ -209,10 +217,14 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
------------------------------- WARNING:
End of Run after 5.485 Seconds. Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
-------------------------------

8
phreeqc3-examples/ex15.sel
View File

@ -1,5 +1,5 @@
sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass sim state soln dist_x time step pH pe m_Nta-3 m_CoNta- m_HNta-2 m_Co+2 hours Co_sorb CoNta_sorb Biomass
1 transp 10 9.5 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 0.0000e+00 1 transp 10 9.5 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 5.0000e-01 0.0000e+00 0.0000e+00 1.3600e-04
1 transp 10 9.5 3600 1 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.5000e+00 0.0000e+00 0.0000e+00 1.3572e-04 1 transp 10 9.5 3600 1 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.5000e+00 0.0000e+00 0.0000e+00 1.3572e-04
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
@ -20,7 +20,7 @@
1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-11 4.4051e-07 2.5526e-07 2.1274e-08 1.8500e+01 2.2982e-11 1.9215e-10 1.5306e-04 1 transp 10 9.5 64800 18 6.50914 13.8808 4.1316e-11 4.4051e-07 2.5526e-07 2.1274e-08 1.8500e+01 2.2982e-11 1.9215e-10 1.5306e-04
1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-11 5.5820e-07 2.6236e-07 2.5276e-08 1.9500e+01 2.9022e-11 2.4826e-10 1.5586e-04 1 transp 10 9.5 68400 19 6.52519 13.8647 4.4065e-11 5.5820e-07 2.6236e-07 2.5276e-08 1.9500e+01 2.9022e-11 2.4826e-10 1.5586e-04
1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04 1 transp 10 9.5 72000 20 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04
2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 0.0000e+00 0.0000e+00 0.0000e+00 2 transp 10 9.5 72000 0 6.53959 13.8502 4.6562e-11 6.8880e-07 2.6819e-07 2.9517e-08 2.0500e+01 3.5915e-11 3.1170e-10 1.5876e-04
2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-11 8.3068e-07 2.7284e-07 3.3961e-08 2.1500e+01 4.3669e-11 3.8179e-10 1.6174e-04 2 transp 10 9.5 75600 1 6.55254 13.8371 4.8804e-11 8.3068e-07 2.7284e-07 3.3961e-08 2.1500e+01 4.3669e-11 3.8179e-10 1.6174e-04
2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-11 9.8198e-07 2.7644e-07 3.8576e-08 2.2500e+01 5.2280e-11 4.5769e-10 1.6481e-04 2 transp 10 9.5 79200 2 6.56419 13.8254 5.0791e-11 9.8198e-07 2.7644e-07 3.8576e-08 2.2500e+01 5.2280e-11 4.5769e-10 1.6481e-04
2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-11 1.1406e-06 2.7905e-07 4.3329e-08 2.3500e+01 6.1739e-11 5.3842e-10 1.6796e-04 2 transp 10 9.5 82800 3 6.57469 13.8148 5.2526e-11 1.1406e-06 2.7905e-07 4.3329e-08 2.3500e+01 6.1739e-11 5.3842e-10 1.6796e-04
@ -76,7 +76,7 @@
2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-13 2.4501e-08 6.3161e-09 1.5182e-07 7.3500e+01 7.3678e-10 1.7238e-11 2.6756e-04 2 transp 10 9.5 262800 53 6.00741 14.3863 3.2200e-13 2.4501e-08 6.3161e-09 1.5182e-07 7.3500e+01 7.3678e-10 1.7238e-11 2.6756e-04
2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-13 2.0046e-08 5.1944e-09 1.5152e-07 7.4500e+01 7.3880e-10 1.4145e-11 2.6713e-04 2 transp 10 9.5 266400 54 6.00603 14.3877 2.6398e-13 2.0046e-08 5.1944e-09 1.5152e-07 7.4500e+01 7.3880e-10 1.4145e-11 2.6713e-04
2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-13 1.6379e-08 4.2615e-09 1.5130e-07 7.5500e+01 7.4066e-10 1.1589e-11 2.6667e-04 2 transp 10 9.5 270000 55 6.0049 14.3888 2.1600e-13 1.6379e-08 4.2615e-09 1.5130e-07 7.5500e+01 7.4066e-10 1.1589e-11 2.6667e-04
3 transp 20 9.75 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e-01 0.0000e+00 0.0000e+00 0.0000e+00 3 transp 20 9.75 0 0 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e-01 0.0000e+00 0.0000e+00 1.3600e-04
3 transp 20 9.75 3600 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.2500e+00 0.0000e+00 0.0000e+00 1.3572e-04 3 transp 20 9.75 3600 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1.2500e+00 0.0000e+00 0.0000e+00 1.3572e-04
3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04 3 transp 20 9.75 7200 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.2500e+00 0.0000e+00 0.0000e+00 1.3544e-04
3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04 3 transp 20 9.75 10800 6 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.2500e+00 0.0000e+00 0.0000e+00 1.3515e-04
@ -97,7 +97,7 @@
3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-11 3.5884e-07 2.5026e-07 1.7897e-08 1.8250e+01 1.6082e-11 1.3490e-10 1.5046e-04 3 transp 20 9.75 64800 36 6.50373 13.8863 4.0006e-11 3.5884e-07 2.5026e-07 1.7897e-08 1.8250e+01 1.6082e-11 1.3490e-10 1.5046e-04
3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04 3 transp 20 9.75 68400 38 6.52082 13.8691 4.2945e-11 4.6679e-07 2.5828e-07 2.1688e-08 1.9250e+01 2.0945e-11 1.8130e-10 1.5310e-04
3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04 3 transp 20 9.75 72000 40 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04
4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 0.0000e+00 0.0000e+00 0.0000e+00 4 transp 20 9.75 72000 0 6.53617 13.8536 4.5647e-11 5.8950e-07 2.6500e-07 2.5768e-08 2.0250e+01 2.6637e-11 2.3572e-10 1.5584e-04
4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04 4 transp 20 9.75 75600 2 6.54997 13.8397 4.8105e-11 7.2569e-07 2.7053e-07 3.0100e-08 2.1250e+01 3.3181e-11 2.9788e-10 1.5869e-04
4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04 4 transp 20 9.75 79200 4 6.5624 13.8272 5.0312e-11 8.7369e-07 2.7496e-07 3.4649e-08 2.2250e+01 4.0590e-11 3.6721e-10 1.6162e-04
4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04 4 transp 20 9.75 82800 6 6.57359 13.8159 5.2265e-11 1.0315e-06 2.7837e-07 3.9378e-08 2.3250e+01 4.8869e-11 4.4295e-10 1.6463e-04

18
phreeqc3-examples/ex15a.out
View File

@ -143,11 +143,19 @@ Reading input data for simulation 1.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 55 shifts 55
COPY cell 100 0 # for the 20 cell model... COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20 COPY cell 101 1-20
END END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH USER_PUNCH
start start
10 punch TOTAL_TIME/3600 + 3600/4/3600 10 punch TOTAL_TIME/3600 + 3600/4/3600
@ -186,10 +194,14 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
------------------------------- WARNING:
End of Run after 5.233 Seconds. Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
-------------------------------

4
phreeqc3-examples/ex15b.out
View File

@ -186,7 +186,3 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
-------------------------------
End of Run after 5.211 Seconds.
-------------------------------

178
phreeqc3-examples/ex16.out
View File

@ -78,15 +78,16 @@ Initial solution 1.
pH = 6.200 pH = 6.200
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 37 Specific Conductance (µS/cm, 25°C) = 37
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00300 Volume (L) = 1.00300
Viscosity (mPa s) = 0.89033
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 4.852e-04 Ionic strength (mol/kgw) = 4.852e-04
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.825e-04 Total carbon (mol/kg) = 7.825e-04
Total CO2 (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.825e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.400e-05 Electrical balance (eq) = 1.400e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
Iterations = 7 Iterations = 7
@ -96,58 +97,59 @@ Initial solution 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00
OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 7.825e-04 C(4) 7.825e-04
CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43 CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.67 HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.54
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -5.31 NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00
NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80 CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.11
(CO2)2 3.783e-09 3.784e-09 -8.422 -8.422 0.000 68.87 (CO2)2 3.783e-09 3.783e-09 -8.422 -8.422 0.000 68.87
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09
NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04
Ca 7.800e-05 Ca 7.800e-05
Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66
CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60
CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0)
CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0)
Cl 1.400e-05 Cl 1.400e-05
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0)
H(0) 5.636e-24 H(0) 5.636e-24
H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61
K 2.800e-05 K 2.800e-05
K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10 KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32
Mg 2.900e-05 Mg 2.900e-05
Mg+2 2.885e-05 2.612e-05 -4.540 -4.583 -0.043 -21.86 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.781e-08 -6.999 -7.010 -0.011 5.47 MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47
MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83
MgCO3 5.928e-10 5.929e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09
MgOH+ 1.541e-10 1.503e-10 -9.812 -9.823 -0.011 (0) MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91
Na 1.340e-04 Na 1.340e-04
Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49 Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 2.351e-08 2.352e-08 -7.629 -7.629 0.000 1.80 NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00
NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66 NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50
NaCO3- 5.935e-11 5.788e-11 -10.227 -10.238 -0.011 -1.04
NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40
S(6) 1.000e-05 S(6) 1.000e-05
SO4-2 9.827e-06 8.892e-06 -5.008 -5.051 -0.043 14.48 SO4-2 9.823e-06 8.889e-06 -5.008 -5.051 -0.043 14.75
CaSO4 1.110e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50
MgSO4 5.444e-08 5.445e-08 -7.264 -7.264 0.000 5.84 MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83
NaSO4- 5.970e-09 5.823e-09 -8.224 -8.235 -0.011 13.66 NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50
KSO4- 1.749e-09 1.706e-09 -8.757 -8.768 -0.011 34.10 KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32
HSO4- 5.594e-10 5.455e-10 -9.252 -9.263 -0.011 40.27 HSO4- 5.592e-10 5.453e-10 -9.252 -9.263 -0.011 40.27
CaHSO4+ 4.723e-13 4.606e-13 -12.326 -12.337 -0.011 (0) Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91
CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0)
Si 2.730e-04 Si 2.730e-04
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08
H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
@ -159,15 +161,20 @@ Si 2.730e-04
Anhydrite -4.93 -9.20 -4.28 CaSO4 Anhydrite -4.93 -9.20 -4.28 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3 Aragonite -3.44 -11.78 -8.34 CaCO3
Arcanite -12.30 -14.18 -1.88 K2SO4
Calcite -3.30 -11.78 -8.48 CaCO3 Calcite -3.30 -11.78 -8.48 CaCO3
Chalcedony -0.01 -3.56 -3.55 SiO2 Chalcedony -0.01 -3.56 -3.55 SiO2
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2 CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.89 -23.98 -17.09 CaMg(CO3)2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2
Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2 H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl Halite -10.32 -8.75 1.57 NaCl
Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O
Kieserite -8.47 -9.63 -1.16 MgSO4:H2O
Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O
O2(g) -42.39 -45.28 -2.89 O2 O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2 Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
@ -175,6 +182,7 @@ Si 2.730e-04
SiO2(a) -0.85 -3.56 -2.71 SiO2 SiO2(a) -0.85 -3.56 -2.71 SiO2
Sylvite -10.33 -9.43 0.90 KCl Sylvite -10.33 -9.43 0.90 KCl
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Thenardite -12.52 -12.82 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -198,76 +206,78 @@ Initial solution 2.
pH = 6.800 pH = 6.800
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 94 Specific Conductance (µS/cm, 25°C) = 95
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89066
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.314e-03 Ionic strength (mol/kgw) = 1.313e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 1.199e-03 Total carbon (mol/kg) = 1.199e-03
Total CO2 (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.199e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.400e-05 Electrical balance (eq) = -1.400e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
Iterations = 6 Iterations = 6 (13 overall)
Total H = 1.110150e+02 Total H = 1.110150e+02
Total O = 5.551125e+01 Total O = 5.551125e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00
OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.199e-03 C(4) 1.199e-03
HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.69 HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.56
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43 CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48
CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -5.25 CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -4.05
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80 NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09
(CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87 (CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87
NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68
CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60
CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0)
Cl 3.000e-05 Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0)
H(0) 3.555e-25 H(0) 3.555e-25
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61
K 4.000e-05 K 4.000e-05
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01
KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11 KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43
Mg 7.101e-05 Mg 7.101e-05
Mg+2 7.008e-05 5.977e-05 -4.154 -4.224 -0.069 -21.81 Mg+2 7.005e-05 5.974e-05 -4.155 -4.224 -0.069 -21.81
MgHCO3+ 6.233e-07 5.985e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48
MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83
MgCO3 1.444e-08 1.444e-08 -7.840 -7.840 0.000 -17.09 MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09
MgOH+ 1.424e-09 1.369e-09 -8.846 -8.864 -0.017 (0) MgOH+ 1.424e-09 1.369e-09 -8.847 -8.864 -0.017 (0)
Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32
Na 2.590e-04 Na 2.590e-04
Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47 Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 1.80 NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00
NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77 NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55
NaCO3- 1.221e-09 1.172e-09 -8.913 -8.931 -0.018 -1.02
NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40
S(6) 2.500e-05 S(6) 2.500e-05
SO4-2 2.389e-05 2.034e-05 -4.622 -4.692 -0.070 14.53 SO4-2 2.387e-05 2.032e-05 -4.622 -4.692 -0.070 14.81
CaSO4 7.909e-07 7.911e-07 -6.102 -6.102 0.000 7.50 CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50
MgSO4 2.850e-07 2.851e-07 -6.545 -6.545 0.000 5.84 MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83
NaSO4- 2.639e-08 2.535e-08 -7.579 -7.596 -0.017 13.77 NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55
KSO4- 5.713e-09 5.489e-09 -8.243 -8.261 -0.017 34.11 KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43
HSO4- 3.265e-10 3.135e-10 -9.486 -9.504 -0.018 40.28 HSO4- 3.262e-10 3.132e-10 -9.487 -9.504 -0.018 40.28
CaHSO4+ 8.583e-13 8.242e-13 -12.066 -12.084 -0.018 (0) Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32
CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0)
Si 4.100e-04 Si 4.100e-04
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08
H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
@ -279,15 +289,20 @@ Si 4.100e-04
Anhydrite -4.07 -8.35 -4.28 CaSO4 Anhydrite -4.07 -8.35 -4.28 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3 Aragonite -1.92 -10.26 -8.34 CaCO3
Arcanite -11.64 -13.52 -1.88 K2SO4
Calcite -1.78 -10.26 -8.48 CaCO3 Calcite -1.78 -10.26 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2 Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.52 -1.47 CO2 CO2(g) -2.05 -3.52 -1.47 CO2
Dolomite -3.99 -21.08 -17.09 CaMg(CO3)2 Dolomite -3.99 -21.08 -17.08 CaMg(CO3)2
Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2 H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.71 -8.14 1.57 NaCl Halite -9.71 -8.14 1.57 NaCl
Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O
Kieserite -7.75 -8.92 -1.16 MgSO4:H2O
Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O
O2(g) -39.99 -42.88 -2.89 O2 O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2 Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
@ -295,6 +310,7 @@ Si 4.100e-04
SiO2(a) -0.68 -3.39 -2.71 SiO2 SiO2(a) -0.68 -3.39 -2.71 SiO2
Sylvite -9.86 -8.96 0.90 KCl Sylvite -9.86 -8.96 0.90 KCl
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
Thenardite -11.60 -11.90 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -347,15 +363,15 @@ Solution fractions: Minimum Maximum
Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 1 1.000e+00 1.000e+00 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77)
Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , )
Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH)2 Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , )
CO2(g) 3.006e-04 2.363e-04 3.655e-04 CO2 CO2(g) 3.006e-04 2.363e-04 3.656e-04 CO2 ( -1.87, -2.05)
Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 ( -3.30, -1.78)
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , )
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , )
Redox mole transfers: Redox mole transfers:
@ -409,15 +425,15 @@ Solution fractions: Minimum Maximum
Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 1 1.000e+00 1.000e+00 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77)
Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , )
CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 ( -1.87, -2.05)
Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.78)
Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 ( -0.01, 0.16)
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , )
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O8 Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , )
Redox mole transfers: Redox mole transfers:
@ -443,7 +459,3 @@ End of simulation.
Reading input data for simulation 2. Reading input data for simulation 2.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.019 Seconds.
-------------------------------

56
phreeqc3-examples/ex17.out
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@ -90,15 +90,16 @@ Initial solution 1. Black Sea water
pH = 8.000 pH = 8.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 30387 Specific Conductance (µS/cm, 25°C) = 30482
Density (g/cm³) = 1.01092 Density (g/cm³) = 1.01090
Volume (L) = 1.00789 Volume (L) = 1.00790
Viscosity (mPa s) = 0.92638
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01 Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.601e-04 Total alkalinity (eq/kg) = 7.601e-04
Total CO2 (mol/kg) = 7.375e-04 Total CO2 (mol/kg) = 7.375e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03 Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.36
Iterations = 8 Iterations = 8
@ -112,7 +113,7 @@ Initial solution 1. Black Sea water
MacInnes MacInnes MacInnes MacInnes
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.669e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15 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 H+ 1.290e-08 1.000e-08 -7.890 -8.000 -0.110 0.00
@ -120,8 +121,8 @@ Initial solution 1. Black Sea water
Br 4.401e-04 Br 4.401e-04
Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07 Br- 4.401e-04 3.007e-04 -3.356 -3.522 -0.165 25.07
C(4) 7.375e-04 C(4) 7.375e-04
HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.91 HCO3- 6.974e-04 4.854e-04 -3.157 -3.314 -0.157 25.88
CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.35 CO3-2 1.577e-05 2.223e-06 -4.802 -5.653 -0.851 -1.45
MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09 MgCO3 1.412e-05 1.412e-05 -4.850 -4.850 0.000 -17.09
CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43 CO2 1.018e-05 1.076e-05 -4.992 -4.968 0.024 34.43
Ca 5.841e-03 Ca 5.841e-03
@ -137,7 +138,7 @@ Mg 2.807e-02
Na 2.544e-01 Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02 S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.32 SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -152,10 +153,10 @@ S(6) 1.527e-02
Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O Bloedite -6.63 -8.98 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.24 -14.12 -10.88 Mg(OH)2 Brucite -3.24 -14.12 -10.88 Mg(OH)2
Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2 Burkeite -14.66 -15.43 -0.77 Na6CO3(SO4)2
Calcite 0.01 -8.49 -8.50 CaCO3 Calcite -0.09 -8.49 -8.41 CaCO3
Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O Carnallite -11.16 -6.74 4.42 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.81 -16.27 -17.08 CaMg(CO3)2 Dolomite 0.82 -16.27 -17.09 CaMg(CO3)2
Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O Epsomite -2.99 -4.84 -1.85 MgSO4:7H2O
Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O Gaylussite -6.22 -15.64 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2 Glaserite -9.69 -13.50 -3.80 NaK3(SO4)2
@ -211,18 +212,19 @@ Initial solution 2. Composition during halite precipitation
pH = 5.000 pH = 5.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 187052 Specific Conductance (µS/cm, 25°C) = 189938
Density (g/cm³) = 1.27230 Density (g/cm³) = 1.27454
Volume (L) = 1.13169 Volume (L) = 1.12971
Viscosity (mPa s) = 3.68619
Activity of water = 0.678 Activity of water = 0.678
Ionic strength (mol/kgw) = 1.111e+01 Ionic strength (mol/kgw) = 1.111e+01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.522e-06 Total alkalinity (eq/kg) = 7.522e-06
Total CO2 (mol/kg) = 6.950e-06 Total CO2 (mol/kg) = 6.950e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 4.629e-02 Electrical balance (eq) = 4.629e-02
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
Iterations = 16 Iterations = 16 (24 overall)
Gamma iterations = 7 Gamma iterations = 7
Osmotic coefficient = 1.72913 Osmotic coefficient = 1.72913
Density of water = 0.99704 Density of water = 0.99704
@ -233,7 +235,7 @@ Initial solution 2. Composition during halite precipitation
MacInnes MacInnes MacInnes MacInnes
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 5.437e-07 1.000e-05 -6.265 -5.000 1.265 0.00 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 OH- 1.211e-08 6.863e-10 -7.917 -9.163 -1.246 11.12
@ -241,10 +243,10 @@ Initial solution 2. Composition during halite precipitation
Br 3.785e-02 Br 3.785e-02
Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.52 Br- 3.785e-02 4.933e-02 -1.422 -1.307 0.115 26.52
C(4) 6.950e-06 C(4) 6.950e-06
HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 46.24 HCO3- 4.243e-06 3.324e-07 -5.372 -6.478 -1.106 37.30
CO2 2.631e-06 1.076e-05 -5.580 -4.968 0.612 34.43 CO2 2.631e-06 1.076e-05 -5.580 -4.968 0.612 34.43
MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09 MgCO3 7.035e-08 7.035e-08 -7.153 -7.153 0.000 -17.09
CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.97 CO3-2 5.753e-09 1.522e-12 -8.240 -11.818 -3.578 14.43
Cl 6.004e+00 Cl 6.004e+00
Cl- 6.004e+00 4.547e+00 0.778 0.658 -0.121 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
@ -256,7 +258,7 @@ Mg 2.354e+00
Na 2.720e+00 Na 2.720e+00
Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22
S(6) 8.986e-01 S(6) 8.986e-01
SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.60 SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 28.39
HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -336,12 +338,12 @@ Solution fractions: Minimum Maximum
Solution 1 8.815e+01 8.780e+01 8.815e+01 Solution 1 8.815e+01 8.780e+01 8.815e+01
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O ( -1.51, -1.67)
Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3 Calcite -3.350e-02 -3.434e-02 -3.253e-02 CaCO3 ( -0.09, )
CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2 CO2(g) -3.151e-02 -3.397e-02 -2.893e-02 CO2 ( -3.50, -3.50)
Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O Gypsum -4.814e-01 -4.951e-01 -4.658e-01 CaSO4:2H2O ( -0.93, )
Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl Halite -1.975e+01 -2.033e+01 -1.902e+01 NaCl ( -3.02, 0.02)
Redox mole transfers: Redox mole transfers:
@ -367,7 +369,3 @@ End of simulation.
Reading input data for simulation 2. Reading input data for simulation 2.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.017 Seconds.
-------------------------------

2526
phreeqc3-examples/ex17b.out
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381
phreeqc3-examples/ex18.out
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@ -117,16 +117,17 @@ Initial solution 1. Recharge number 3
pH = 7.550 pH = 7.550
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 10°C) = 270 Specific Conductance (µS/cm, 10°C) = 271
Density (g/cm³) = 0.99999 Density (g/cm³) = 0.99999
Volume (L) = 1.00035 Volume (L) = 1.00035
Viscosity (mPa s) = 1.31276
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 6.547e-03 Ionic strength (mol/kgw) = 6.543e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.016e-03 Total alkalinity (eq/kg) = 4.016e-03
Total CO2 (mol/kg) = 4.300e-03 Total CO2 (mol/kg) = 4.300e-03
Temperature (°C) = 9.90 Temperature (°C) = 9.90
Electrical balance (eq) = 1.061e-04 Electrical balance (eq) = 1.063e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24
Iterations = 8 Iterations = 8
Total H = 1.110164e+02 Total H = 1.110164e+02
@ -135,73 +136,74 @@ Initial solution 1. Recharge number 3
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03 C(4) 4.300e-03
HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 23.19 HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87
CO2 2.970e-04 2.974e-04 -3.527 -3.527 0.001 33.66 CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -7.22 CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0)
NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00
(CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 (CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99
Ca 1.200e-03 Ca 1.200e-03
Ca+2 1.152e-03 8.322e-04 -2.939 -3.080 -0.141 -18.31 Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31
CaHCO3+ 3.026e-05 2.793e-05 -4.519 -4.554 -0.035 8.96 CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78
CaCO3 4.729e-06 4.736e-06 -5.325 -5.325 0.001 -14.66 CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66
CaOH+ 5.327e-09 4.900e-09 -8.274 -8.310 -0.036 (0) CaOH+ 5.328e-09 4.901e-09 -8.273 -8.310 -0.036 (0)
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0)
Cl 2.000e-05 Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
HCl 1.948e-13 1.960e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06 Fe(2) 1.000e-06
Fe+2 7.296e-07 5.297e-07 -6.137 -6.276 -0.139 -23.20 Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0)
FeCO3 5.287e-08 5.295e-08 -7.277 -7.276 0.001 (0) FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0)
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09
FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0)
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0)
Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0)
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0)
Fe(OH)3- 1.677e-16 1.545e-16 -15.775 -15.811 -0.036 (0) Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0)
H(0) 1.316e-18 H(0) 1.316e-18
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05 K 2.000e-05
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30
Mg 1.010e-03 Mg 1.010e-03
Mg+2 9.661e-04 7.009e-04 -3.015 -3.154 -0.139 -21.10 Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10
MgHCO3+ 3.098e-05 2.848e-05 -4.509 -4.545 -0.036 4.93 MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13
MgCO3 2.207e-06 2.210e-06 -5.656 -5.656 0.001 -17.07 MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07
MgOH+ 2.324e-08 2.147e-08 -7.634 -7.668 -0.034 (0) MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0)
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28
Na 2.000e-05 Na 2.000e-05
Na+ 1.995e-05 1.837e-05 -4.700 -4.736 -0.036 -2.42 Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 4.088e-08 4.095e-08 -7.388 -7.388 0.001 1.80 NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00
NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45
NaCO3- 6.948e-10 6.391e-10 -9.158 -9.194 -0.036 -2.99 NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0)
NaOH 1.897e-22 1.900e-22 -21.722 -21.721 0.001 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04 S(6) 1.600e-04
SO4-2 1.364e-04 9.822e-05 -3.865 -4.008 -0.143 11.87 SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93
CaSO4 1.288e-05 1.290e-05 -4.890 -4.889 0.001 6.78 CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78
MgSO4 1.070e-05 1.071e-05 -4.971 -4.970 0.001 5.11 MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13
KSO4- 1.042e-08 9.604e-09 -7.982 -8.018 -0.035 33.57 NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45
NaSO4- 8.867e-09 8.175e-09 -8.052 -8.087 -0.035 14.34 KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30
FeSO4 6.907e-09 6.917e-09 -8.161 -8.160 0.001 39.09 Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28
HSO4- 2.151e-10 1.978e-10 -9.667 -9.704 -0.036 38.92 FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09
CaHSO4+ 2.152e-12 1.980e-12 -11.667 -11.703 -0.036 (0) HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92
FeHSO4+ 1.370e-15 1.260e-15 -14.863 -14.900 -0.036 (0) CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -209,18 +211,24 @@ S(6) 1.600e-04
Anhydrite -2.97 -7.09 -4.12 CaSO4 Anhydrite -2.97 -7.09 -4.12 CaSO4
Aragonite -0.20 -8.46 -8.25 CaCO3 Aragonite -0.20 -8.46 -8.25 CaCO3
Calcite -0.05 -8.46 -8.41 CaCO3 Arcanite -11.37 -13.48 -2.11 K2SO4
Calcite -0.06 -8.46 -8.40 CaCO3
CH2O -33.73 -33.73 0.00 CH2O CH2O -33.73 -33.73 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2 CO2(g) -2.26 -3.53 -1.27 CO2
Dolomite -0.27 -16.99 -16.72 CaMg(CO3)2 Dolomite -0.11 -16.99 -16.88 CaMg(CO3)2
Epsomite -5.33 -7.17 -1.83 MgSO4:7H2O
Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2 H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.03 -9.47 1.56 NaCl Halite -11.03 -9.47 1.56 NaCl
Melanterite -7.87 -10.28 -2.41 FeSO4:7H2O Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O
Kieserite -5.85 -7.17 -1.32 MgSO4:H2O
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
Mirabilite -11.51 -13.48 -1.97 Na2SO4:10H2O
O2(g) -58.39 -61.15 -2.76 O2 O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3 Siderite -0.86 -11.66 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.25 -13.48 -0.23 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -245,129 +253,138 @@ Initial solution 2. Mysse
pH = 6.610 pH = 6.610
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 63°C) = 9945 Specific Conductance (µS/cm, 63°C) = 9924
Density (g/cm³) = 0.98524 Density (g/cm³) = 0.98525
Volume (L) = 1.01938 Volume (L) = 1.01937
Viscosity (mPa s) = 0.45381
Activity of water = 0.999 Activity of water = 0.999
Ionic strength (mol/kgw) = 7.403e-02 Ionic strength (mol/kgw) = 7.390e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.262e-03 Total alkalinity (eq/kg) = 5.286e-03
Total CO2 (mol/kg) = 6.870e-03 Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00 Temperature (°C) = 63.00
Electrical balance (eq) = 3.239e-03 Electrical balance (eq) = 3.215e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14
Iterations = 8 Iterations = 8 (16 overall)
Total H = 1.110179e+02 Total H = 1.110179e+02
Total O = 5.560449e+01 Total O = 5.560451e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
S(-2)/S(6) -3.6474 -0.2433 S(-2)/S(6) -3.6464 -0.2432
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.981e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62
H+ 2.966e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03 C(4) 6.870e-03
HCO3- 4.713e-03 3.742e-03 -2.327 -2.427 -0.100 26.22 HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07
CO2 1.781e-03 1.812e-03 -2.749 -2.742 0.007 36.36 CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36
CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66
MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00
NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11
CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51
NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45
CO3-2 2.794e-06 1.110e-06 -5.554 -5.955 -0.401 -5.31 MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09
MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 (CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72
(CO2)2 1.628e-07 1.656e-07 -6.788 -6.781 0.007 72.72 FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0)
FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0)
FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.602e-03 3.036e-03 -2.119 -2.518 -0.399 -17.56 Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56
CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42
CaHCO3+ 2.439e-04 1.952e-04 -3.613 -3.709 -0.097 10.66 CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66
CaCO3 1.631e-05 1.659e-05 -4.787 -4.780 0.007 -14.51 CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0)
CaOH+ 2.612e-09 2.050e-09 -8.583 -8.688 -0.105 (0) CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29
FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0)
Fe+2 6.004e-08 2.465e-08 -7.222 -7.608 -0.387 -19.93 Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94
FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81
FeHCO3+ 1.176e-08 9.224e-09 -7.930 -8.035 -0.105 (0) FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0)
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0)
FeCO3 6.455e-10 6.566e-10 -9.190 -9.183 0.007 (0) FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0)
FeCl+ 5.994e-10 4.703e-10 -9.222 -9.328 -0.105 (0) FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0)
FeOH+ 4.985e-10 3.935e-10 -9.302 -9.405 -0.103 (0) FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0)
Fe(OH)2 2.512e-13 2.555e-13 -12.600 -12.593 0.007 (0) Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0)
FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0)
Fe(OH)3- 6.811e-17 5.377e-17 -16.167 -16.269 -0.103 (0) Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0)
H(0) 1.182e-09 H(0) 1.177e-09
H2 5.912e-10 6.014e-10 -9.228 -9.221 0.007 28.58 H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58
K 2.540e-03 K 2.540e-03
K+ 2.393e-03 1.848e-03 -2.621 -2.733 -0.112 10.02 K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94
Mg+2 2.095e-03 8.661e-04 -2.679 -3.062 -0.384 -22.47 Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47
MgHCO3+ 6.553e-05 5.092e-05 -4.184 -4.293 -0.110 6.11 MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11
MgCO3 1.617e-06 1.645e-06 -5.791 -5.784 0.007 -17.09 Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17
MgOH+ 3.331e-07 2.684e-07 -6.477 -6.571 -0.094 (0) MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09
MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 3.089e-02 2.437e-02 -1.510 -1.613 -0.103 0.10 Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10
NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08
NaHCO3 4.167e-05 4.238e-05 -4.380 -4.373 0.007 1.80 NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00
NaCO3- 3.516e-06 2.759e-06 -5.454 -5.559 -0.105 0.55 NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0)
NaOH 1.104e-18 1.123e-18 -17.957 -17.950 0.007 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.070 -63.062 0.007 32.51 O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51
S(-2) 2.600e-04 S(-2) 2.600e-04
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 37.26 H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59
Fe(HS)2 2.820e-07 2.869e-07 -6.550 -6.542 0.007 (0) Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0)
Fe(HS)3- 4.549e-09 3.569e-09 -8.342 -8.447 -0.105 (0) Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0)
S-2 1.457e-09 5.656e-10 -8.837 -9.247 -0.411 (0) S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0)
(H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.296e-02 5.000e-03 -1.887 -2.301 -0.414 17.22 SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79
CaSO4 3.418e-03 3.476e-03 -2.466 -2.459 0.007 8.42 CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42
MgSO4 2.378e-03 2.419e-03 -2.624 -2.616 0.007 6.77 MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94
NaSO4- 9.526e-04 7.564e-04 -3.021 -3.121 -0.100 13.56 NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08
KSO4- 1.472e-04 1.169e-04 -3.832 -3.932 -0.100 34.54 Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17
HSO4- 3.882e-07 3.046e-07 -6.411 -6.516 -0.105 41.70 KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41
FeSO4 3.991e-08 4.059e-08 -7.399 -7.392 0.007 -6.81 HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70
CaHSO4+ 1.417e-08 1.112e-08 -7.849 -7.954 -0.105 (0) FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81
FeHSO4+ 1.150e-13 9.027e-14 -12.939 -13.044 -0.105 (0) CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm) Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.82 -4.75 CaSO4 Anhydrite -0.07 -4.81 -4.75 CaSO4
Aragonite 0.20 -8.47 -8.67 CaCO3 Aragonite 0.19 -8.48 -8.67 CaCO3
Calcite 0.32 -8.47 -8.79 CaCO3 Arcanite -6.17 -7.72 -1.55 K2SO4
CH2O -14.59 -14.59 0.00 CH2O Calcite 0.44 -8.48 -8.92 CaCO3
CO2(g) -0.94 -2.74 -1.80 CO2 CH2O -14.60 -14.60 0.00 CH2O
Dolomite 0.38 -17.49 -17.87 CaMg(CO3)2 CO2(g) -0.95 -2.75 -1.80 CO2
Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2
Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O
FeS(ppt) -1.03 -4.94 -3.92 FeS FeS(ppt) -1.03 -4.94 -3.92 FeS
Gypsum -0.16 -4.82 -4.66 CaSO4:2H2O Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2 H2(g) -6.08 -9.22 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.62 -10.55 -7.94 H2S H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.07 -3.47 1.60 NaCl Halite -5.06 -3.47 1.60 NaCl
Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O
Kieserite -4.09 -5.41 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.94 -4.65 FeS Mackinawite -0.29 -4.94 -4.65 FeS
Melanterite -8.06 -9.91 -1.85 FeSO4:7H2O Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O
Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O
O2(g) -59.99 -63.06 -3.07 O2 O2(g) -59.99 -63.06 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2 Pyrite 7.98 -9.57 -17.54 FeS2
Siderite -2.47 -13.56 -11.10 FeCO3 Siderite -2.48 -13.57 -11.10 FeCO3
Sulfur -2.12 1.98 4.09 S Sulfur -2.11 1.98 4.09 S
Sylvite -4.59 -4.59 0.00 KCl Sylvite -4.57 -4.57 0.00 KCl
Thenardite -5.02 -5.51 -0.49 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -382,7 +399,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -406,17 +423,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 H(0) 1.177e-09 + 0.000e+00 = 1.177e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.253e-03 = 3.064e-02 Na 3.189e-02 + -1.229e-03 = 3.066e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -429,33 +446,33 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 0 = 3 13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5 13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.735333 = 12.7647 34S Anhydrite 13.5 + -0.715702 = 12.7843
13C CH2O -25 + 4.07955 = -20.9205 13C CH2O -25 + 3.93546 = -21.0645
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum Solution fractions: Minimum Maximum
Solution 1 1.000e+00 9.999e-01 1.000e+00 Solution 1 1.000e+00 9.999e-01 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 1.118e-02 1.022e-02 1.193e-02 CaMg(CO3)2 Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49)
Calcite -2.404e-02 -2.597e-02 -2.115e-02 CaCO3 Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44)
Anhydrite 2.294e-02 2.040e-02 2.380e-02 CaSO4 Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07)
CH2O 4.248e-03 2.509e-03 5.833e-03 CH2O CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , )
Goethite 9.936e-04 5.218e-04 1.424e-03 FeOOH Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , )
Pyrite -9.942e-04 -1.424e-03 -5.235e-04 FeS2 Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , )
MgX2 -7.653e-03 -8.578e-03 -6.972e-03 MgX2 MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , )
NaX 1.531e-02 1.394e-02 1.716e-02 NaX NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57)
Redox mole transfers: Redox mole transfers:
Fe(3) 9.936e-04 Fe(3) 9.867e-04
H(0) -1.182e-09 H(0) -1.177e-09
S(-2) -2.248e-03 S(-2) -2.235e-03
Sum of residuals (epsilons in documentation): 2.327e+00 Sum of residuals (epsilons in documentation): 2.313e+00
Sum of delta/uncertainty limit: 4.498e+00 Sum of delta/uncertainty limit: 4.445e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.
@ -466,7 +483,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 1.061e-04 = 4.122e-03 Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -490,17 +507,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.262e-03 + 0.000e+00 = 5.262e-03 Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.435e-04 = 6.527e-03 C(4) 6.870e-03 + -3.426e-04 = 6.527e-03
Ca 1.128e-02 + -1.232e-04 = 1.116e-02 Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.182e-09 + 0.000e+00 = 1.182e-09 H(0) 1.177e-09 + 0.000e+00 = 1.177e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.007e-03 = 3.088e-02 Na 3.189e-02 + -1.229e-03 = 3.066e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -513,7 +530,7 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 2 = 5 13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5 13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.164871 = 13.3351 34S Anhydrite 13.5 + -0.146069 = 13.3539
13C CH2O -25 + 5 = -20 13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
@ -521,25 +538,25 @@ Solution fractions: Minimum Maximum
Solution 1 1.000e+00 1.000e+00 1.000e+00 Solution 1 1.000e+00 1.000e+00 1.000e+00
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 5.474e-03 4.995e-03 5.839e-03 CaMg(CO3)2 Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49)
Calcite -1.223e-02 -1.337e-02 -1.069e-02 CaCO3 Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44)
Anhydrite 2.255e-02 2.040e-02 2.298e-02 CaSO4 Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07)
CH2O 3.512e-03 2.509e-03 4.299e-03 CH2O CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , )
Goethite 7.973e-04 5.218e-04 1.015e-03 FeOOH Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , )
Pyrite -7.979e-04 -1.015e-03 -5.235e-04 FeS2 Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.777e-03 -8.578e-03 -6.972e-03 Ca.75Mg.25X2 Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.555e-02 1.394e-02 1.716e-02 NaX NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57)
Redox mole transfers: Redox mole transfers:
Fe(3) 7.973e-04 Fe(3) 7.909e-04
H(0) -1.182e-09 H(0) -1.177e-09
S(-2) -1.856e-03 S(-2) -1.843e-03
Sum of residuals (epsilons in documentation): 3.402e+00 Sum of residuals (epsilons in documentation): 3.321e+00
Sum of delta/uncertainty limit: 7.461e+00 Sum of delta/uncertainty limit: 7.370e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.
@ -560,7 +577,3 @@ End of simulation.
Reading input data for simulation 2. Reading input data for simulation 2.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.038 Seconds.
-------------------------------

4
phreeqc3-examples/ex19.out
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@ -68,7 +68,3 @@ Reading input data for simulation 1.
-end -end
PRINT PRINT
reset false reset false
-------------------------------
End of Run after 0.016 Seconds.
-------------------------------

4
phreeqc3-examples/ex19b.out
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@ -22,7 +22,3 @@ Reading input data for simulation 1.
TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil TITLE Example 19B.--Cd sorption on X, Hfo and OC in loamy soil
PRINT PRINT
reset false reset false
-------------------------------
End of Run after 0.049 Seconds.
-------------------------------

1245
phreeqc3-examples/ex2.out
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File diff suppressed because it is too large Load Diff

36
phreeqc3-examples/ex2.sel
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@ -2,52 +2,52 @@
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000 1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000
1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000
1 react 1 -99 0 3 7.03885 10.6076 27.000 -0.2825 0.0000 1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000
1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000 1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000
1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000 1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000
1 react 1 -99 0 6 6.99884 10.4047 30.000 -0.2500 0.0000 1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000
1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000 1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000
1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000
1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000
1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000 1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000
1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000 1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000
1 react 1 -99 0 12 6.92213 10.0095 36.000 -0.1862 0.0000 1 react 1 -99 0 12 6.92213 10.0096 36.000 -0.1862 0.0000
1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000 1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000
1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000 1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000
1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000
1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000 1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000
1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000 1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000
1 react 1 -99 0 18 6.85026 9.62805 42.000 -0.1239 0.0000 1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000
1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000 1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000
1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000 1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000
1 react 1 -99 0 21 6.81623 9.44156 45.000 -0.0934 0.0000 1 react 1 -99 0 21 6.81623 9.4423 45.000 -0.0934 0.0000
1 react 1 -99 0 22 6.80517 9.38019 46.000 -0.0833 0.0000 1 react 1 -99 0 22 6.80517 9.38059 46.000 -0.0833 0.0000
1 react 1 -99 0 23 6.79425 9.31898 47.000 -0.0732 0.0000 1 react 1 -99 0 23 6.79425 9.31892 47.000 -0.0732 0.0000
1 react 1 -99 0 24 6.78347 9.25713 48.000 -0.0632 0.0000 1 react 1 -99 0 24 6.78347 9.28758 48.000 -0.0632 0.0000
1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000 1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000
1 react 1 -99 0 26 6.76235 -1.65496 50.000 -0.0432 0.0000 1 react 1 -99 0 26 6.76235 -1.65497 50.000 -0.0432 0.0000
1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000 1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000
1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000 1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000
1 react 1 -99 0 29 6.73173 8.9571 53.000 -0.0136 0.0000 1 react 1 -99 0 29 6.73173 8.91536 53.000 -0.0136 0.0000
1 react 1 -99 0 30 6.72181 -1.62168 54.000 -0.0038 0.0000 1 react 1 -99 0 30 6.72181 -1.62166 54.000 -0.0038 0.0000
1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060 1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060
1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157 1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157
1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254 1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254
1 react 1 -99 0 34 6.67903 8.69145 58.000 0.0000 -0.0350 1 react 1 -99 0 34 6.67903 8.66099 58.000 0.0000 -0.0350
1 react 1 -99 0 35 6.66853 8.63516 59.000 0.0000 -0.0446 1 react 1 -99 0 35 6.66853 8.60479 59.000 0.0000 -0.0446
1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542 1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542
1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638 1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638
1 react 1 -99 0 38 6.63774 8.43727 62.000 0.0000 -0.0733 1 react 1 -99 0 38 6.63774 8.43683 62.000 0.0000 -0.0733
1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828 1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828
1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922
1 react 1 -99 0 41 6.608 8.2729 65.000 0.0000 -0.1016 1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.1016
1 react 1 -99 0 42 6.59833 8.21794 66.000 0.0000 -0.1110 1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110
1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204
1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297 1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297
1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390 1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390
1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483
1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575 1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575
1 react 1 -99 0 48 6.54265 7.89527 72.000 0.0000 -0.1667 1 react 1 -99 0 48 6.54265 7.92563 72.000 0.0000 -0.1667
1 react 1 -99 0 49 6.53376 7.84251 73.000 0.0000 -0.1758 1 react 1 -99 0 49 6.53376 7.87284 73.000 0.0000 -0.1758
1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850 1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850
1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941 1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941

2
phreeqc3-examples/ex20-c13.tsv
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@ -5,4 +5,4 @@ X Netpath
0.020 -1.96 0.020 -1.96
0.030 -1.46 0.030 -1.46
0.040 -1.37 0.040 -1.37
0.050 -1.355 0.050 -1.355

1 X Netpath
5 0.020 -1.96
6 0.030 -1.46
7 0.040 -1.37
8 0.050 -1.355

2
phreeqc3-examples/ex20-c14.tsv
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@ -5,4 +5,4 @@ X Netpath
0.020 2.87 0.020 2.87
0.030 0.51 0.030 0.51
0.040 0.09 0.040 0.09
0.050 0.017 0.050 0.017

1 X Netpath
5 0.020 2.87
6 0.030 0.51
7 0.040 0.09
8 0.050 0.017

90
phreeqc3-examples/ex20a.out
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@ -83,7 +83,7 @@ Initial solution 1.
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.998e-03 Total alkalinity (eq/kg) = 1.998e-03
Total CO2 (mol/kg) = 2.000e-03 Total CO2 (mol/kg) = 2.000e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13 Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 8 Iterations = 8
@ -93,7 +93,7 @@ Initial solution 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.673e-06 1.586e-06 -5.776 -5.800 -0.023 (0) OH- 1.673e-06 1.586e-06 -5.776 -5.800 -0.023 (0)
H3O+ 6.628e-09 6.310e-09 -8.179 -8.200 -0.021 0.00 H3O+ 6.628e-09 6.310e-09 -8.179 -8.200 -0.021 0.00
@ -217,8 +217,8 @@ Calcite 2.54e-07
Isotope Ratio Ratio Input Units Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 2.2204e-13 permil R(D) 1.55760e-04 -1.3101e-11 permil
R(18O) 2.00520e-03 -3.9446e-07 permil R(18O) 2.00520e-03 -3.9447e-07 permil
R(13C) 1.11802e-02 -0.00026756 permil R(13C) 1.11802e-02 -0.00026756 permil
R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil
R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil
@ -249,15 +249,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 -3.3307e-12 0 Alpha D H2(aq)/H2O(l) 1 5.7732e-12 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.254e-09 0 Alpha D HCO3-/H2O(l) 1 2.2555e-09 0
Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5682e-09 0 Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7478e-09 0 Alpha D CH4(aq)/H2O(l) 1 -3.7507e-09 0
Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
@ -281,33 +281,33 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Mass of water (kg) = 9.968e-01 Mass of water (kg) = 9.968e-01
Total alkalinity (eq/kg) = 2.004e-03 Total alkalinity (eq/kg) = 2.004e-03
Total CO2 (mol/kg) = 1.984e-03 Total CO2 (mol/kg) = 1.984e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13 Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 28 Iterations = 64
Total H = 1.109971e+02 Total H = 1.109971e+02
Total O = 5.540110e+01 Total O = 5.540110e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00
H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07
C(-4) 2.764e-27 C(-4) 2.777e-27
CH4 2.763e-27 2.764e-27 -26.559 -26.558 0.000 (0) CH4 2.775e-27 2.777e-27 -26.557 -26.556 0.000 (0)
CH3D 1.721e-30 1.722e-30 -29.764 -29.764 0.000 (0) CH3D 1.729e-30 1.730e-30 -29.762 -29.762 0.000 (0)
C(4) 1.984e-03 C(4) 1.984e-03
HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0)
CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0)
CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0) CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0)
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
@ -315,14 +315,14 @@ C(4) 1.984e-03
CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0) CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
Ca 3.098e-04 Ca 3.098e-04
Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0) Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0)
@ -332,21 +332,21 @@ Ca 3.098e-04
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
D(0) 5.649e-19 D(0) 5.656e-19
HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0) HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0)
D2 4.399e-23 4.401e-23 -22.357 -22.356 0.000 (0) D2 4.404e-23 4.406e-23 -22.356 -22.356 0.000 (0)
D(1) 1.734e-02 D(1) 1.734e-02
HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
H(0) 3.627e-15 H(0) 3.632e-15
H2 1.813e-15 1.814e-15 -14.742 -14.741 0.000 (0) H2 1.815e-15 1.816e-15 -14.741 -14.741 0.000 (0)
HD 5.648e-19 5.651e-19 -18.248 -18.248 0.000 (0) HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0)
Na 1.385e-03 Na 1.385e-03
Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
@ -358,11 +358,11 @@ Na 1.385e-03
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.900 -62.899 0.000 (0) O2 0.000e+00 0.000e+00 -62.901 -62.900 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0)
[13C](-4) 3.064e-29 [13C](-4) 3.079e-29
[13C]H4 3.062e-29 3.064e-29 -28.514 -28.514 0.000 (0) [13C]H4 3.077e-29 3.078e-29 -28.512 -28.512 0.000 (0)
[13C]H3D 1.908e-32 1.909e-32 -31.719 -31.719 0.000 (0) [13C]H3D 1.917e-32 1.918e-32 -31.717 -31.717 0.000 (0)
[13C](4) 2.218e-05 [13C](4) 2.218e-05
H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0)
@ -370,20 +370,20 @@ O(0) 0.000e+00
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0) D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0)
[13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0) [13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0)
[13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0) [13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
@ -392,11 +392,11 @@ O(0) 0.000e+00
H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0) H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+00 [18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) [18O]2 0.000e+00 0.000e+00 -68.296 -68.296 0.000 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -407,10 +407,10 @@ O(0) 0.000e+00
[13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2
[13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D
[13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4
[13C]HD3(g) -36.47 -39.94 -3.46 [13C]HD3 [13C]HD3(g) -36.47 -39.93 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.00 -68.29 -2.29 [18O]2 [18O]2(g) -66.01 -68.30 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
@ -421,8 +421,8 @@ O(0) 0.000e+00
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.93 -41.79 -2.86 CD4 CD4(g) -38.93 -41.79 -2.86 CD4
CH2D2(g) -30.54 -34.17 -3.64 CH2D2 CH2D2(g) -30.53 -34.17 -3.64 CH2D2
CH3D(g) -26.90 -30.37 -3.46 CH3D CH3D(g) -26.90 -30.36 -3.46 CH3D
CH4(g) -23.70 -26.56 -2.86 CH4 CH4(g) -23.70 -26.56 -2.86 CH4
CHD3(g) -34.52 -37.98 -3.46 CHD3 CHD3(g) -34.52 -37.98 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2 CO2(g) -3.12 -4.59 -1.47 CO2
@ -437,7 +437,7 @@ O(0) 0.000e+00
HD[18O](g) -7.75 -6.51 1.25 HD[18O] HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.90 -2.89 O2 O2(g) -60.01 -62.90 -2.89 O2
O[18O](g) -62.70 -65.60 -2.89 O[18O] O[18O](g) -62.71 -65.60 -2.89 O[18O]
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -450,7 +450,3 @@ End of simulation.
Reading input data for simulation 4. Reading input data for simulation 4.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.089 Seconds.
-------------------------------

29025
phreeqc3-examples/ex20b.out
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161
phreeqc3-examples/ex21.out
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@ -107,15 +107,16 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 123 Specific Conductance (µS/cm, 25°C) = 123
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89026
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.000e-03 Ionic strength (mol/kgw) = 1.000e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.451e-09 Total alkalinity (eq/kg) = 1.417e-09
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.451e-09 Electrical balance (eq) = -1.417e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 Iterations = 3
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -124,13 +125,14 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
Cl 1.000e-03 Cl 1.000e-03
Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07 Cl- 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 18.07
HCl 3.321e-11 3.324e-11 -10.479 -10.478 0.000 (0)
H(0) 1.416e-25 H(0) 1.416e-25
H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61 H2 7.078e-26 7.079e-26 -25.150 -25.150 0.000 28.61
Na 1.000e-03 Na 1.000e-03
@ -196,7 +198,7 @@ Reading input data for simulation 2.
120 por_clay = 0.159 120 por_clay = 0.159
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) 140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
@ -210,7 +212,7 @@ Reading input data for simulation 2.
290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4) 290 READ profile_y1$(1), profile_y1$(2), profile_y1$(3), profile_y1$(4)
300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto' 300 DATA '0 1.2e-9', '0 2.5e-5', '0 6e-10', '0 auto'
310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4) 310 READ profile_y2$(1), profile_y2$(2), profile_y2$(3), profile_y2$(4)
350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s) 350 Dw = 2.5e-9 # default tracer diffusion coefficient / (m²/s)
360 nfilt1 = 1 # number of cells in filter 1 360 nfilt1 = 1 # number of cells in filter 1
370 nfilt2 = 1 # number of cells in filter 2 370 nfilt2 = 1 # number of cells in filter 2
380 nclay = 11 # number of clay cells 380 nclay = 11 # number of clay cells
@ -431,15 +433,16 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 7.600 pH = 7.600
pe = 13.120 Equilibrium with O2(g) pe = 13.120 Equilibrium with O2(g)
Specific Conductance (µS/cm, 23°C) = 28919 Specific Conductance (µS/cm, 23°C) = 28957
Density (g/cm³) = 1.01167 Density (g/cm³) = 1.01168
Volume (L) = 0.20147 Volume (L) = 0.20146
Viscosity (mPa s) = 0.96825
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.658e-01 Ionic strength (mol/kgw) = 3.653e-01
Mass of water (kg) = 2.000e-01 Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.787e-04 Total carbon (mol/kg) = 4.811e-04
Total CO2 (mol/kg) = 4.787e-04 Total CO2 (mol/kg) = 4.811e-04
Temperature (°C) = 23.00 Temperature (°C) = 23.00
Electrical balance (eq) = -1.312e-04 Electrical balance (eq) = -1.312e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10
Iterations = 6 Iterations = 6
@ -449,87 +452,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 OH- 5.191e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26
H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00
H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06
C(4) 4.787e-04 C(4) 4.811e-04
HCO3- 3.775e-04 2.682e-04 -3.423 -3.571 -0.148 25.92 HCO3- 3.809e-04 2.707e-04 -3.419 -3.568 -0.148 25.73
CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84
NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 1.80 NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00
MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70
CO2 1.444e-05 1.570e-05 -4.841 -4.804 0.037 34.33 CO2 1.499e-05 1.585e-05 -4.824 -4.800 0.024 34.33
CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61
NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.01 MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09
MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 CO3-2 1.901e-06 4.849e-07 -5.721 -6.314 -0.593 -1.67
CO3-2 1.885e-06 4.805e-07 -5.725 -6.318 -0.594 -3.10 SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0)
SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14
SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 (CO2)2 3.964e-12 4.312e-12 -11.402 -11.365 0.037 68.67
(CO2)2 3.892e-12 4.234e-12 -11.410 -11.373 0.037 68.67
Ca 2.580e-02 Ca 2.580e-02
Ca+2 2.377e-02 6.596e-03 -1.624 -2.181 -0.557 -17.02 Ca+2 2.384e-02 6.616e-03 -1.623 -2.179 -0.557 -17.02
CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42
CaHCO3+ 3.021e-05 2.187e-05 -4.520 -4.660 -0.140 9.84 CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84
CaCO3 4.709e-06 5.122e-06 -5.327 -5.291 0.037 -14.61 CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61
CaOH+ 5.898e-08 4.314e-08 -7.229 -7.365 -0.136 (0) CaOH+ 5.916e-08 4.327e-08 -7.228 -7.364 -0.136 (0)
CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0) CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0)
Cl 3.000e-01 Cl 3.000e-01
Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53
HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.155 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61
Hto 1.140e-09 Hto 1.140e-09
Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0)
K 1.610e-03 K 1.610e-03
K+ 1.591e-03 1.061e-03 -2.798 -2.974 -0.176 9.40 K+ 1.595e-03 1.064e-03 -2.797 -2.973 -0.176 9.40
KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 34.58 KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98
Mg 1.690e-02 Mg 1.690e-02
Mg+2 1.511e-02 4.617e-03 -1.821 -2.336 -0.515 -20.64 Mg+2 1.509e-02 4.612e-03 -1.821 -2.336 -0.515 -20.64
MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17
MgHCO3+ 2.132e-05 1.437e-05 -4.671 -4.843 -0.171 5.70 Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11
MgCO3 1.887e-06 2.053e-06 -5.724 -5.688 0.037 -17.09 MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70
MgOH+ 7.503e-07 5.508e-07 -6.125 -6.259 -0.134 (0) MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09
MgOH+ 7.495e-07 5.502e-07 -6.125 -6.259 -0.134 (0)
Na 2.400e-01 Na 2.400e-01
Na+ 2.377e-01 1.723e-01 -0.624 -0.764 -0.140 -0.85 Na+ 2.374e-01 1.721e-01 -0.624 -0.764 -0.140 -0.85
NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 19.10 NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52
NaHCO3 2.416e-05 2.628e-05 -4.617 -4.580 0.037 1.80 NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00
NaCO3- 1.904e-06 1.393e-06 -5.720 -5.856 -0.136 1.01 NaOH 5.408e-18 5.883e-18 -17.267 -17.230 0.037 (0)
NaOH 5.415e-18 5.890e-18 -17.266 -17.230 0.037 (0)
O(0) 2.437e-04 O(0) 2.437e-04
O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24
S(6) 1.410e-02 S(6) 1.410e-02
SO4-2 8.029e-03 1.874e-03 -2.095 -2.727 -0.632 16.37 SO4-2 7.729e-03 1.805e-03 -2.112 -2.743 -0.632 16.64
NaSO4- 2.249e-03 1.598e-03 -2.648 -2.796 -0.148 19.10 NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52
CaSO4 1.991e-03 2.166e-03 -2.701 -2.664 0.037 7.42 CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42
MgSO4 1.771e-03 1.926e-03 -2.752 -2.715 0.037 5.76 MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17
SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16
KSO4- 1.899e-05 1.349e-05 -4.722 -4.870 -0.148 34.58 Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11
HSO4- 5.993e-09 4.384e-09 -8.222 -8.358 -0.136 40.64 KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98
CaHSO4+ 4.752e-10 3.476e-10 -9.323 -9.459 -0.136 (0) HSO4- 5.771e-09 4.222e-09 -8.239 -8.374 -0.136 40.64
CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0)
Sr 5.050e-04 Sr 5.050e-04
Sr+2 4.622e-04 1.281e-04 -3.335 -3.892 -0.557 -16.73 Sr+2 4.637e-04 1.285e-04 -3.334 -3.891 -0.557 -16.73
SrSO4 4.203e-05 4.572e-05 -4.376 -4.340 0.037 24.16 SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16
SrHCO3+ 6.907e-07 4.908e-07 -6.161 -6.309 -0.148 (0) SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0)
SrCO3 3.405e-08 3.704e-08 -7.468 -7.431 0.037 -14.14 SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14
SrOH+ 3.693e-10 2.589e-10 -9.433 -9.587 -0.154 (0) SrOH+ 3.705e-10 2.598e-10 -9.431 -9.585 -0.154 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(296 K, 1 atm) Phase SI** log IAP log K(296 K, 1 atm)
Anhydrite -0.65 -4.91 -4.26 CaSO4 Anhydrite -0.67 -4.92 -4.26 CaSO4
Aragonite -0.18 -8.50 -8.32 CaCO3 Aragonite -0.17 -8.49 -8.32 CaCO3
Calcite -0.03 -8.50 -8.47 CaCO3 Arcanite -6.78 -8.69 -1.91 K2SO4
Celestite 0.03 -6.62 -6.65 SrSO4 Calcite -0.03 -8.49 -8.47 CaCO3
Celestite 0.01 -6.63 -6.65 SrSO4
CO2(g) -3.36 -4.80 -1.44 CO2 CO2(g) -3.36 -4.80 -1.44 CO2
Dolomite -0.11 -17.15 -17.04 CaMg(CO3)2 Dolomite -0.09 -17.14 -17.05 CaMg(CO3)2
Gypsum -0.33 -4.92 -4.58 CaSO4:2H2O Epsomite -3.36 -5.11 -1.75 MgSO4:7H2O
Gypsum -0.35 -4.93 -4.58 CaSO4:2H2O
H2(g) -41.48 -44.58 -3.10 H2 H2(g) -41.48 -44.58 -3.10 H2
H2O(g) -1.56 -0.00 1.55 H2O H2O(g) -1.56 -0.00 1.55 H2O
Halite -3.03 -1.46 1.57 NaCl Halite -3.03 -1.46 1.57 NaCl
Hexahydrite -3.54 -5.11 -1.57 MgSO4:6H2O
Kieserite -3.91 -5.08 -1.17 MgSO4:H2O
Mirabilite -2.99 -4.32 -1.33 Na2SO4:10H2O
O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000
Strontianite -0.94 -10.21 -9.27 SrCO3 Strontianite -0.94 -10.21 -9.27 SrCO3
Sylvite -4.56 -3.67 0.89 KCl Sylvite -4.56 -3.67 0.89 KCl
Thenardite -3.98 -4.27 -0.29 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -919,6 +929,10 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
60 put(a, 2) 60 put(a, 2)
70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None
END END
WARNING:
Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
WARNING: Maximum iterations exceeded, 100 WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters. WARNING: Numerical method failed with this set of convergence parameters.
@ -1111,13 +1125,12 @@ WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ... WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
TRANSPORT TRANSPORT
shifts 0 shifts 0
punch_frequency 2 punch_frequency 2
punch_cells 3-17 punch_cells 3-17
USER_GRAPH 1 USER_GRAPH 1
WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
-detach -detach
USER_GRAPH 5 Example 21 USER_GRAPH 5 Example 21
-chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2" -chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"
@ -1144,7 +1157,7 @@ WARNING: Maximum iterations exceeded, 100
220 IF cell_no = 3 THEN put(y1, 15) 220 IF cell_no = 3 THEN put(y1, 15)
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400 230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
240 y2 = SYS("Hto") / (tot("water") + edl("water")) 240 y2 = SYS("Hto") / (tot("water") + edl("water"))
250 REM y2 = y2 / 1.4281e+01 250 REM y2 = y2 / 1.4281e+01# conc / kg solid
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2 260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
270 IF (cell_no > 6) THEN GOTO 400 270 IF (cell_no > 6) THEN GOTO 400
280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None 280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None
@ -1152,8 +1165,8 @@ WARNING: Maximum iterations exceeded, 100
300 put(0, 15) 300 put(0, 15)
400 put(xval, 14) 400 put(xval, 14)
END END
END WARNING:
-------------------------------- Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns...
End of Run after 18.281 Seconds.
--------------------------------
END

1608
phreeqc3-examples/ex21_Cs_rad.tsv
View File

File diff suppressed because it is too large Load Diff

170
phreeqc3-examples/ex21_Na_tr_rad.tsv
View File

@ -1,85 +1,85 @@
Days A_22Na Flux Days A_22Na Flux
y_axis 2 1 y_axis 2 1
0.000e+00 0.000e+00 0.000e+00 0.000e+00
5.000e-01 2.775e-20 5.000e-01 2.775e-20
1.000e+00 1.990e-17 1.000e+00 1.990e-17
1.500e+00 5.969e-18 1.500e+00 5.969e-18
2.000e+00 4.300e-15 2.000e+00 4.300e-15
2.500e+00 3.793e-17 2.500e+00 3.793e-17
3.000e+00 3.150e-14 3.000e+00 3.150e-14
3.500e+00 9.832e-17 3.500e+00 9.832e-17
4.000e+00 1.020e-13 4.000e+00 1.020e-13
4.500e+00 1.548e-16 4.500e+00 1.548e-16
5.000e+00 2.130e-13 5.000e+00 2.130e-13
5.480e+00 2.048e-16 5.480e+00 2.048e-16
5.960e+00 3.540e-13 5.960e+00 3.540e-13
6.480e+00 2.347e-16 6.480e+00 2.347e-16
7.000e+00 5.290e-13 7.000e+00 5.290e-13
7.500e+00 2.747e-16 7.500e+00 2.747e-16
8.000e+00 7.260e-13 8.000e+00 7.260e-13
8.500e+00 3.068e-16 8.500e+00 3.068e-16
9.000e+00 9.460e-13 9.000e+00 9.460e-13
9.500e+00 3.124e-16 9.500e+00 3.124e-16
1.000e+01 1.170e-12 1.000e+01 1.170e-12
1.050e+01 3.347e-16 1.050e+01 3.347e-16
1.100e+01 1.410e-12 1.100e+01 1.410e-12
1.150e+01 3.487e-16 1.150e+01 3.487e-16
1.200e+01 1.660e-12 1.200e+01 1.660e-12
1.250e+01 3.626e-16 1.250e+01 3.626e-16
1.300e+01 1.920e-12 1.300e+01 1.920e-12
1.350e+01 3.626e-16 1.350e+01 3.626e-16
1.400e+01 2.180e-12 1.400e+01 2.180e-12
1.450e+01 3.626e-16 1.450e+01 3.626e-16
1.500e+01 2.440e-12 1.500e+01 2.440e-12
1.550e+01 3.766e-16 1.550e+01 3.766e-16
1.600e+01 2.710e-12 1.600e+01 2.710e-12
1.650e+01 3.766e-16 1.650e+01 3.766e-16
1.700e+01 2.980e-12 1.700e+01 2.980e-12
1.751e+01 3.314e-16 1.751e+01 3.314e-16
1.801e+01 3.220e-12 1.801e+01 3.220e-12
1.851e+01 4.085e-16 1.851e+01 4.085e-16
1.900e+01 3.510e-12 1.900e+01 3.510e-12
1.950e+01 3.905e-16 1.950e+01 3.905e-16
2.000e+01 3.790e-12 2.000e+01 3.790e-12
2.050e+01 3.905e-16 2.050e+01 3.905e-16
2.100e+01 4.070e-12 2.100e+01 4.070e-12
2.150e+01 3.905e-16 2.150e+01 3.905e-16
2.200e+01 4.350e-12 2.200e+01 4.350e-12
2.250e+01 3.905e-16 2.250e+01 3.905e-16
2.300e+01 4.630e-12 2.300e+01 4.630e-12
2.351e+01 3.866e-16 2.351e+01 3.866e-16
2.401e+01 4.910e-12 2.401e+01 4.910e-12
2.451e+01 3.487e-16 2.451e+01 3.487e-16
2.501e+01 5.160e-12 2.501e+01 5.160e-12
2.551e+01 4.226e-16 2.551e+01 4.226e-16
2.600e+01 5.460e-12 2.600e+01 5.460e-12
2.650e+01 3.766e-16 2.650e+01 3.766e-16
2.700e+01 5.730e-12 2.700e+01 5.730e-12
2.750e+01 3.905e-16 2.750e+01 3.905e-16
2.800e+01 6.010e-12 2.800e+01 6.010e-12
2.850e+01 3.766e-16 2.850e+01 3.766e-16
2.900e+01 6.280e-12 2.900e+01 6.280e-12
2.950e+01 3.766e-16 2.950e+01 3.766e-16
3.000e+01 6.550e-12 3.000e+01 6.550e-12
3.050e+01 3.766e-16 3.050e+01 3.766e-16
3.100e+01 6.820e-12 3.100e+01 6.820e-12
3.150e+01 3.766e-16 3.150e+01 3.766e-16
3.200e+01 7.090e-12 3.200e+01 7.090e-12
3.250e+01 3.347e-16 3.250e+01 3.347e-16
3.300e+01 7.330e-12 3.300e+01 7.330e-12
3.350e+01 4.045e-16 3.350e+01 4.045e-16
3.400e+01 7.620e-12 3.400e+01 7.620e-12
3.450e+01 3.766e-16 3.450e+01 3.766e-16
3.500e+01 7.890e-12 3.500e+01 7.890e-12
3.550e+01 3.766e-16 3.550e+01 3.766e-16
3.600e+01 8.160e-12 3.600e+01 8.160e-12
3.650e+01 3.766e-16 3.650e+01 3.766e-16
3.700e+01 8.430e-12 3.700e+01 8.430e-12
3.750e+01 3.766e-16 3.750e+01 3.766e-16
3.800e+01 8.700e-12 3.800e+01 8.700e-12
3.850e+01 3.766e-16 3.850e+01 3.766e-16
3.900e+01 8.970e-12 3.900e+01 8.970e-12
3.950e+01 3.766e-16 3.950e+01 3.766e-16
4.000e+01 9.240e-12 4.000e+01 9.240e-12
4.050e+01 3.626e-16 4.050e+01 3.626e-16
4.100e+01 9.500e-12 4.100e+01 9.500e-12

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phreeqc3-examples/ex22.out
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phreeqc3-examples/ex2b.out
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@ -23,7 +23,3 @@ Reading input data for simulation 1.
Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2. Data in ex2b.tsv from Blount and Dickson, 1973, Am. Mineral. 58, 323, fig. 2.
PRINT PRINT
reset false reset false
------------------------------
End of Run after 0.02 Seconds.
------------------------------

687
phreeqc3-examples/ex3.out
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@ -50,16 +50,15 @@ Initial solution 1. Pure water
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 0 Specific Conductance (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99704 Density (g/cm³) = 0.99704
Volume (L) = 1.00297 Volume (L) = 1.00297
Viscosity (mPa s) = 0.89002
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.007e-07 Ionic strength (mol/kgw) = 1.007e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09 Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00 Temperature (°C) = 25.00
Total CO2 (mol/kg) = 0.000e+00
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0 Iterations = 0
@ -69,7 +68,7 @@ Initial solution 1. Pure water
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
@ -105,28 +104,29 @@ Using pure phase assemblage 1.
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.622e-03 3.622e-03 C 3.622e-03 3.621e-03
Ca 1.646e-03 1.646e-03 Ca 1.645e-03 1.645e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.297 Charge balance pH = 7.297 Charge balance
pe = -1.575 Adjusted to redox equilibrium pe = -1.575 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 299 Specific Conductance (µS/cm, 25°C) = 304
Density (g/cm³) = 0.99726 Density (g/cm³) = 0.99726
Volume (L) = 1.00300 Volume (L) = 1.00300
Viscosity (mPa s) = 0.89187
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 4.826e-03 Ionic strength (mol/kgw) = 4.826e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.291e-03 Total alkalinity (eq/kg) = 3.291e-03
Total CO2 (mol/kg) = 3.622e-03 Total CO2 (mol/kg) = 3.622e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17 Iterations = 17
@ -136,29 +136,29 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07 OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07
H+ 5.401e-08 5.048e-08 -7.268 -7.297 -0.029 0.00 H+ 5.402e-08 5.048e-08 -7.267 -7.297 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.394e-25 C(-4) 1.404e-25
CH4 1.394e-25 1.395e-25 -24.856 -24.855 0.000 35.46 CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46
C(4) 3.622e-03 C(4) 3.622e-03
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.73 HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60
CO2 3.399e-04 3.403e-04 -3.469 -3.468 0.000 34.43 CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43
CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70 CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.724e-06 2.785e-06 -5.429 -5.555 -0.126 -5.13 CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.91
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
Ca 1.646e-03 Ca 1.645e-03
Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02 Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02
CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70 CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.213e-09 3.910e-09 -8.375 -8.408 -0.032 (0) CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0)
H(0) 5.084e-15 H(0) 5.093e-15
H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40 O2 0.000e+00 0.000e+00 -63.193 -63.193 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -166,7 +166,7 @@ O(0) 0.000e+00
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -22.05 -24.86 -2.80 CH4 CH4(g) -22.05 -24.85 -2.80 CH4
CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -11.49 -14.59 -3.10 H2 H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
@ -228,103 +228,111 @@ Initial solution 2. Seawater
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52630 Specific Conductance (µS/cm, 25°C) = 52731
Density (g/cm³) = 1.02323 Density (g/cm³) = 1.02327
Volume (L) = 1.01282 Volume (L) = 1.01279
Viscosity (mPa s) = 0.95702
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.747e-01 Ionic strength (mol/kgw) = 6.741e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.182e-03 Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.182e-03 Total CO2 (mol/kg) = 2.240e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.967e-04 Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7 Iterations = 8
Total H = 1.110147e+02 Total H = 1.110148e+02
Total O = 5.563009e+01 Total O = 5.563026e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.182e-03 C(4) 2.240e-03
HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98 HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80 NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00
MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88 CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96
CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40
CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -1.97 CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43
CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43 (CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87
(CO2)2 3.016e-12 3.523e-12 -11.521 -11.453 0.067 68.87
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69 Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96 CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60 CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60
CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0) CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0)
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
H(0) 5.515e-37 HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0)
H(0) 5.516e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66 K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41 Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82 MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09 Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0) MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50 Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80 NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88 NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0)
NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0) O(0) 6.616e-20
O(0) 6.615e-20 O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49 SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84 NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21 MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50 CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85 Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96 KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0) HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.93 -5.20 -4.28 CaSO4 Anhydrite -0.96 -5.24 -4.28 CaSO4
Aragonite 0.61 -7.73 -8.34 CaCO3 Aragonite 0.64 -7.70 -8.34 CaCO3
Calcite 0.75 -7.73 -8.48 CaCO3 Arcanite -5.12 -7.00 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4
CO2(g) -3.39 -4.86 -1.47 CO2 CO2(g) -3.37 -4.83 -1.47 CO2
Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2 Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O
Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2 H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl Halite -2.48 -0.91 1.57 NaCl
Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O
O2(g) -16.52 -19.41 -2.89 O2 O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl Sylvite -3.53 -2.63 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2 Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -366,7 +374,7 @@ Mixture 1.
Elements Molality Moles Elements Molality Moles
C 3.190e-03 3.190e-03 C 3.207e-03 3.207e-03
Ca 4.350e-03 4.350e-03 Ca 4.350e-03 4.350e-03
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
@ -377,114 +385,123 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.349 Charge balance pH = 7.332 Charge balance
pe = -1.871 Adjusted to redox equilibrium pe = 10.251 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18383 Specific Conductance (µS/cm, 25°C) = 18410
Density (g/cm³) = 1.00525 Density (g/cm³) = 1.00526
Volume (L) = 1.00580 Volume (L) = 1.00580
Viscosity (mPa s) = 0.91134
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.088e-01 Ionic strength (mol/kgw) = 2.085e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.026e-03 Total alkalinity (eq/kg) = 3.026e-03
Total CO2 (mol/kg) = 3.190e-03 Total CO2 (mol/kg) = 3.207e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 12 Iterations = 14
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554960e+01 Total O = 5.554965e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.194e-07 2.247e-07 -6.496 -6.648 -0.153 -3.48 OH- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48
H+ 5.626e-08 4.478e-08 -7.250 -7.349 -0.099 0.00 H+ 5.852e-08 4.658e-08 -7.233 -7.332 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 7.127e-24 C(-4) 0.000e+00
CH4 7.127e-24 7.478e-24 -23.147 -23.126 0.021 35.46 CH4 0.000e+00 0.000e+00 -119.973 -119.952 0.021 35.46
C(4) 3.190e-03 C(4) 3.207e-03
HCO3- 2.657e-03 1.975e-03 -2.576 -2.704 -0.129 25.56 HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45
CO2 1.907e-04 2.001e-04 -3.720 -3.699 0.021 34.43 CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43
MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72 MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72
NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80 NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00
CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88 CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88
MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09 MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09
CO3-2 6.770e-06 2.069e-06 -5.169 -5.684 -0.515 -3.57 CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16
NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35 CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60
CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60 (CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87
(CO2)2 7.003e-10 7.347e-10 -9.155 -9.134 0.021 68.87
Ca 4.350e-03 Ca 4.350e-03
Ca+2 3.966e-03 1.260e-03 -2.402 -2.900 -0.498 -17.20 Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20
CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50 CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50
CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88 CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88
CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60 CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60
CaOH+ 6.232e-09 4.641e-09 -8.205 -8.333 -0.128 (0) CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0)
CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0) CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47
H(0) 1.494e-14 HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0)
H2 7.472e-15 7.840e-15 -14.127 -14.106 0.021 28.61 H(0) 9.199e-39
H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51 KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91 Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83
MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72 MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72
MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09 Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98
MgOH+ 5.244e-07 3.997e-07 -6.280 -6.398 -0.118 (0) MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09
MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65 NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35
NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80 NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00
NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35 NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0)
NaOH 2.305e-18 2.419e-18 -17.637 -17.616 0.021 (0) O(0) 3.372e-16
O(0) 0.000e+00 O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40
O2 0.000e+00 0.000e+00 -64.195 -64.174 0.021 30.40 S(-2) 0.000e+00
S(-2) 8.755e-21 HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00
HS- 6.935e-21 4.878e-21 -20.159 -20.312 -0.153 21.00 H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27
H2S 1.820e-21 1.910e-21 -20.740 -20.719 0.021 37.16 S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0)
S-2 4.484e-26 1.316e-26 -25.348 -25.881 -0.533 (0) (H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 16.12 SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83
NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65 NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35
CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50 CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51 Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98
HSO4- 9.259e-09 6.895e-09 -8.033 -8.161 -0.128 40.66 KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0) HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.065e-07 7.615e-08 -6.973 -7.118 -0.146 28.38 H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37
H2SiO4-2 3.785e-13 1.157e-13 -12.422 -12.937 -0.515 (0) H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.70 -4.28 CaSO4 Anhydrite -1.43 -5.71 -4.28 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3 Aragonite -0.26 -8.60 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3 Arcanite -6.23 -8.11 -1.88 K2SO4
CH4(g) -20.32 -23.13 -2.80 CH4 Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -117.15 -119.95 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.30 27.91 32.20 Mg3Si2O5(OH)4 Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2 CO2(g) -2.21 -3.68 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2
Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O
H2(g) -11.00 -14.11 -3.10 H2 Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.22 -38.32 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -19.67 -27.66 -7.99 H2S H2S(g) -116.54 -124.48 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.28 -64.17 -2.89 O2 Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O
O2(g) -12.86 -15.75 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.88 10.88 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.78 10.88 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -14.65 -9.76 4.88 S Sulfur -87.25 -82.37 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.75 18.65 21.40 Mg3Si4O10(OH)2 Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -523,106 +540,109 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.561e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.538e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.884e-03 Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.029e-03 3.029e-03 C 3.056e-03 3.056e-03
Ca 1.207e-02 1.207e-02 Ca 1.196e-02 1.196e-02
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
Mg 8.636e-03 8.636e-03 Mg 8.756e-03 8.756e-03
Na 1.456e-01 1.456e-01 Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03 S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05 Si 2.215e-05 2.215e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.055 Charge balance pH = 7.057 Charge balance
pe = -1.748 Adjusted to redox equilibrium pe = 10.649 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18465 Specific Conductance (µS/cm, 25°C) = 18495
Density (g/cm³) = 1.00533 Density (g/cm³) = 1.00533
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.91039
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.091e-01 Ionic strength (mol/kgw) = 2.089e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.705e-03 Total alkalinity (eq/kg) = 2.723e-03
Total CO2 (mol/kg) = 3.029e-03 Total CO2 (mol/kg) = 3.056e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 5 Iterations = 5
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554912e+01 Total O = 5.554920e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.625e-07 1.143e-07 -6.789 -6.942 -0.153 -3.48 OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48
H+ 1.106e-07 8.804e-08 -6.956 -7.055 -0.099 0.00 H+ 1.102e-07 8.770e-08 -6.958 -7.057 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 2.937e-22 C(-4) 0.000e+00
CH4 2.937e-22 3.082e-22 -21.532 -21.511 0.021 35.46 CH4 0.000e+00 0.000e+00 -120.722 -120.701 0.021 35.46
C(4) 3.029e-03 C(4) 3.056e-03
HCO3- 2.395e-03 1.780e-03 -2.621 -2.749 -0.129 25.56 HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45
CO2 3.379e-04 3.545e-04 -3.471 -3.450 0.021 34.43 CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43
CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88 NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00
NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80 CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88
MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72 MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CO3-2 3.105e-06 9.484e-07 -5.508 -6.023 -0.515 -3.57 CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15
NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35 MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 (CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87
(CO2)2 2.198e-09 2.307e-09 -8.658 -8.637 0.021 68.87 Ca 1.196e-02
Ca 1.207e-02 Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20
Ca+2 1.100e-02 3.493e-03 -1.959 -2.457 -0.498 -17.19 CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50
CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50 CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88
CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88 CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0)
CaOH+ 8.789e-09 6.545e-09 -8.056 -8.184 -0.128 (0) CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0)
CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 3.281e-14 HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0)
H2 1.641e-14 1.722e-14 -13.785 -13.764 0.021 28.61 H(0) 5.232e-39
H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35 K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51 KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30
Mg 8.636e-03 Mg 8.756e-03
Mg+2 7.618e-03 2.587e-03 -2.118 -2.587 -0.469 -20.91 Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91
MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84 MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83
MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72 MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09 Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98
MgOH+ 1.392e-07 1.061e-07 -6.856 -6.974 -0.118 (0) MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65 NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35
NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80 NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00
NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35 NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0)
NaOH 1.172e-18 1.230e-18 -17.931 -17.910 0.021 (0) O(0) 1.042e-15
O(0) 0.000e+00 O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40
O2 0.000e+00 0.000e+00 -64.878 -64.857 0.021 30.40 S(-2) 0.000e+00
S(-2) 4.940e-19 HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00
HS- 3.259e-19 2.292e-19 -18.487 -18.640 -0.153 21.00 H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27
H2S 1.681e-19 1.764e-19 -18.774 -18.753 0.021 37.16 S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0)
S-2 1.072e-24 3.145e-25 -23.970 -24.502 -0.533 (0) (H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 16.12 SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65 NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35
CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50 MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83
MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84 CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51 KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30
HSO4- 1.871e-08 1.393e-08 -7.728 -7.856 -0.128 40.66 Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98
CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0) HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.430e-08 3.883e-08 -7.265 -7.411 -0.146 28.38 H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38
H2SiO4-2 9.822e-14 3.000e-14 -13.008 -13.523 -0.515 (0) H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -630,25 +650,31 @@ Si 2.215e-05
Anhydrite -0.97 -5.25 -4.28 CaSO4 Anhydrite -0.97 -5.25 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.21 -8.09 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -18.71 -21.51 -2.80 CH4 CH4(g) -117.90 -120.70 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 Chrysotile -6.89 25.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2 CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O Epsomite -3.66 -5.39 -1.74 MgSO4:7H2O
H2(g) -10.66 -13.76 -3.10 H2 Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -35.46 -38.56 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -17.70 -25.70 -7.99 H2S H2S(g) -116.96 -124.89 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.96 -64.86 -2.89 O2 Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O
Kieserite -4.22 -5.38 -1.16 MgSO4:H2O
Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O
O2(g) -12.37 -15.26 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -13.02 -8.14 4.88 S Sulfur -87.42 -82.54 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2
Thenardite -4.43 -4.73 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -686,14 +712,14 @@ Using pure phase assemblage 2.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.229e-03 3.229e-03 C 3.252e-03 3.252e-03
Ca 4.390e-03 4.390e-03 Ca 4.396e-03 4.395e-03
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02 Mg 1.652e-02 1.652e-02
@ -703,88 +729,91 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.440 Charge balance pH = 7.437 Charge balance
pe = -2.133 Adjusted to redox equilibrium pe = 10.272 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18387 Specific Conductance (µS/cm, 25°C) = 18414
Density (g/cm³) = 1.00525 Density (g/cm³) = 1.00526
Volume (L) = 1.00580 Volume (L) = 1.00579
Viscosity (mPa s) = 0.91136
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.089e-01 Ionic strength (mol/kgw) = 2.086e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.105e-03 Total alkalinity (eq/kg) = 3.116e-03
Total CO2 (mol/kg) = 3.229e-03 Total CO2 (mol/kg) = 3.252e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 3 Iterations = 3
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554972e+01 Total O = 5.554979e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.940e-07 2.771e-07 -6.405 -6.557 -0.153 -3.48 OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48
H+ 4.562e-08 3.631e-08 -7.341 -7.440 -0.099 0.00 H+ 4.596e-08 3.658e-08 -7.338 -7.437 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 1.385e-22 C(-4) 0.000e+00
CH4 1.385e-22 1.454e-22 -21.858 -21.838 0.021 35.46 CH4 0.000e+00 0.000e+00 -121.070 -121.050 0.021 35.46
C(4) 3.229e-03 C(4) 3.252e-03
HCO3- 2.715e-03 2.019e-03 -2.566 -2.695 -0.129 25.56 HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45
MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72 MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72
CO2 1.580e-04 1.658e-04 -3.801 -3.780 0.021 34.43 CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43
NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80 NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00
CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88 CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09 MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09
CO3-2 8.533e-06 2.607e-06 -5.069 -5.584 -0.515 -3.57 CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16
NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35 CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 (CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87
(CO2)2 4.808e-10 5.045e-10 -9.318 -9.297 0.021 68.87 Ca 4.396e-03
Ca 4.390e-03 Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20
Ca+2 4.000e-03 1.271e-03 -2.398 -2.896 -0.498 -17.20 CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50
CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50 CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88 CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60 CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0)
CaOH+ 7.752e-09 5.773e-09 -8.111 -8.239 -0.128 (0) CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0)
CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 3.289e-14 HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0)
H2 1.644e-14 1.725e-14 -13.784 -13.763 0.021 28.61 H(0) 5.161e-39
H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35 K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35
KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51 KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91 Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83
MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72 MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72
MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09 Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98
MgOH+ 6.464e-07 4.927e-07 -6.189 -6.307 -0.118 (0) MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09
MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65 NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35
NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80 NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00
NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35 NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0)
NaOH 2.843e-18 2.983e-18 -17.546 -17.525 0.021 (0) O(0) 1.071e-15
O(0) 0.000e+00 O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40
O2 0.000e+00 0.000e+00 -64.880 -64.859 0.021 30.40 S(-2) 0.000e+00
S(-2) 1.599e-19 HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00
HS- 1.319e-19 9.275e-20 -18.880 -19.033 -0.153 21.00 H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27
H2S 2.806e-20 2.945e-20 -19.552 -19.531 0.021 37.16 S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0)
S-2 1.052e-24 3.085e-25 -23.978 -24.511 -0.533 (0) (H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.501e-03 1.583e-03 -2.260 -2.800 -0.541 16.12 SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84 MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65 NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35
CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50 CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50
KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51 Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98
HSO4- 7.505e-09 5.589e-09 -8.125 -8.253 -0.128 40.66 KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0) HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.312e-07 9.381e-08 -6.882 -7.028 -0.146 28.37 H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37
H2SiO4-2 5.752e-13 1.757e-13 -12.240 -12.755 -0.515 (0) H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -792,25 +821,31 @@ Si 2.215e-05
Anhydrite -1.42 -5.70 -4.28 CaSO4 Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -19.04 -21.84 -2.80 CH4 CH4(g) -118.25 -121.05 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.75 28.45 32.20 Mg3Si2O5(OH)4 Chrysotile -3.78 28.42 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2 CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2 Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O
H2(g) -10.66 -13.76 -3.10 H2 Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.47 -38.57 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -18.48 -26.47 -7.99 H2S H2S(g) -117.75 -125.69 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.97 -64.86 -2.89 O2 Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O
O2(g) -12.36 -15.25 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -13.80 -8.92 4.88 S Sulfur -88.21 -83.33 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.21 19.19 21.40 Mg3Si4O10(OH)2 Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -823,7 +858,3 @@ End of simulation.
Reading input data for simulation 6. Reading input data for simulation 6.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.017 Seconds.
-------------------------------

230
phreeqc3-examples/ex4.out
View File

@ -68,15 +68,16 @@ Initial solution 1. Precipitation from Central Oklahoma
pH = 4.500 pH = 4.500
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 17 Specific Conductance (µS/cm, 25°C) = 17
Density (g/cm³) = 0.99705 Density (g/cm³) = 0.99705
Volume (L) = 1.00297 Volume (L) = 1.00297
Viscosity (mPa s) = 0.89009
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 8.839e-05 Ionic strength (mol/kgw) = 8.839e-05
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.185e-05 Total alkalinity (eq/kg) = -3.185e-05
Total CO2 (mol/kg) = 1.091e-05 Total CO2 (mol/kg) = 1.091e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.581e-05 Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
Iterations = 3 Iterations = 3
@ -92,22 +93,21 @@ Initial solution 1. Precipitation from Central Oklahoma
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00 H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00
OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13 OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.091e-05 C(4) 1.091e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.66 HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.52
CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65
MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
(CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00
CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -5.36 CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.16
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05
Ca 9.581e-06 Ca 9.581e-06
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
@ -117,40 +117,42 @@ Ca 9.581e-06
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
Cl 6.657e-06 Cl 6.657e-06
Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05
HCl 7.172e-11 7.173e-11 -10.144 -10.144 0.000 (0)
H(0) 1.416e-20 H(0) 1.416e-20
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61
K 9.207e-07 K 9.207e-07
K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99
KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81
Mg 1.769e-06 Mg 1.769e-06
Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83
MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0) Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70
MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0)
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
N(-3) 1.485e-05 N(-3) 1.485e-05
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42
N(5) 1.692e-05 N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47
Na 6.133e-06 Na 6.133e-06
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46
NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00
NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05
NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40
S(6) 1.353e-05 S(6) 1.353e-05
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.43 SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.70
HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46
KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -158,16 +160,22 @@ S(6) 1.353e-05
Anhydrite -5.65 -9.93 -4.28 CaSO4 Anhydrite -5.65 -9.93 -4.28 CaSO4
Aragonite -9.35 -17.69 -8.34 CaCO3 Aragonite -9.35 -17.69 -8.34 CaCO3
Arcanite -15.09 -16.97 -1.88 K2SO4
Calcite -9.21 -17.69 -8.48 CaCO3 Calcite -9.21 -17.69 -8.48 CaCO3
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2 Dolomite -19.02 -36.11 -17.08 CaMg(CO3)2
Epsomite -8.92 -10.66 -1.74 MgSO4:7H2O
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
H2(g) -17.05 -20.15 -3.10 H2 H2(g) -17.05 -20.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -11.97 -10.40 1.57 NaCl Halite -11.97 -10.40 1.57 NaCl
Hexahydrite -9.10 -10.66 -1.57 MgSO4:6H2O
Kieserite -9.50 -10.66 -1.16 MgSO4:H2O
Mirabilite -14.08 -15.32 -1.24 Na2SO4:10H2O
NH3(g) -11.37 -9.58 1.80 NH3 NH3(g) -11.37 -9.58 1.80 NH3
O2(g) -49.19 -52.08 -2.89 O2 O2(g) -49.19 -52.08 -2.89 O2
Sylvite -12.12 -11.22 0.90 KCl Sylvite -12.12 -11.22 0.90 KCl
Thenardite -15.02 -15.32 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -212,15 +220,16 @@ Reaction 1.
pH = 3.148 Charge balance pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 345 Specific Conductance (µS/cm, 25°C) = 345
Density (g/cm³) = 0.99709 Density (g/cm³) = 0.99709
Volume (L) = 0.05017 Volume (L) = 0.05017
Viscosity (mPa s) = 0.89045
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.531e-03 Ionic strength (mol/kgw) = 1.530e-03
Mass of water (kg) = 5.002e-02 Mass of water (kg) = 5.002e-02
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04 Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.581e-05 Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 32 Iterations = 32
@ -230,7 +239,7 @@ Reaction 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
@ -239,38 +248,39 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
C(4) 2.182e-04 C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56
(CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05 K 1.841e-05
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04 N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -280,25 +290,26 @@ N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0)
O(0) 8.552e-08 O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82
HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -306,20 +317,26 @@ S(6) 2.706e-04
Anhydrite -3.21 -7.49 -4.28 CaSO4 Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3 Aragonite -9.52 -17.85 -8.34 CaCO3
Arcanite -11.31 -13.19 -1.88 K2SO4
Calcite -9.37 -17.85 -8.48 CaCO3 Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.89 -136.69 -2.80 CH4 CH4(g) -133.89 -136.69 -2.80 CH4
CO2(g) -2.19 -3.66 -1.47 CO2 CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2 H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.76 -133.75 -7.99 H2S H2S(g) -125.81 -133.75 -7.94 H2S
Halite -9.40 -7.83 1.57 NaCl Halite -9.40 -7.83 1.57 NaCl
Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.06 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O
N2(g) -0.45 -3.62 -3.18 N2 N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3 NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2 O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.33 -87.45 4.88 S Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl Sylvite -9.55 -8.65 0.90 KCl
Thenardite -11.24 -11.54 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -372,15 +389,16 @@ Mixture 1.
pH = 3.148 Charge balance pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 345 Specific Conductance (µS/cm, 25°C) = 345
Density (g/cm³) = 0.99709 Density (g/cm³) = 0.99709
Volume (L) = 1.00332 Volume (L) = 1.00332
Viscosity (mPa s) = 0.89045
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.531e-03 Ionic strength (mol/kgw) = 1.530e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04 Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.162e-04 Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 0 Iterations = 0
@ -390,7 +408,7 @@ Mixture 1.
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00
OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10
@ -399,38 +417,39 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
C(4) 2.182e-04 C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56
(CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08
HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05 K 1.841e-05
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04 N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -440,25 +459,26 @@ N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00
NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0)
NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0)
O(0) 8.552e-08 O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82
HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50
MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83
NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56
CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -466,20 +486,26 @@ S(6) 2.706e-04
Anhydrite -3.21 -7.49 -4.28 CaSO4 Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3 Aragonite -9.52 -17.85 -8.34 CaCO3
Arcanite -11.31 -13.19 -1.88 K2SO4
Calcite -9.37 -17.85 -8.48 CaCO3 Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.89 -136.69 -2.80 CH4 CH4(g) -133.89 -136.69 -2.80 CH4
CO2(g) -2.19 -3.66 -1.47 CO2 CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2 H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.76 -133.75 -7.99 H2S H2S(g) -125.81 -133.75 -7.94 H2S
Halite -9.40 -7.83 1.57 NaCl Halite -9.40 -7.83 1.57 NaCl
Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.06 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O
N2(g) -0.45 -3.62 -3.18 N2 N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3 NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2 O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.33 -87.45 4.88 S Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl Sylvite -9.55 -8.65 0.90 KCl
Thenardite -11.24 -11.54 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -492,7 +518,3 @@ End of simulation.
Reading input data for simulation 3. Reading input data for simulation 3.
------------------------------------ ------------------------------------
-------------------------------
End of Run after 0.015 Seconds.
-------------------------------

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phreeqc3-examples/ex5.out
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phreeqc3-examples/ex5.sel
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sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum
1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990
1 react 1 -99 0 1 8.27921 -4.94286 0.0000e+00 1.0000e+01 -3.1438e-08 1.0000e+01 1.0965e-08 9.9995e+00 -4.9338e-04 9.9995e+00 -4.8692e-04 0.0000e+00 0.0000e+00 -6.1255 1 react 1 -99 0 1 8.27917 -4.94281 0.0000e+00 1.0000e+01 -3.1435e-08 1.0000e+01 1.0959e-08 9.9995e+00 -4.9333e-04 9.9995e+00 -4.8687e-04 0.0000e+00 0.0000e+00 -6.1255
1 react 1 -99 0 2 8.17031 -4.28563 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2691e-04 1.0000e+01 1.4255e-04 0.0000e+00 0.0000e+00 -2.0131 1 react 1 -99 0 2 8.17027 -4.28555 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2684e-04 1.0000e+01 1.4257e-04 0.0000e+00 0.0000e+00 -2.0130
1 react 1 -99 0 3 7.97957 -3.96643 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9360e-03 1.0002e+01 2.3965e-03 0.0000e+00 0.0000e+00 -1.0500 1 react 1 -99 0 3 7.97956 -3.96634 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9359e-03 1.0002e+01 2.3964e-03 0.0000e+00 0.0000e+00 -1.0495
1 react 1 -99 0 4 7.8808 -3.81211 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5579e-03 1.0005e+01 5.1069e-03 0.0000e+00 0.0000e+00 -0.6338 1 react 1 -99 0 4 7.88084 -3.81205 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5578e-03 1.0005e+01 5.1067e-03 0.0000e+00 0.0000e+00 -0.6331
1 react 1 -99 0 5 7.72516 -3.57332 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0118 1 react 1 -99 0 5 7.72534 -3.57335 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0108
1 react 1 -99 0 6 7.71974 -3.5662 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6489e-02 9.5906e-03 9.5906e-03 0.0000 1 react 1 -99 0 6 7.72035 -3.56679 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6488e-02 9.6305e-03 9.6305e-03 0.0000

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phreeqc3-examples/ex6A-B.sel
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sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990
2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949
3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26451 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 4 react 1 -99 0 1 9.10706 8.26456 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98324 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 5 react 1 -99 0 1 9.38811 7.98342 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000
6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135
8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595
8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4663 -8.4693
8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182
8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452
8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 0.0000 -1.3266 -5.1114 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114
8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 -0.0000 -0.7312 -3.9771 8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 0.0000 -0.1746 -2.8896
8 react 1 -99 0 11 9.07064 8.46951 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 -0.0000 -2.1358 8 react 1 -99 0 11 9.07064 8.46954 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 -0.0000 -2.1358
8 react 1 -99 0 12 9.22303 8.39578 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51487 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 8 react 1 -99 0 13 9.30283 -3.51489 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610
8 react 1 -99 0 14 9.38811 8.43828 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 8 react 1 -99 0 14 9.38811 8.43829 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 0.0000 0.0000

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sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
1 react -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 react -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 1.0000e-03 -1.3543 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2453 -0.1973 -3.7280 -8.1826 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2454 -0.1973 -3.7279 -8.1825 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1581 -0.0212 -3.6048 -8.0877 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 3.0000e-03 -1.1582 -0.0212 -3.6047 -8.0876 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 4.0000e-03 -1.0912 -0.0069 -3.4390 -8.0245 1.1000e+00 5.0204e-04 1.1135e-02 3.7205e-05 4.5026e-04 1.6609e-07 0.0000e+00 2 react 4.0000e-03 -1.0914 -0.0069 -3.4389 -8.0244 1.1000e+00 5.0197e-04 1.1134e-02 3.7187e-05 4.5021e-04 1.6610e-07 0.0000e+00
2 react 8.0000e-03 -0.9096 -0.0263 -3.0144 -7.8876 1.1000e+00 2.9375e-03 6.5147e-02 3.3072e-04 2.5199e-03 2.5831e-06 0.0000e+00 2 react 8.0000e-03 -0.9098 -0.0262 -3.0143 -7.8874 1.1000e+00 2.9373e-03 6.5142e-02 3.3055e-04 2.5198e-03 2.5836e-06 0.0000e+00
2 react 1.6000e-02 -0.7175 -0.0600 -2.5773 -7.7537 1.1000e+00 8.3727e-03 1.8565e-01 1.4671e-03 6.6450e-03 2.0140e-05 0.0000e+00 2 react 1.6000e-02 -0.7177 -0.0600 -2.5772 -7.7536 1.1000e+00 8.3718e-03 1.8563e-01 1.4663e-03 6.6449e-03 2.0143e-05 0.0000e+00
2 react 3.2000e-02 -0.5497 -0.1105 -2.1264 -7.6102 1.1000e+00 2.1074e-02 4.6715e-01 5.4354e-03 1.4890e-02 1.4316e-04 0.0000e+00 2 react 3.2000e-02 -0.5499 -0.1104 -2.1263 -7.6101 1.1000e+00 2.1071e-02 4.6708e-01 5.4326e-03 1.4890e-02 1.4316e-04 0.0000e+00
2 react 6.4000e-02 -0.4347 -0.1674 -1.7740 -7.4984 1.1000e+00 5.0854e-02 1.1270e+00 1.7094e-02 3.1521e-02 7.7760e-04 0.0000e+00 2 react 6.4000e-02 -0.4348 -0.1673 -1.7739 -7.4984 1.1000e+00 5.0847e-02 1.1268e+00 1.7087e-02 3.1521e-02 7.7758e-04 0.0000e+00
2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1310e-01 2.5060e+00 4.3740e-02 6.3498e-02 2.6073e-03 0.0000e+00 2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1309e-01 2.5057e+00 4.3730e-02 6.3498e-02 2.6073e-03 0.0000e+00
2 react 2.5000e-01 -0.3427 -0.2371 -1.5130 -7.4286 1.1000e+00 2.4479e-01 5.4234e+00 1.0170e-01 1.2922e-01 6.8256e-03 0.0000e+00 2 react 2.5000e-01 -0.3427 -0.2370 -1.5130 -7.4286 1.1000e+00 2.4478e-01 5.4231e+00 1.0169e-01 1.2922e-01 6.8255e-03 0.0000e+00
2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1045e-01 1.1309e+01 2.1951e-01 2.6076e-01 1.5502e-02 0.0000e+00 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1308e+01 2.1949e-01 2.6076e-01 1.5502e-02 0.0000e+00
2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5607e-01 5.2387e-01 3.2966e-02 0.0000e+00 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5605e-01 5.2387e-01 3.2966e-02 0.0000e+00
3 i_gas -99 -1.5001 -21.5495 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3 i_gas -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00
3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7073e-05 0.0000e+00 3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00
3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2829e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00
3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00
3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00
3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00 3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00
3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7259e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7257e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00
3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9134e-02 3.3559e-02 2.1518e-03 0.0000e+00 3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1518e-03 0.0000e+00
3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6910e-02 6.5530e-02 4.1820e-03 0.0000e+00 3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6909e-02 6.5530e-02 4.1820e-03 0.0000e+00
3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1301e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00
3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9574e-01 5.6594e-01 2.3190e+01 2.5751e-01 2.6196e-01 1.6510e-02 0.0000e+00 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9573e-01 5.6594e-01 2.3190e+01 2.5750e-01 2.6196e-01 1.6510e-02 0.0000e+00
3 react 1.0000e+00 -0.2954 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8500e-01 5.2384e-01 3.2919e-02 0.0000e+00 3 react 1.0000e+00 -0.2955 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8499e-01 5.2384e-01 3.2919e-02 0.0000e+00

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15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08
17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08
20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07
21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82071e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06

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Days Fe(2) Fe(3) pH si_goethite Days Fe(2) Fe(3) pH si_goethite
0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01 0.0000e+00 1.0000e+02 0.0000e+00 7.0000e+00 -9.9990e+01
1.1574e-03 9.8934e+01 1.0659e+00 6.0444e+00 6.6428e+00 1.1574e-03 9.8933e+01 1.0673e+00 6.0448e+00 6.6437e+00
5.7870e-03 9.8192e+01 1.8075e+00 5.8065e+00 6.6545e+00 5.7870e-03 9.8190e+01 1.8102e+00 5.8069e+00 6.6555e+00
4.1667e-02 9.6567e+01 3.4332e+00 5.5216e+00 6.6603e+00 4.1667e-02 9.6561e+01 3.4389e+00 5.5220e+00 6.6614e+00
1.6667e-01 9.4600e+01 5.4003e+00 5.3238e+00 6.6621e+00 1.6667e-01 9.4590e+01 5.4095e+00 5.3242e+00 6.6632e+00
4.1667e-01 9.2711e+01 7.2889e+00 5.1945e+00 6.6628e+00 4.1667e-01 9.2698e+01 7.3016e+00 5.1949e+00 6.6640e+00
1.0000e+00 9.0288e+01 9.7124e+00 5.0720e+00 6.6633e+00 1.0000e+00 9.0271e+01 9.7294e+00 5.0724e+00 6.6644e+00
2.0000e+00 8.7808e+01 1.2192e+01 4.9760e+00 6.6635e+00 2.0000e+00 8.7787e+01 1.2213e+01 4.9764e+00 6.6647e+00
4.0000e+00 8.4698e+01 1.5302e+01 4.8811e+00 6.6638e+00 4.0000e+00 8.4672e+01 1.5328e+01 4.8815e+00 6.6650e+00
6.0000e+00 8.2526e+01 1.7474e+01 4.8262e+00 6.6639e+00 6.0000e+00 8.2496e+01 1.7504e+01 4.8266e+00 6.6651e+00
8.0000e+00 8.0803e+01 1.9197e+01 4.7875e+00 6.6640e+00 8.0000e+00 8.0770e+01 1.9230e+01 4.7879e+00 6.6652e+00
1.0000e+01 7.9352e+01 2.0648e+01 4.7577e+00 6.6640e+00 1.0000e+01 7.9317e+01 2.0683e+01 4.7581e+00 6.6653e+00