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Merged ErrorHandling 6119-6268 changes.

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All reactant structs have been removed.
Tony's pressure uses mu in pressure term of log_k.
Test cases run, discriminant check at 1e-8.

Still want to optimize out some k_temp calls and checks for same T, P, mu.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6269 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2012-03-06 23:42:49 +00:00
parent b9e5edbdc7
commit 0642749631
32 changed files with 8076 additions and 8174 deletions
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20
ex1.out
View File

@ -150,13 +150,13 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.981e-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) 2.180e-03 C(4) 2.180e-03
HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.63 HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.96
MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 (0)
NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 (0)
MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 (0) MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 (0)
NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 (0) NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 (0)
CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 (0)
CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681 -2.43 CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681 -1.08
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0)
CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0) CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0)
UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 (0) UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 (0)
@ -167,14 +167,14 @@ C(4) 2.180e-03
FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 (0) FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 (0)
FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 (0) FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -16.48 Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -15.13
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0)
CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 (0)
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0)
CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0) CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0)
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0) CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 18.16 Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 18.49
MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 (0) MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 (0)
MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 (0) MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 (0)
MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 (0) MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 (0)
@ -207,11 +207,11 @@ Fe(3) 3.711e-08
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 (0) H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 (0)
K 1.058e-02 K 1.058e-02
K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205 9.37 K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205 9.70
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0) KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0)
KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0) KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0)
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -19.80 Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -18.45
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0)
MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 (0)
MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 (0) MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 (0)
@ -229,14 +229,14 @@ Mn(2) 3.773e-09
Mn(3) 5.993e-26 Mn(3) 5.993e-26
Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139 (0) Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250 18.20 NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250 18.53
NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067 (0) NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067 (0)
NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 (0) NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 (0)
N(5) 4.847e-06 N(5) 4.847e-06
NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231 29.33 NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231 29.66
Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 (0) Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -0.87 Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -0.54
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0)
NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 (0)
NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 (0) NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 (0)
@ -244,7 +244,7 @@ Na 4.854e-01
O(0) 4.377e-04 O(0) 4.377e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 (0) O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 (0)
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 15.33 SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 16.68
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0)
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0)
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0)

28
ex10.out
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@ -199,7 +199,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.063 Charge balance pH = 6.063 Charge balance
pe = -0.555 Adjusted to redox equilibrium pe = -0.554 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1695 Specific Conductance (uS/cm, 25 oC) = 1695
Density (g/cm3) = 0.99846 Density (g/cm3) = 0.99846
Activity of water = 0.999 Activity of water = 0.999
@ -208,8 +208,8 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
Total alkalinity (eq/kg) = 2.108e-02 Total alkalinity (eq/kg) = 2.108e-02
Total CO2 (mol/kg) = 5.392e-02 Total CO2 (mol/kg) = 5.392e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 1.940e-13 Electrical balance (eq) = -1.259e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11 Iterations = 11
Total H = 1.110200e+02 Total H = 1.110200e+02
Total O = 5.562835e+01 Total O = 5.562835e+01
@ -222,23 +222,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 0.00 H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058 0.00
OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 (0) OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073 (0)
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07
C(-4) 7.043e-22 C(-4) 6.885e-22
CH4 7.043e-22 7.091e-22 -21.152 -21.149 0.003 (0) CH4 6.885e-22 6.931e-22 -21.162 -21.159 0.003 (0)
C(4) 5.392e-02 C(4) 5.392e-02
CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 (0) CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003 (0)
HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 24.34 HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067 24.39
CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 (0) CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 (0)
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 (0) CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 (0)
CO3-2 1.700e-06 9.199e-07 -5.770 -6.036 -0.267 -3.58 CO3-2 1.700e-06 9.199e-07 -5.770 -6.036 -0.267 -3.39
Ca 1.054e-02 Ca 1.054e-02
Ca+2 9.265e-03 5.015e-03 -2.033 -2.300 -0.267 -17.63 Ca+2 9.265e-03 5.015e-03 -2.033 -2.300 -0.267 -17.44
CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 (0) CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067 (0)
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 (0) CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 (0)
CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 (0) CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070 (0)
H(0) 1.359e-14 H(0) 1.351e-14
H2 6.794e-15 6.839e-15 -14.168 -14.165 0.003 (0) H2 6.755e-15 6.801e-15 -14.170 -14.167 0.003 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.054 -64.051 0.003 (0) O2 0.000e+00 0.000e+00 -64.049 -64.046 0.003 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -246,11 +246,11 @@ O(0) 0.000e+00
Aragonite -0.00 -8.34 -8.34 CaCO3 Aragonite -0.00 -8.34 -8.34 CaCO3
Calcite 0.14 -8.34 -8.48 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -18.29 -21.15 -2.86 CH4 CH4(g) -18.30 -21.16 -2.86 CH4
CO2(g) -0.01 -1.48 -1.47 CO2 CO2(g) -0.01 -1.48 -1.47 CO2
H2(g) -11.01 -14.16 -3.15 H2 H2(g) -11.02 -14.17 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -61.16 -64.05 -2.89 O2 O2(g) -61.15 -64.05 -2.89 O2
------------------ ------------------

20
ex11.out
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@ -141,12 +141,12 @@ Initial solution 1. Initial solution for column
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 (0) H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 (0)
K 2.000e-04 K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.05 K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.07
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 (0) KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 (0)
N(5) 1.200e-03 N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.01 NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.03
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.19 Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.17
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 (0) NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 (0)
O(0) 5.352e-04 O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 (0) O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 (0)
@ -438,13 +438,13 @@ X 1.100e-03 mol
Activity of water = 1.000 Activity of water = 1.000
Ionic strength = 1.200e-03 Ionic strength = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -8.465e-19 Total alkalinity (eq/kg) = -8.682e-19
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -8.404e-17 Electrical balance (eq) = -8.317e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 1 Iterations = 6
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.551035e+01 Total O = 5.551035e+01
@ -459,19 +459,19 @@ X 1.100e-03 mol
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 (0) H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 (0)
K 2.000e-04 K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.05 K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.06
KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 (0) KOH 6.654e-12 6.656e-12 -11.177 -11.177 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 17.88 NH4+ 0.000e+00 0.000e+00 -62.857 -62.874 -0.017 17.89
NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 (0) NH3 0.000e+00 0.000e+00 -65.120 -65.120 0.000 (0)
N(0) 1.729e-19 N(0) 1.729e-19
N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000 (0) N2 8.645e-20 8.647e-20 -19.063 -19.063 0.000 (0)
N(3) 2.485e-16 N(3) 2.485e-16
NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017 (0) NO2- 2.485e-16 2.389e-16 -15.605 -15.622 -0.017 (0)
N(5) 1.200e-03 N(5) 1.200e-03
NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.01 NO3- 1.200e-03 1.154e-03 -2.921 -2.938 -0.017 29.02
Na 1.000e-03 Na 1.000e-03
Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.19 Na+ 1.000e-03 9.621e-04 -3.000 -3.017 -0.017 -1.18
NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 (0) NaOH 6.342e-11 6.344e-11 -10.198 -10.198 0.000 (0)
O(0) 5.352e-04 O(0) 5.352e-04
O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 (0) O2 2.676e-04 2.677e-04 -3.572 -3.572 0.000 (0)

6
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@ -74,9 +74,9 @@
73 1.3869e-10 1.2000e-03 1.2000e-03 2.7576e-10 1.8375e+00 73 1.3869e-10 1.2000e-03 1.2000e-03 2.7576e-10 1.8375e+00
74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00 74 3.2281e-11 1.2000e-03 1.1999e-03 3.9374e-08 1.8625e+00
75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00 75 6.7673e-12 1.2000e-03 1.1890e-03 5.4946e-06 1.8875e+00
76 8.0510e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00 76 8.0509e-13 1.2000e-03 7.0494e-04 2.4753e-04 1.9125e+00
77 2.1968e-14 1.2000e-03 9.6079e-05 5.5196e-04 1.9375e+00 77 2.1968e-14 1.2000e-03 9.6078e-05 5.5196e-04 1.9375e+00
78 4.1771e-16 1.2000e-03 9.1269e-06 5.9544e-04 1.9625e+00 78 4.1771e-16 1.2000e-03 9.1268e-06 5.9544e-04 1.9625e+00
79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00 79 7.6748e-18 1.2000e-03 8.3782e-07 5.9958e-04 1.9875e+00
80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00 80 1.4057e-19 1.2000e-03 7.6671e-08 5.9996e-04 2.0125e+00
81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00 81 2.5740e-21 1.2000e-03 7.0147e-09 6.0000e-04 2.0375e+00

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ex11trn.sel
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@ -7,96 +7,96 @@
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01 5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01
6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01 6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01
7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01 7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
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8.5 2.276345750780e-06 2.276346101866e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077918e-09 8.5 2.276345750780e-06 2.276346101868e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09
9.5 1.396593677778e-07 1.396593921608e-07 2.399999986047e+01 2.055609847093e-03 9.5 1.396593677778e-07 1.396593921609e-07 2.399999986047e+01 2.055609847093e-03
10.5 1.138869021831e-06 1.138869196841e-06 2.399999886125e+01 4.374443607427e-03 10.5 1.138869021831e-06 1.138869196842e-06 2.399999886125e+01 4.374443607427e-03
11.5 2.090811414205e-05 2.090811693114e-05 2.399997909198e+01 2.044715368548e-02 11.5 2.090811414205e-05 2.090811693115e-05 2.399997909198e+01 2.044715368548e-02
12.5 2.951795282278e-04 2.951795617163e-04 2.399970482045e+01 7.995922685941e-02 12.5 2.951795282278e-04 2.951795617164e-04 2.399970482044e+01 7.995922685941e-02
13.5 3.221164570742e-03 3.221164872775e-03 2.399677883486e+01 2.567109777341e-01 13.5 3.221164570742e-03 3.221164872776e-03 2.399677883486e+01 2.567109777341e-01
14.5 2.715473190226e-02 2.715473392144e-02 2.397284526516e+01 6.850286499844e-01 14.5 2.715473190226e-02 2.715473392144e-02 2.397284526516e+01 6.850286499844e-01
15.5 1.753541123879e-01 1.753541220808e-01 2.382464587577e+01 1.533872870596e+00 15.5 1.753541123879e-01 1.753541220807e-01 2.382464587577e+01 1.533872870596e+00
16.5 8.525032220200e-01 8.525032534629e-01 2.314749674272e+01 2.902126148041e+00 16.5 8.525032220200e-01 8.525032534629e-01 2.314749674271e+01 2.902126148041e+00
17.5 3.032149931402e+00 3.032149994217e+00 2.096785000079e+01 4.663139220104e+00 17.5 3.032149931402e+00 3.032149994217e+00 2.096785000079e+01 4.663139220104e+00
18.5 7.550952821146e+00 7.550952899111e+00 1.644904709715e+01 6.385483516941e+00 18.5 7.550952821146e+00 7.550952899111e+00 1.644904709715e+01 6.385483516941e+00
19.5 1.235834674495e+01 1.235834684370e+01 1.164165315612e+01 7.468268986482e+00 19.5 1.235834674495e+01 1.235834684370e+01 1.164165315612e+01 7.468268986482e+00
@ -103,65 +103,65 @@
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 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01 0.166667 2.173421305916e+01 2.173421306342e+01 2.265786933712e+00 2.269804666236e+01
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673618e+00 2.011806700231e+01 9.000873107262e-08 3.939740866237e-05 0.5 1.732877230198e+01 1.732877231884e+01 6.671227673615e+00 2.011806700228e+01 9.000875959495e-08 3.939740867305e-05
0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01 0.833333 1.328083118787e+01 1.328083122257e+01 1.071916876673e+01 1.760855984606e+01
1.16667 9.764783869793e+00 9.764783923631e+00 1.423521606399e+01 1.521226338251e+01 1.16667 9.764783869793e+00 9.764783923618e+00 1.423521606399e+01 1.521226338247e+01
1.5 6.876979954453e+00 6.876980022635e+00 1.712301996456e+01 1.296594983181e+01 1.040652360859e-06 5.528630608510e-05 1.5 6.876979954453e+00 6.876980022626e+00 1.712301996454e+01 1.296594983177e+01 1.040652400256e-06 5.528630609393e-05
1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644689e+01 1.83333 4.633445178532e+00 4.633445251914e+00 1.936655473577e+01 1.089878644686e+01
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911206e+00 2.16667 2.983957613764e+00 2.983957682794e+00 2.101604230601e+01 9.031332911181e+00
2.5 1.835670035272e+00 1.835670093238e+00 2.216432989702e+01 7.375218041959e+00 3.202792262614e-06 1.472462813106e-05 2.5 1.835670035272e+00 1.835670093235e+00 2.216432989702e+01 7.375218041940e+00 3.202792281528e-06 1.472462813423e-05
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030595e+01 5.933464823790e+00 2.83333 1.078309641703e+00 1.078309685853e+00 2.292169030594e+01 5.933464823777e+00
3.16667 6.047271172834e-01 6.047271481606e-01 2.339527284513e+01 4.701369003170e+00 3.16667 6.047271172834e-01 6.047271481586e-01 2.339527284513e+01 4.701369003160e+00
3.5 3.237687663205e-01 3.237687863258e-01 2.367623120832e+01 3.667790507037e+00 5.217031883860e-06 -3.888438052851e-06 3.5 3.237687663205e-01 3.237687863242e-01 2.367623120832e+01 3.667790507030e+00 5.217031890236e-06 -3.888438051283e-06
3.83333 1.655091653734e-01 1.655091774634e-01 2.383449081836e+01 2.816693051608e+00 3.83333 1.655091653734e-01 1.655091774622e-01 2.383449081836e+01 2.816693051604e+00
4.16667 8.080184009388e-02 8.080184694431e-02 2.391919814987e+01 2.128765894914e+00 4.16667 8.080184009388e-02 8.080184694353e-02 2.391919814986e+01 2.128765894911e+00
4.5 3.768529738011e-02 3.768530103386e-02 2.396231469660e+01 1.582979760726e+00 5.639342369830e-06 -2.576981223856e-06 4.5 3.768529738011e-02 3.768530103343e-02 2.396231469660e+01 1.582979760725e+00 5.639342371373e-06 -2.576981223427e-06
4.83333 1.679748179371e-02 1.679748363381e-02 2.398320251464e+01 1.157961083145e+00 4.83333 1.679748179371e-02 1.679748363367e-02 2.398320251464e+01 1.157961083144e+00
5.16667 7.158658672534e-03 7.158659549834e-03 2.399284133922e+01 8.331082803365e-01 5.16667 7.158658672534e-03 7.158659549799e-03 2.399284133922e+01 8.331082803360e-01
5.5 2.918406916536e-03 2.918407313325e-03 2.399708159183e+01 5.894142528793e-01 4.455972089160e-06 -5.025353109410e-07 5.5 2.918406916536e-03 2.918407313317e-03 2.399708159183e+01 5.894142528790e-01 4.455972089426e-06 -5.025353109335e-07
5.83333 1.138704483513e-03 1.138704654053e-03 2.399886129476e+01 4.099953343111e-01 5.83333 1.138704483513e-03 1.138704654052e-03 2.399886129476e+01 4.099953343109e-01
6.16667 4.254614091982e-04 4.254614789556e-04 2.399957453813e+01 2.803548753968e-01 6.16667 4.254614091982e-04 4.254614789557e-04 2.399957453813e+01 2.803548753968e-01
6.5 1.523110828883e-04 1.523111100790e-04 2.399984768864e+01 1.884278508346e-01 2.697942284307e-06 -4.893787285375e-08 6.5 1.523110828883e-04 1.523111100792e-04 2.399984768864e+01 1.884278508345e-01 2.697942284339e-06 -4.893787285391e-08
6.83333 5.227158933236e-05 5.227159944394e-05 2.399994772825e+01 1.244614394094e-01 6.83333 5.227158933236e-05 5.227159944403e-05 2.399994772825e+01 1.244614394094e-01
7.16667 1.720693831522e-05 1.720694190646e-05 2.399998279298e+01 8.078687428794e-02 7.16667 1.720693831522e-05 1.720694190650e-05 2.399998279298e+01 8.078687428793e-02
7.5 5.436060934909e-06 5.436062154223e-06 2.399999456390e+01 5.153218578899e-02 1.262649987294e-06 -2.700900521466e-09 7.5 5.436060934909e-06 5.436062154238e-06 2.399999456390e+01 5.153218578899e-02 1.262649987297e-06 -2.700900521482e-09
7.83333 1.649088195275e-06 1.649088591391e-06 2.399999835090e+01 3.231618817421e-02 7.83333 1.649088195275e-06 1.649088591397e-06 2.399999835090e+01 3.231618817421e-02
8.16667 4.806358157844e-07 4.806359390187e-07 2.399999951937e+01 1.995341519399e-02 8.16667 4.806358157844e-07 4.806359390206e-07 2.399999951937e+01 1.995341519399e-02
8.5 1.346685590700e-07 1.346685958183e-07 2.399999986535e+01 1.218943044691e-02 2.986653164919e-07 -9.009457186958e-11 8.5 1.346685590700e-07 1.346685958189e-07 2.399999986535e+01 1.218943044691e-02 2.986653164921e-07 -9.009457187016e-11
8.83333 3.634651793240e-08 3.634652846300e-08 2.399999996368e+01 7.477181954110e-03 8.83333 3.634651793240e-08 3.634652846317e-08 2.399999996368e+01 7.477181954110e-03
9.16667 9.688299803978e-09 9.688302784750e-09 2.399999999035e+01 4.798414842281e-03 9.16667 9.688299803978e-09 9.688302784800e-09 2.399999999035e+01 4.798414842280e-03
9.5 3.521245209155e-09 3.521246352825e-09 2.399999999651e+01 3.529705335044e-03 9.5 3.521245209155e-09 3.521246352845e-09 2.399999999651e+01 3.529705335044e-03
9.83333 5.266729325119e-09 5.266730973886e-09 2.399999999477e+01 3.350197790839e-03 9.83333 5.266729325119e-09 5.266730973914e-09 2.399999999477e+01 3.350197790838e-03
10.1667 1.826814042878e-08 1.826814578546e-08 2.399999998177e+01 4.187174718013e-03 10.1667 1.826814042878e-08 1.826814578554e-08 2.399999998177e+01 4.187174718012e-03
10.5 6.734157441183e-08 6.734159300559e-08 2.399999993269e+01 6.195634765149e-03 10.5 6.734157441183e-08 6.734159300588e-08 2.399999993269e+01 6.195634765147e-03
10.8333 2.402572726136e-07 2.402573349944e-07 2.399999975977e+01 9.768547400314e-03 10.8333 2.402572726136e-07 2.402573349953e-07 2.399999975977e+01 9.768547400311e-03
11.1667 8.242629300769e-07 8.242631307691e-07 2.399999917575e+01 1.557488011753e-02 11.1667 8.242629300769e-07 8.242631307719e-07 2.399999917575e+01 1.557488011752e-02
11.5 2.716856871595e-06 2.716857489986e-06 2.399999728315e+01 2.462240289780e-02 11.5 2.716856871595e-06 2.716857489994e-06 2.399999728315e+01 2.462240289779e-02
11.8333 8.598766106045e-06 8.598767929430e-06 2.399999140121e+01 3.834130427907e-02 11.8333 8.598766106045e-06 8.598767929449e-06 2.399999140121e+01 3.834130427905e-02
12.1667 2.611765408526e-05 2.611765922569e-05 2.399997388229e+01 5.868256892004e-02 12.1667 2.611765408526e-05 2.611765922573e-05 2.399997388229e+01 5.868256892001e-02
12.5 7.608821445992e-05 7.608822830275e-05 2.399992391168e+01 8.822180939123e-02 12.5 7.608821445992e-05 7.608822830280e-05 2.399992391168e+01 8.822180939117e-02
12.8333 2.124903882618e-04 2.124904238350e-04 2.399978750942e+01 1.302549940491e-01 12.8333 2.124903882618e-04 2.124904238350e-04 2.399978750942e+01 1.302549940490e-01
13.1667 5.685276979853e-04 5.685277851284e-04 2.399943147197e+01 1.888677435756e-01 13.1667 5.685276979853e-04 5.685277851275e-04 2.399943147197e+01 1.888677435755e-01
13.5 1.456485427866e-03 1.456485631126e-03 2.399854351400e+01 2.689553860820e-01 13.5 1.456485427866e-03 1.456485631121e-03 2.399854351400e+01 2.689553860817e-01
13.8333 3.570725867122e-03 3.570726317971e-03 2.399642927315e+01 3.761678784771e-01 13.8333 3.570725867122e-03 3.570726317950e-03 2.399642927315e+01 3.761678784768e-01
14.1667 8.372605102191e-03 8.372606051851e-03 2.399162739320e+01 5.167533414739e-01 14.1667 8.372605102191e-03 8.372606051773e-03 2.399162739320e+01 5.167533414734e-01
14.5 1.876649314861e-02 1.876649504527e-02 2.398123350393e+01 6.972776485213e-01 14.5 1.876649314861e-02 1.876649504502e-02 2.398123350393e+01 6.972776485207e-01
14.8333 4.018818934234e-02 4.018819292756e-02 2.395981180570e+01 9.242063091076e-01 14.8333 4.018818934234e-02 4.018819292708e-02 2.395981180570e+01 9.242063091067e-01
15.1667 8.218523044497e-02 8.218523684703e-02 2.391781476136e+01 1.203349228728e+00 15.1667 8.218523044497e-02 8.218523684627e-02 2.391781476136e+01 1.203349228727e+00
15.5 1.604251797020e-01 1.604251904786e-01 2.383957480726e+01 1.539188295219e+00 15.5 1.604251797020e-01 1.604251904775e-01 2.383957480726e+01 1.539188295217e+00
15.8333 2.987842293055e-01 2.987842463673e-01 2.370121575085e+01 1.934130436527e+00 15.8333 2.987842293055e-01 2.987842463660e-01 2.370121575085e+01 1.934130436525e+00
16.1667 5.307560799548e-01 5.307561053044e-01 2.346924389137e+01 2.387751903542e+00 16.1667 5.307560799548e-01 5.307561053029e-01 2.346924389137e+01 2.387751903539e+00
16.5 8.989923689458e-01 8.989924042219e-01 2.310100759190e+01 2.896119155491e+00 16.5 8.989923689458e-01 8.989924042202e-01 2.310100759190e+01 2.896119155488e+00
16.8333 1.451577886835e+00 1.451577932772e+00 2.254842206287e+01 3.451283515311e+00 16.8333 1.451577886835e+00 1.451577932770e+00 2.254842206287e+01 3.451283515307e+00
17.1667 2.233968006579e+00 2.233968062630e+00 2.176603193265e+01 4.041046701784e+00 17.1667 2.233968006579e+00 2.233968062628e+00 2.176603193265e+01 4.041046701779e+00
17.5 3.276605594066e+00 3.276605658496e+00 2.072339433662e+01 4.649079665446e+00 17.5 3.276605594066e+00 3.276605658494e+00 2.072339433662e+01 4.649079665440e+00
17.8333 4.580028376255e+00 4.580028446844e+00 1.941997154838e+01 5.255447192263e+00 17.8333 4.580028376255e+00 4.580028446843e+00 1.941997154838e+01 5.255447192257e+00
18.1667 6.101260773083e+00 6.101260848195e+00 1.789873914746e+01 5.837547513147e+00 18.1667 6.101260773083e+00 6.101260848194e+00 1.789873914745e+01 5.837547513139e+00
18.5 7.746551133353e+00 7.746551212711e+00 1.625344878367e+01 6.371424480938e+00 18.5 7.746551133353e+00 7.746551212710e+00 1.625344878367e+01 6.371424480930e+00
18.8333 9.375127722697e+00 9.375127807246e+00 1.462487219010e+01 6.833356874108e+00 18.8333 9.375127722697e+00 9.375127807245e+00 1.462487219010e+01 6.833356874099e+00
19.1667 1.081617088116e+01 1.081617097194e+01 1.318382902644e+01 7.201583440769e+00 19.1667 1.081617088116e+01 1.081617097194e+01 1.318382902643e+01 7.201583440760e+00
19.5 1.189712387179e+01 1.189712396854e+01 1.210287603071e+01 7.457991576124e+00 19.5 1.189712387179e+01 1.189712396854e+01 1.210287603070e+01 7.457991576114e+00
19.8333 1.247719247117e+01 1.247719257163e+01 1.152280742811e+01 7.589588377811e+00 19.8333 1.247719247117e+01 1.247719257163e+01 1.152280742810e+01 7.589588377801e+00
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
-99 25.000 0.0000e+00 0.0000e+00 0.0000e+00 -99 25.000 0.0000e+00 0.0000e+00 0.0000e+00

12
ex13a.out
View File

@ -164,10 +164,10 @@ Initial solution 1.
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)
@ -234,7 +234,7 @@ X 1.000e-03 mol
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -3.350e-10 Electrical balance (eq) = -3.350e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -249,17 +249,17 @@ X 1.000e-03 mol
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0)
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0)
N(3) 2.119e-16 N(3) 2.119e-16
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)

12
ex13ac.out
View File

@ -164,10 +164,10 @@ Initial solution 1.
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)
@ -234,7 +234,7 @@ X 1.000e-03 mol
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -3.350e-10 Electrical balance (eq) = -3.350e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -249,17 +249,17 @@ X 1.000e-03 mol
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0)
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0)
N(3) 2.119e-16 N(3) 2.119e-16
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)

12
ex13b.out
View File

@ -164,10 +164,10 @@ Initial solution 1.
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)
@ -234,7 +234,7 @@ X 1.000e-03 mol
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -3.350e-10 Electrical balance (eq) = -3.350e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -249,17 +249,17 @@ X 1.000e-03 mol
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0)
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0)
N(3) 2.119e-16 N(3) 2.119e-16
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)

12
ex13c.out
View File

@ -164,10 +164,10 @@ Initial solution 1.
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.05 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.07
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.01 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.03
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)
@ -234,7 +234,7 @@ X 1.000e-03 mol
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -3.350e-10 Electrical balance (eq) = -3.350e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 0 Iterations = 5
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550973e+01 Total O = 5.550973e+01
@ -249,17 +249,17 @@ X 1.000e-03 mol
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0) H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 (0)
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.04 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.06
KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0) KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.87 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0) NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 (0)
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0) N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 (0)
N(3) 2.119e-16 N(3) 2.119e-16
NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0) NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 (0)
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.00 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.02
O(0) 5.112e-04 O(0) 5.112e-04
O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0) O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 (0)

34
ex14.out
View File

@ -253,8 +253,8 @@ 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 1.020e-01 1.982e-03 Calcite -0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -280,7 +280,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.098e-10 Electrical balance (eq) = -1.098e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 4 Iterations = 5
Total H = 1.110158e+02 Total H = 1.110158e+02
Total O = 5.553513e+01 Total O = 5.553513e+01
@ -373,11 +373,11 @@ S(6) 4.725e-03
As_native -81.04 -93.57 -12.53 As As_native -81.04 -93.57 -12.53 As
Brucite -6.63 10.21 16.84 Mg(OH)2 Brucite -6.63 10.21 16.84 Mg(OH)2
Ca3(AsO4)2:4w -11.21 -30.12 -18.91 Ca3(AsO4)2:4H2O Ca3(AsO4)2:4w -11.21 -30.12 -18.91 Ca3(AsO4)2:4H2O
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.18 -143.04 -2.86 CH4 CH4(g) -140.18 -143.04 -2.86 CH4
Claudetite -62.08 -63.42 -1.34 As2O3 Claudetite -62.08 -63.42 -1.34 As2O3
CO2(g) -0.78 -2.24 -1.47 CO2 CO2(g) -0.78 -2.24 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
@ -631,8 +631,8 @@ Using pure phase assemblage 0.
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 -4.067e-03 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03
Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04
Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -655,7 +655,7 @@ Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
Total alkalinity (eq/kg) = 6.057e-03 Total alkalinity (eq/kg) = 6.057e-03
Total CO2 (mol/kg) = 7.120e-03 Total CO2 (mol/kg) = 7.120e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.213e-15 Electrical balance (eq) = 4.572e-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
@ -730,10 +730,10 @@ S(6) 2.351e-04
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O
Brucite -5.80 11.04 16.84 Mg(OH)2 Brucite -5.80 11.04 16.84 Mg(OH)2
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.69 -143.55 -2.86 CH4 CH4(g) -140.69 -143.55 -2.86 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 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
@ -989,7 +989,7 @@ Cell 1.
Using solution 1. Solution after simulation 4. Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5. Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1. Surface assemblage after simulation 5. Using surface 1.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage-------------------------------- -------------------------------Phase assemblage--------------------------------
@ -998,7 +998,7 @@ 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 -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite -0.00 -17.09 -17.09 1.564e+00 1.564e+00 1.077e-06 Dolomite 0.00 -17.09 -17.09 1.564e+00 1.564e+00 1.077e-06
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
@ -1031,10 +1031,10 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.346e-01 6.692e-01 6.692e-01 -0.000 CaX2 3.346e-01 6.692e-01 6.692e-01 0.000
MgX2 1.649e-01 3.298e-01 3.298e-01 -0.000 MgX2 1.649e-01 3.298e-01 3.298e-01 0.000
NaX 1.058e-03 1.058e-03 1.058e-03 -0.000 NaX 1.058e-03 1.058e-03 1.058e-03 0.000
HX 8.600e-06 8.600e-06 8.600e-06 -0.000 HX 8.600e-06 8.600e-06 8.600e-06 0.000
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -1157,7 +1157,7 @@ S(6) 2.351e-04
CH4(g) -140.69 -143.55 -2.86 CH4 CH4(g) -140.69 -143.55 -2.86 CH4
Claudetite -73.43 -74.77 -1.34 As2O3 Claudetite -73.43 -74.77 -1.34 As2O3
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 -17.09 -17.09 CaMg(CO3)2
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O

12
ex15.sel
View File

@ -4,9 +4,9 @@
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
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 1 transp 10 9.5 18000 5 6 14.3937 4.1636e-17 4.8355e-19 8.3075e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3586e-15 7.6671e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7753e-16 1.3406e-04
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04
1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04 1 transp 10 9.5 32400 9 6.12883 14.264 3.7779e-12 1.9561e-09 5.6030e-08 1.0331e-09 9.5000e+00 4.8525e-13 5.5433e-13 1.3445e-04
1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04 1 transp 10 9.5 36000 10 6.2369 14.1549 9.6448e-12 8.0004e-09 1.1153e-07 1.6551e-09 1.0500e+01 9.8421e-13 2.4608e-12 1.3556e-04
@ -88,7 +88,7 @@
3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04 3 transp 20 9.75 32400 18 6.0982 14.2948 2.5897e-12 6.9410e-10 4.1215e-08 5.3477e-10 9.2500e+00 1.5046e-13 1.1367e-13 1.3395e-04
3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04 3 transp 20 9.75 36000 20 6.20728 14.1848 7.5082e-12 3.8106e-09 9.2952e-08 1.0126e-09 1.0250e+01 4.0151e-13 7.6561e-13 1.3465e-04
3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04 3 transp 20 9.75 39600 22 6.28545 14.1059 1.3116e-11 1.1318e-08 1.3563e-07 1.7217e-09 1.1250e+01 8.1923e-13 2.6789e-12 1.3586e-04
3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4964e-12 6.7447e-12 1.3740e-04 3 transp 20 9.75 43200 24 6.33761 14.0534 1.7886e-11 2.5308e-08 1.6402e-07 2.8233e-09 1.2250e+01 1.4963e-12 6.7447e-12 1.3740e-04
3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04 3 transp 20 9.75 46800 26 6.37759 14.0132 2.2122e-11 4.8085e-08 1.8503e-07 4.3370e-09 1.3250e+01 2.5327e-12 1.4004e-11 1.3918e-04
3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04 3 transp 20 9.75 50400 28 6.41058 13.98 2.6101e-11 8.1880e-08 2.0233e-07 6.2593e-09 1.4250e+01 4.0203e-12 2.5577e-11 1.4114e-04
3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04 3 transp 20 9.75 54000 30 6.43869 13.9517 2.9881e-11 1.2863e-07 2.1712e-07 8.5892e-09 1.5250e+01 6.0449e-12 4.2563e-11 1.4326e-04
@ -98,7 +98,7 @@
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 0.0000e+00 0.0000e+00 0.0000e+00
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 3.3180e-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
4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04 4 transp 20 9.75 86400 8 6.58366 13.8058 5.3964e-11 1.1969e-06 2.8083e-07 4.4255e-08 2.4250e+01 5.8011e-11 5.2415e-10 1.6773e-04
@ -138,7 +138,7 @@
4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04 4 transp 20 9.75 208800 76 6.10107 14.2923 4.5247e-12 3.8709e-07 7.1536e-08 1.7070e-07 5.8250e+01 6.4410e-10 2.7315e-10 2.6534e-04
4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04 4 transp 20 9.75 212400 78 6.08637 14.307 3.8454e-12 3.2523e-07 6.2889e-08 1.6875e-07 5.9250e+01 6.5521e-10 2.3247e-10 2.6630e-04
4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04 4 transp 20 9.75 216000 80 6.07332 14.3201 3.2542e-12 2.7189e-07 5.4844e-08 1.6671e-07 6.0250e+01 6.6519e-10 1.9677e-10 2.6709e-04
4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7452e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04 4 transp 20 9.75 219600 82 6.06184 14.3316 2.7422e-12 2.2626e-07 4.7453e-08 1.6463e-07 6.1250e+01 6.7412e-10 1.6570e-10 2.6770e-04
4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04 4 transp 20 9.75 223200 84 6.05183 14.3417 2.3008e-12 1.8750e-07 4.0743e-08 1.6260e-07 6.2250e+01 6.8205e-10 1.3887e-10 2.6816e-04
4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04 4 transp 20 9.75 226800 86 6.04319 14.3504 1.9223e-12 1.5479e-07 3.4723e-08 1.6067e-07 6.3250e+01 6.8906e-10 1.1587e-10 2.6847e-04
4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04 4 transp 20 9.75 230400 88 6.03578 14.3578 1.5993e-12 1.2734e-07 2.9385e-08 1.5887e-07 6.4250e+01 6.9524e-10 9.6273e-11 2.6865e-04

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@ -217,38 +217,38 @@ Initial solution 2.
OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018 (0) OH- 6.579e-08 6.316e-08 -7.182 -7.200 -0.018 (0)
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 8.559e-04 -3.050 -3.068 -0.017 24.30 HCO3- 8.907e-04 8.559e-04 -3.050 -3.068 -0.017 24.31
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 (0) CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 (0)
CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 (0) CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 (0)
MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 (0) MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 (0)
CO3-2 2.971e-07 2.533e-07 -6.527 -6.596 -0.069 -3.74 CO3-2 2.971e-07 2.533e-07 -6.527 -6.596 -0.069 -3.70
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 (0) NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 (0)
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 (0) CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 (0)
MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 (0) MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 (0)
NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 (0) NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 (0)
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.566e-04 2.186e-04 -3.591 -3.660 -0.069 -17.79 Ca+2 2.566e-04 2.186e-04 -3.591 -3.660 -0.069 -17.75
CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 (0) CaHCO3+ 2.485e-06 2.387e-06 -5.605 -5.622 -0.017 (0)
CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 (0) CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 (0)
CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 (0) CaCO3 9.299e-08 9.302e-08 -7.032 -7.031 0.000 (0)
CaOH+ 2.384e-10 2.289e-10 -9.623 -9.640 -0.018 (0) CaOH+ 2.384e-10 2.289e-10 -9.623 -9.640 -0.018 (0)
CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018 (0) CaHSO4+ 8.551e-13 8.211e-13 -12.068 -12.086 -0.018 (0)
Cl 3.000e-05 Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 17.83 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 17.84
H(0) 3.555e-25 H(0) 3.555e-25
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 (0) H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 (0)
K 4.000e-05 K 4.000e-05
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.04 K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.05
KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018 (0) KSO4- 5.696e-09 5.470e-09 -8.244 -8.262 -0.018 (0)
KOH 8.398e-13 8.401e-13 -12.076 -12.076 0.000 (0) KOH 8.398e-13 8.401e-13 -12.076 -12.076 0.000 (0)
Mg 7.101e-05 Mg 7.101e-05
Mg+2 7.008e-05 5.978e-05 -4.154 -4.223 -0.069 -21.11 Mg+2 7.008e-05 5.978e-05 -4.154 -4.223 -0.069 -21.07
MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 (0) MgHCO3+ 6.235e-07 5.987e-07 -6.205 -6.223 -0.018 (0)
MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 (0) MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 (0)
MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 (0) MgCO3 1.444e-08 1.445e-08 -7.840 -7.840 0.000 (0)
MgOH+ 1.426e-09 1.370e-09 -8.846 -8.863 -0.018 (0) MgOH+ 1.426e-09 1.370e-09 -8.846 -8.863 -0.018 (0)
Na 2.590e-04 Na 2.590e-04
Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.20 Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.19
NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 (0) NaHCO3 1.196e-07 1.197e-07 -6.922 -6.922 0.000 (0)
NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 (0) NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 (0)
NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 (0) NaCO3- 1.221e-09 1.173e-09 -8.913 -8.931 -0.018 (0)
@ -256,7 +256,7 @@ Na 2.590e-04
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 (0) O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 (0)
S(6) 2.500e-05 S(6) 2.500e-05
SO4-2 2.380e-05 2.027e-05 -4.623 -4.693 -0.070 14.02 SO4-2 2.380e-05 2.027e-05 -4.623 -4.693 -0.070 14.06
CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 (0) CaSO4 8.841e-07 8.843e-07 -6.054 -6.053 0.000 (0)
MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 (0) MgSO4 2.840e-07 2.841e-07 -6.547 -6.547 0.000 (0)
NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 (0) NaSO4- 2.631e-08 2.526e-08 -7.580 -7.598 -0.018 (0)

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@ -215,7 +215,7 @@ Initial solution 2. Composition during halite precipitation
Temperature (deg C) = 25.00 Temperature (deg 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 = 17 Iterations = 16
Gamma iterations = 7 Gamma iterations = 7
Osmotic coefficient = 1.71249 Osmotic coefficient = 1.71249
Density of water = 0.99706 Density of water = 0.99706
@ -232,24 +232,24 @@ Initial solution 2. Composition during halite precipitation
OH- 1.202e-08 6.837e-10 -7.920 -9.165 -1.245 (0) OH- 1.202e-08 6.837e-10 -7.920 -9.165 -1.245 (0)
H2O 5.551e+01 6.806e-01 1.744 -0.167 0.000 18.07 H2O 5.551e+01 6.806e-01 1.744 -0.167 0.000 18.07
Br 3.785e-02 Br 3.785e-02
Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116 25.00 Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116 25.28
C(4) 6.839e-06 C(4) 6.839e-06
HCO3- 4.519e-06 3.369e-07 -5.345 -6.473 -1.128 24.58 HCO3- 4.519e-06 3.369e-07 -5.345 -6.473 -1.128 24.86
CO2 2.248e-06 1.077e-05 -5.648 -4.968 0.680 (0) CO2 2.248e-06 1.077e-05 -5.648 -4.968 0.680 (0)
MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000 (0) MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000 (0)
CO3-2 5.827e-09 1.543e-12 -8.235 -11.812 -3.577 -2.64 CO3-2 5.827e-09 1.543e-12 -8.235 -11.812 -3.577 -1.49
Cl 6.004e+00 Cl 6.004e+00
Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124 18.11 Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124 18.39
K 4.578e-01 K 4.578e-01
K+ 4.578e-01 4.785e-01 -0.339 -0.320 0.019 9.32 K+ 4.578e-01 4.785e-01 -0.339 -0.320 0.019 9.60
Mg 2.354e+00 Mg 2.354e+00
Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335 -20.01 Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335 -18.86
MgOH+ 6.271e-06 5.379e-06 -5.203 -5.269 -0.067 (0) MgOH+ 6.271e-06 5.379e-06 -5.203 -5.269 -0.067 (0)
MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000 (0) MgCO3 6.655e-08 6.655e-08 -7.177 -7.177 0.000 (0)
Na 2.720e+00 Na 2.720e+00
Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503 -0.92 Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503 -0.64
S(6) 8.986e-01 S(6) 8.986e-01
SO4-2 8.986e-01 2.260e-03 -0.046 -2.646 -2.599 15.12 SO4-2 8.986e-01 2.260e-03 -0.046 -2.646 -2.599 16.27
HSO4- 2.669e-06 2.153e-06 -5.574 -5.667 -0.093 (0) HSO4- 2.669e-06 2.153e-06 -5.574 -5.667 -0.093 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -308,7 +308,7 @@ Solution 1: Black Sea water
Solution 2: Composition during halite precipitation Solution 2: Composition during halite precipitation
Input Delta Input+Delta Input Delta Input+Delta
pH 5.000e+00 + 6.124e-12 = 5.000e+00 pH 5.000e+00 + 3.408e-12 = 5.000e+00
Alkalinity 7.718e-06 + 0.000e+00 = 7.718e-06 Alkalinity 7.718e-06 + 0.000e+00 = 7.718e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02 Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(4) 6.839e-06 + 0.000e+00 = 6.839e-06 C(4) 6.839e-06 + 0.000e+00 = 6.839e-06

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File diff suppressed because it is too large Load Diff

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@ -269,26 +269,26 @@ Initial solution 2. Mysse
H+ 2.963e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H+ 2.963e-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- 4.711e-03 3.746e-03 -2.327 -2.426 -0.100 23.86 HCO3- 4.711e-03 3.746e-03 -2.327 -2.426 -0.100 23.91
CO2 1.784e-03 1.814e-03 -2.749 -2.741 0.007 (0) CO2 1.784e-03 1.814e-03 -2.749 -2.741 0.007 (0)
CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 (0) CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 (0)
MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 (0) MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 (0)
NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 (0) NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 (0)
CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 (0) CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 (0)
NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 (0) NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 (0)
CO3-2 2.780e-06 1.112e-06 -5.556 -5.954 -0.398 -5.76 CO3-2 2.780e-06 1.112e-06 -5.556 -5.954 -0.398 -5.55
MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 (0) MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 (0)
FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105 (0) FeHCO3+ 1.177e-08 9.248e-09 -7.929 -8.034 -0.105 (0)
FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007 (0) FeCO3 6.474e-10 6.583e-10 -9.189 -9.182 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.217e-03 2.899e-03 -2.142 -2.538 -0.396 -17.80 Ca+2 7.217e-03 2.899e-03 -2.142 -2.538 -0.396 -17.59
CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 (0) CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 (0)
CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 (0) CaHCO3+ 2.347e-04 1.867e-04 -3.629 -3.729 -0.100 (0)
CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 (0) CaCO3 1.560e-05 1.586e-05 -4.807 -4.800 0.007 (0)
CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105 (0) CaHSO4+ 1.322e-08 1.039e-08 -7.879 -7.983 -0.105 (0)
CaOH+ 2.491e-09 1.957e-09 -8.604 -8.708 -0.105 (0) CaOH+ 2.491e-09 1.957e-09 -8.604 -8.708 -0.105 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.381e-02 -1.748 -1.860 -0.111 17.05 Cl- 1.785e-02 1.381e-02 -1.748 -1.860 -0.111 17.10
FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105 (0) FeCl+ 5.988e-10 4.706e-10 -9.223 -9.327 -0.105 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007 (0) Fe(HS)2 2.830e-07 2.878e-07 -6.548 -6.541 0.007 (0)
@ -303,17 +303,17 @@ Fe(2) 4.000e-07
H(0) 1.190e-09 H(0) 1.190e-09
H2 5.948e-10 6.048e-10 -9.226 -9.218 0.007 (0) H2 5.948e-10 6.048e-10 -9.226 -9.218 0.007 (0)
K 2.540e-03 K 2.540e-03
K+ 2.394e-03 1.852e-03 -2.621 -2.732 -0.111 10.01 K+ 2.394e-03 1.852e-03 -2.621 -2.732 -0.111 10.06
KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105 (0) KSO4- 1.459e-04 1.146e-04 -3.836 -3.941 -0.105 (0)
KOH 2.569e-11 2.613e-11 -10.590 -10.583 0.007 (0) KOH 2.569e-11 2.613e-11 -10.590 -10.583 0.007 (0)
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 (0) MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 (0)
Mg+2 2.113e-03 8.783e-04 -2.675 -3.056 -0.381 -22.99 Mg+2 2.113e-03 8.783e-04 -2.675 -3.056 -0.381 -22.78
MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 (0) MgHCO3+ 6.578e-05 5.169e-05 -4.182 -4.287 -0.105 (0)
MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 (0) MgCO3 1.642e-06 1.670e-06 -5.784 -5.777 0.007 (0)
MgOH+ 3.463e-07 2.721e-07 -6.461 -6.565 -0.105 (0) MgOH+ 3.463e-07 2.721e-07 -6.461 -6.565 -0.105 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 3.090e-02 2.435e-02 -1.510 -1.613 -0.103 0.42 Na+ 3.090e-02 2.435e-02 -1.510 -1.613 -0.103 0.48
NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 (0) NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 (0)
NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 (0) NaHCO3 5.046e-05 5.131e-05 -4.297 -4.290 0.007 (0)
NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 (0) NaCO3- 3.512e-06 2.760e-06 -5.454 -5.559 -0.105 (0)
@ -327,7 +327,7 @@ S(-2) 2.600e-04
Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105 (0) Fe(HS)3- 4.561e-09 3.585e-09 -8.341 -8.446 -0.105 (0)
S-2 1.449e-09 5.662e-10 -8.839 -9.247 -0.408 (0) S-2 1.449e-09 5.662e-10 -8.839 -9.247 -0.408 (0)
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.260e-02 4.892e-03 -1.900 -2.311 -0.411 12.25 SO4-2 1.260e-02 4.892e-03 -1.900 -2.311 -0.411 12.46
CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 (0) CaSO4 3.813e-03 3.877e-03 -2.419 -2.411 0.007 (0)
MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 (0) MgSO4 2.360e-03 2.399e-03 -2.627 -2.620 0.007 (0)
NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 (0) NaSO4- 9.408e-04 7.393e-04 -3.027 -3.131 -0.105 (0)

1356
ex2.out
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102
ex2.sel
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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
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 7.06676 10.6858 25.000 -0.2197 0.0000 1 react 1 -99 0 1 7.06676 10.6851 25.000 -0.2197 0.0000
1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000 1 react 1 -99 0 2 7.05329 10.6154 26.000 -0.2157 0.0000
1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000 1 react 1 -99 0 3 7.03993 10.5471 27.000 -0.2115 0.0000
1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000 1 react 1 -99 0 4 7.02667 10.4783 28.000 -0.2071 0.0000
1 react 1 -99 0 5 7.01353 10.4117 29.000 -0.2025 -0.0000 1 react 1 -99 0 5 7.01353 10.4114 29.000 -0.2025 -0.0000
1 react 1 -99 0 6 7.00051 10.3533 30.000 -0.1977 0.0000 1 react 1 -99 0 6 7.00051 10.3436 30.000 -0.1977 -0.0000
1 react 1 -99 0 7 6.9876 10.2767 31.000 -0.1928 0.0000 1 react 1 -99 0 7 6.9876 10.2776 31.000 -0.1928 0.0000
1 react 1 -99 0 8 6.97482 10.2106 32.000 -0.1877 -0.0000 1 react 1 -99 0 8 6.97482 10.2104 32.000 -0.1877 0.0000
1 react 1 -99 0 9 6.96217 10.1506 33.000 -0.1824 0.0000 1 react 1 -99 0 9 6.96217 10.144 33.000 -0.1824 0.0000
1 react 1 -99 0 10 6.94965 10.0794 34.000 -0.1769 0.0000 1 react 1 -99 0 10 6.94965 10.2612 34.000 -0.1769 0.0000
1 react 1 -99 0 11 6.93726 10.0126 35.000 -0.1713 -0.0000 1 react 1 -99 0 11 6.93726 10.1958 35.000 -0.1713 0.0000
1 react 1 -99 0 12 6.925 9.94892 36.000 -0.1655 -0.0000 1 react 1 -99 0 12 6.925 9.9496 36.000 -0.1655 0.0000
1 react 1 -99 0 13 6.91288 9.88309 37.000 -0.1595 -0.0000 1 react 1 -99 0 13 6.91288 9.90322 37.000 -0.1595 0.0000
1 react 1 -99 0 14 6.90089 9.81981 38.000 -0.1533 -0.0000 1 react 1 -99 0 14 6.90089 9.81939 38.000 -0.1533 0.0000
1 react 1 -99 0 15 6.88905 9.76882 39.000 -0.1470 0.0000 1 react 1 -99 0 15 6.88905 9.75543 39.000 -0.1470 -0.0000
1 react 1 -99 0 16 6.87734 9.69217 40.000 -0.1406 0.0000 1 react 1 -99 0 16 6.87734 9.69136 40.000 -0.1406 0.0000
1 react 1 -99 0 17 6.86578 9.62821 41.000 -0.1340 -0.0000 1 react 1 -99 0 17 6.86578 9.62869 41.000 -0.1340 0.0000
1 react 1 -99 0 18 6.85435 9.56599 42.000 -0.1272 -0.0000 1 react 1 -99 0 18 6.85435 9.56473 42.000 -0.1272 -0.0000
1 react 1 -99 0 19 6.84307 9.50402 43.000 -0.1203 0.0000 1 react 1 -99 0 19 6.84307 9.50543 43.000 -0.1203 0.0000
1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000 1 react 1 -99 0 20 6.83193 9.44024 44.000 -0.1132 -0.0000
1 react 1 -99 0 21 6.82093 9.37811 45.000 -0.1060 0.0000 1 react 1 -99 0 21 6.82093 9.37907 45.000 -0.1060 -0.0000
1 react 1 -99 0 22 6.81008 9.31601 46.000 -0.0986 0.0000 1 react 1 -99 0 22 6.81008 9.31609 46.000 -0.0986 -0.0000
1 react 1 -99 0 23 6.79936 9.25508 47.000 -0.0911 -0.0000 1 react 1 -99 0 23 6.79936 9.25732 47.000 -0.0911 -0.0000
1 react 1 -99 0 24 6.78879 9.19389 48.000 -0.0835 0.0000 1 react 1 -99 0 24 6.78879 9.19569 48.000 -0.0835 -0.0000
1 react 1 -99 0 25 6.77836 9.1336 49.000 -0.0757 0.0000 1 react 1 -99 0 25 6.77836 9.13296 49.000 -0.0757 0.0000
1 react 1 -99 0 26 6.76807 9.07324 50.000 -0.0678 -0.0000 1 react 1 -99 0 26 6.76807 9.25555 50.000 -0.0678 0.0000
1 react 1 -99 0 27 6.75793 9.01074 51.000 -0.0597 -0.0000 1 react 1 -99 0 27 6.75793 9.01324 51.000 -0.0597 -0.0000
1 react 1 -99 0 28 6.74792 8.95305 52.000 -0.0515 0.0000 1 react 1 -99 0 28 6.74792 8.9526 52.000 -0.0515 0.0000
1 react 1 -99 0 29 6.73806 8.89279 53.000 -0.0432 -0.0000 1 react 1 -99 0 29 6.73806 9.07595 53.000 -0.0432 -0.0000
1 react 1 -99 0 30 6.72833 8.83282 54.000 -0.0347 -0.0000 1 react 1 -99 0 30 6.72833 8.83205 54.000 -0.0347 -0.0000
1 react 1 -99 0 31 6.71874 8.95775 55.000 -0.0261 -0.0000 1 react 1 -99 0 31 6.71874 8.77496 55.000 -0.0261 -0.0000
1 react 1 -99 0 32 6.7093 8.71757 56.000 -0.0174 0.0000 1 react 1 -99 0 32 6.7093 8.71426 56.000 -0.0174 -0.0000
1 react 1 -99 0 33 6.69999 8.70702 57.000 -0.0085 -0.0000 1 react 1 -99 0 33 6.69999 8.65853 57.000 -0.0085 -0.0000
1 react 1 -99 0 34 6.69076 8.58988 58.000 0.0000 -0.0004 1 react 1 -99 0 34 6.69076 8.59114 58.000 0.0000 -0.0004
1 react 1 -99 0 35 6.68054 8.53567 59.000 0.0000 -0.0095 1 react 1 -99 0 35 6.68054 8.53585 59.000 0.0000 -0.0095
1 react 1 -99 0 36 6.67043 8.47654 60.000 0.0000 -0.0187 1 react 1 -99 0 36 6.67043 8.47817 60.000 0.0000 -0.0187
1 react 1 -99 0 37 6.66041 8.42145 61.000 0.0000 -0.0280 1 react 1 -99 0 37 6.66041 8.42318 61.000 0.0000 -0.0280
1 react 1 -99 0 38 6.65049 8.36431 62.000 0.0000 -0.0375 1 react 1 -99 0 38 6.65049 8.36676 62.000 0.0000 -0.0375
1 react 1 -99 0 39 6.64066 8.35738 63.000 0.0000 -0.0471 1 react 1 -99 0 39 6.64066 8.31043 63.000 0.0000 -0.0471
1 react 1 -99 0 40 6.63093 8.25393 64.000 0.0000 -0.0567 1 react 1 -99 0 40 6.63093 8.25608 64.000 0.0000 -0.0567
1 react 1 -99 0 41 6.62129 8.19871 65.000 0.0000 -0.0665 1 react 1 -99 0 41 6.62129 8.20171 65.000 0.0000 -0.0665
1 react 1 -99 0 42 6.61175 8.19266 66.000 0.0000 -0.0764 1 react 1 -99 0 42 6.61175 8.14707 66.000 0.0000 -0.0764
1 react 1 -99 0 43 6.6023 8.09257 67.000 0.0000 -0.0864 1 react 1 -99 0 43 6.6023 8.09216 67.000 0.0000 -0.0864
1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966 1 react 1 -99 0 44 6.59294 8.03772 68.000 0.0000 -0.0966
1 react 1 -99 0 45 6.58367 7.98331 69.000 0.0000 -0.1068 1 react 1 -99 0 45 6.58367 7.98434 69.000 0.0000 -0.1068
1 react 1 -99 0 46 6.57449 7.93069 70.000 0.0000 -0.1171 1 react 1 -99 0 46 6.57449 7.93034 70.000 0.0000 -0.1171
1 react 1 -99 0 47 6.5654 7.87687 71.000 0.0000 -0.1276 1 react 1 -99 0 47 6.5654 7.87842 71.000 0.0000 -0.1276
1 react 1 -99 0 48 6.55641 7.82424 72.000 0.0000 -0.1381 1 react 1 -99 0 48 6.55641 7.82942 72.000 0.0000 -0.1381
1 react 1 -99 0 49 6.5475 7.76931 73.000 0.0000 -0.1488 1 react 1 -99 0 49 6.5475 7.78559 73.000 0.0000 -0.1488
1 react 1 -99 0 50 6.53867 7.71696 74.000 0.0000 -0.1595 1 react 1 -99 0 50 6.53867 7.75679 74.000 0.0000 -0.1595
1 react 1 -99 0 51 6.52994 7.66426 75.000 0.0000 -0.1704 1 react 1 -99 0 51 6.52994 7.68817 75.000 0.0000 -0.1704

78
ex20a.out
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@ -216,8 +216,8 @@ Calcite 2.54e-07
Isotope Ratio Ratio Input Units Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 5.2204e-13 permil R(D) 1.55760e-04 3.4803e-13 permil
R(18O) 2.00520e-03 -3.9447e-07 permil R(18O) 2.00520e-03 -3.9446e-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 -3.9135e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9135e-05 permil
@ -248,15 +248,15 @@ 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 0 0 Alpha D H2(aq)/H2O(l) 1 -3.6637e-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 2.258e-09 0 Alpha D HCO3-/H2O(l) 1 2.2582e-09 0
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 18O HCO3-/H2O(l) 1 1.7764e-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 -1.6396e-09 0 Alpha 18O CO3-2/H2O(l) 1 -1.6405e-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 -4.2188e-12 0 Alpha D CH4(aq)/H2O(l) 1 -3.9968e-12 0
Alpha 13C CH4(aq)/CO2(aq) 1 3.5527e-12 0 Alpha 13C CH4(aq)/CO2(aq) 1 -6.6613e-13 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
@ -264,17 +264,17 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Elements Molality Moles Elements Molality Moles
[13C] 2.218e-05 2.211e-05
[18O] 1.114e-01 1.111e-01
C 1.984e-03 1.978e-03 C 1.984e-03 1.978e-03
Ca 3.097e-04 3.087e-04 Ca 3.097e-04 3.087e-04
D 1.734e-02 1.729e-02 D 1.734e-02 1.729e-02
Na 1.385e-03 1.380e-03 Na 1.385e-03 1.380e-03
[13C] 2.218e-05 2.211e-05
[18O] 1.114e-01 1.111e-01
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 8.199 Charge balance pH = 8.199 Charge balance
pe = -2.783 Adjusted to redox equilibrium pe = -2.782 Adjusted to redox equilibrium
Activity of water = 0.998 Activity of water = 0.998
Ionic strength = 2.300e-03 Ionic strength = 2.300e-03
Mass of water (kg) = 9.968e-01 Mass of water (kg) = 9.968e-01
@ -283,7 +283,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 1.660e-13 Electrical balance (eq) = 1.660e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 41 Iterations = 28
Total H = 1.109971e+02 Total H = 1.109971e+02
Total O = 5.540110e+01 Total O = 5.540110e+01
@ -295,9 +295,9 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
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) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 (0)
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) 3.106e-24 C(-4) 3.052e-24
CH4 3.104e-24 3.106e-24 -23.508 -23.508 0.000 (0) CH4 3.050e-24 3.052e-24 -23.516 -23.515 0.000 (0)
CH3D 1.934e-27 1.935e-27 -26.714 -26.713 0.000 (0) CH3D 1.900e-27 1.901e-27 -26.721 -26.721 0.000 (0)
C(4) 1.984e-03 C(4) 1.984e-03
HCO3- 1.916e-03 1.818e-03 -2.718 -2.741 -0.023 (0) HCO3- 1.916e-03 1.818e-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)
@ -335,17 +335,17 @@ Ca 3.097e-04
CaHC[18O]O2+ 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) 3.271e-18 D(0) 3.256e-18
HD 3.270e-18 3.272e-18 -17.485 -17.485 0.000 (0) HD 3.256e-18 3.258e-18 -17.487 -17.487 0.000 (0)
D2 2.547e-22 2.548e-22 -21.594 -21.594 0.000 (0) D2 2.536e-22 2.537e-22 -21.596 -21.596 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) 2.100e-14 H(0) 2.091e-14
H2 1.050e-14 1.050e-14 -13.979 -13.979 0.000 (0) H2 1.045e-14 1.046e-14 -13.981 -13.981 0.000 (0)
HD 3.270e-18 3.272e-18 -17.485 -17.485 0.000 (0) HD 3.256e-18 3.258e-18 -17.487 -17.487 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 1.341e-06 1.341e-06 -5.873 -5.872 0.000 (0) NaHCO3 1.341e-06 1.341e-06 -5.873 -5.872 0.000 (0)
@ -357,11 +357,11 @@ Na 1.385e-03
NaHC[18O]O2 2.688e-09 2.690e-09 -8.571 -8.570 0.000 (0) NaHC[18O]O2 2.688e-09 2.690e-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 -64.425 -64.425 0.000 (0) O2 0.000e+00 0.000e+00 -64.421 -64.421 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -66.822 -66.821 0.000 (0) O[18O] 0.000e+00 0.000e+00 -66.818 -66.818 0.000 (0)
[13C](-4) 3.443e-26 [13C](-4) 3.383e-26
[13C]H4 3.441e-26 3.443e-26 -25.463 -25.463 0.000 (0) [13C]H4 3.381e-26 3.383e-26 -25.471 -25.471 0.000 (0)
[13C]H3D 2.144e-29 2.145e-29 -28.669 -28.669 0.000 (0) [13C]H3D 2.107e-29 2.108e-29 -28.676 -28.676 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 2.879e-07 2.880e-07 -6.541 -6.541 0.000 (0) [13C]O2 2.879e-07 2.880e-07 -6.541 -6.541 0.000 (0)
@ -394,19 +394,19 @@ O(0) 0.000e+00
HCO[18O]O- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.645e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.645e-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 -66.822 -66.821 0.000 (0) O[18O] 0.000e+00 0.000e+00 -66.818 -66.818 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -69.820 -69.820 0.000 (0) [18O]2 0.000e+00 0.000e+00 -69.817 -69.816 0.000 (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)
[13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2
[13C]D4(g) -37.83 -40.69 -2.86 [13C]D4 [13C]D4(g) -37.84 -40.70 -2.86 [13C]D4
[13C]H2D2(g) -29.44 -33.08 -3.64 [13C]H2D2 [13C]H2D2(g) -29.45 -33.09 -3.64 [13C]H2D2
[13C]H3D(g) -25.81 -29.27 -3.46 [13C]H3D [13C]H3D(g) -25.82 -29.28 -3.46 [13C]H3D
[13C]H4(g) -22.60 -25.46 -2.86 [13C]H4 [13C]H4(g) -22.61 -25.47 -2.86 [13C]H4
[13C]HD3(g) -33.42 -36.89 -3.46 [13C]HD3 [13C]HD3(g) -33.43 -36.89 -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) -67.53 -69.82 -2.29 [18O]2 [18O]2(g) -67.53 -69.82 -2.29 [18O]2
@ -419,14 +419,14 @@ O(0) 0.000e+00
CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O]
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) -35.88 -38.74 -2.86 CD4 CD4(g) -35.89 -38.75 -2.86 CD4
CH2D2(g) -27.48 -31.12 -3.64 CH2D2 CH2D2(g) -27.49 -31.13 -3.64 CH2D2
CH3D(g) -23.85 -27.32 -3.46 CH3D CH3D(g) -23.86 -27.32 -3.46 CH3D
CH4(g) -20.65 -23.51 -2.86 CH4 CH4(g) -20.66 -23.52 -2.86 CH4
CHD3(g) -31.47 -34.93 -3.46 CHD3 CHD3(g) -31.48 -34.94 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2 CO2(g) -3.12 -4.59 -1.47 CO2
CO[18O](g) -5.50 -7.28 -1.79 CO[18O] CO[18O](g) -5.50 -7.28 -1.79 CO[18O]
D2(g) -18.44 -21.59 -3.15 D2 D2(g) -18.45 -21.60 -3.15 D2
D2[18O](g) -11.89 -10.31 1.58 D2[18O] D2[18O](g) -11.89 -10.31 1.58 D2[18O]
D2O(g) -9.19 -7.62 1.58 D2O D2O(g) -9.19 -7.62 1.58 D2O
H2(g) -10.83 -13.98 -3.15 H2 H2(g) -10.83 -13.98 -3.15 H2

11806
ex20b.out
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File diff suppressed because it is too large Load Diff

18
ex21_radial.out
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@ -460,7 +460,7 @@ WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH.
H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H+ 3.237e-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) 4.788e-04 C(4) 4.788e-04
HCO3- 3.789e-04 2.694e-04 -3.421 -3.570 -0.148 24.15 HCO3- 3.789e-04 2.694e-04 -3.421 -3.570 -0.148 24.16
CaHCO3+ 3.068e-05 2.182e-05 -4.513 -4.661 -0.148 (0) CaHCO3+ 3.068e-05 2.182e-05 -4.513 -4.661 -0.148 (0)
NaHCO3 2.379e-05 2.588e-05 -4.624 -4.587 0.037 (0) NaHCO3 2.379e-05 2.588e-05 -4.624 -4.587 0.037 (0)
MgHCO3+ 1.977e-05 1.447e-05 -4.704 -4.840 -0.136 (0) MgHCO3+ 1.977e-05 1.447e-05 -4.704 -4.840 -0.136 (0)
@ -468,34 +468,34 @@ C(4) 4.788e-04
CaCO3 4.698e-06 5.110e-06 -5.328 -5.292 0.037 (0) CaCO3 4.698e-06 5.110e-06 -5.328 -5.292 0.037 (0)
MgCO3 1.900e-06 2.067e-06 -5.721 -5.685 0.037 (0) MgCO3 1.900e-06 2.067e-06 -5.721 -5.685 0.037 (0)
NaCO3- 1.895e-06 1.387e-06 -5.722 -5.858 -0.136 (0) NaCO3- 1.895e-06 1.387e-06 -5.722 -5.858 -0.136 (0)
CO3-2 1.889e-06 4.825e-07 -5.724 -6.316 -0.593 -3.93 CO3-2 1.889e-06 4.825e-07 -5.724 -6.316 -0.593 -3.87
SrHCO3+ 6.950e-07 4.941e-07 -6.158 -6.306 -0.148 (0) SrHCO3+ 6.950e-07 4.941e-07 -6.158 -6.306 -0.148 (0)
SrCO3 3.428e-08 3.729e-08 -7.465 -7.428 0.037 (0) SrCO3 3.428e-08 3.729e-08 -7.465 -7.428 0.037 (0)
Ca 2.580e-02 Ca 2.580e-02
Ca+2 2.357e-02 6.553e-03 -1.628 -2.184 -0.556 -17.86 Ca+2 2.357e-02 6.553e-03 -1.628 -2.184 -0.556 -17.81
CaSO4 2.192e-03 2.384e-03 -2.659 -2.623 0.037 (0) CaSO4 2.192e-03 2.384e-03 -2.659 -2.623 0.037 (0)
CaHCO3+ 3.068e-05 2.182e-05 -4.513 -4.661 -0.148 (0) CaHCO3+ 3.068e-05 2.182e-05 -4.513 -4.661 -0.148 (0)
CaCO3 4.698e-06 5.110e-06 -5.328 -5.292 0.037 (0) CaCO3 4.698e-06 5.110e-06 -5.328 -5.292 0.037 (0)
CaOH+ 5.856e-08 4.286e-08 -7.232 -7.368 -0.136 (0) CaOH+ 5.856e-08 4.286e-08 -7.232 -7.368 -0.136 (0)
CaHSO4+ 4.678e-10 3.423e-10 -9.330 -9.466 -0.136 (0) CaHSO4+ 4.678e-10 3.423e-10 -9.330 -9.466 -0.136 (0)
Cl 3.000e-01 Cl 3.000e-01
Cl- 3.000e-01 2.002e-01 -0.523 -0.699 -0.176 17.78 Cl- 3.000e-01 2.002e-01 -0.523 -0.699 -0.176 17.79
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 (0) H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 (0)
Hto 1.140e-06 Hto 1.140e-06
Hto 1.140e-06 1.140e-06 -5.943 -5.943 0.000 (0) Hto 1.140e-06 1.140e-06 -5.943 -5.943 0.000 (0)
K 1.610e-03 K 1.610e-03
K+ 1.592e-03 1.062e-03 -2.798 -2.974 -0.176 8.94 K+ 1.592e-03 1.062e-03 -2.798 -2.974 -0.176 8.95
KSO4- 1.830e-05 1.339e-05 -4.738 -4.873 -0.136 (0) KSO4- 1.830e-05 1.339e-05 -4.738 -4.873 -0.136 (0)
KOH 1.334e-10 1.452e-10 -9.875 -9.838 0.037 (0) KOH 1.334e-10 1.452e-10 -9.875 -9.838 0.037 (0)
Mg 1.690e-02 Mg 1.690e-02
Mg+2 1.512e-02 4.629e-03 -1.821 -2.335 -0.514 -21.11 Mg+2 1.512e-02 4.629e-03 -1.821 -2.335 -0.514 -21.05
MgSO4 1.760e-03 1.914e-03 -2.754 -2.718 0.037 (0) MgSO4 1.760e-03 1.914e-03 -2.754 -2.718 0.037 (0)
MgHCO3+ 1.977e-05 1.447e-05 -4.704 -4.840 -0.136 (0) MgHCO3+ 1.977e-05 1.447e-05 -4.704 -4.840 -0.136 (0)
MgCO3 1.900e-06 2.067e-06 -5.721 -5.685 0.037 (0) MgCO3 1.900e-06 2.067e-06 -5.721 -5.685 0.037 (0)
MgOH+ 7.546e-07 5.522e-07 -6.122 -6.258 -0.136 (0) MgOH+ 7.546e-07 5.522e-07 -6.122 -6.258 -0.136 (0)
Na 2.400e-01 Na 2.400e-01
Na+ 2.378e-01 1.708e-01 -0.624 -0.767 -0.144 -1.34 Na+ 2.378e-01 1.708e-01 -0.624 -0.767 -0.144 -1.33
NaSO4- 2.146e-03 1.571e-03 -2.668 -2.804 -0.136 (0) NaSO4- 2.146e-03 1.571e-03 -2.668 -2.804 -0.136 (0)
NaHCO3 2.379e-05 2.588e-05 -4.624 -4.587 0.037 (0) NaHCO3 2.379e-05 2.588e-05 -4.624 -4.587 0.037 (0)
NaCO3- 1.895e-06 1.387e-06 -5.722 -5.858 -0.136 (0) NaCO3- 1.895e-06 1.387e-06 -5.722 -5.858 -0.136 (0)
@ -503,7 +503,7 @@ Na 2.400e-01
O(0) 2.437e-04 O(0) 2.437e-04
O2 1.219e-04 1.325e-04 -3.914 -3.878 0.037 (0) O2 1.219e-04 1.325e-04 -3.914 -3.878 0.037 (0)
S(6) 1.410e-02 S(6) 1.410e-02
SO4-2 7.942e-03 1.858e-03 -2.100 -2.731 -0.631 13.84 SO4-2 7.942e-03 1.858e-03 -2.100 -2.731 -0.631 13.89
CaSO4 2.192e-03 2.384e-03 -2.659 -2.623 0.037 (0) CaSO4 2.192e-03 2.384e-03 -2.659 -2.623 0.037 (0)
NaSO4- 2.146e-03 1.571e-03 -2.668 -2.804 -0.136 (0) NaSO4- 2.146e-03 1.571e-03 -2.668 -2.804 -0.136 (0)
MgSO4 1.760e-03 1.914e-03 -2.754 -2.718 0.037 (0) MgSO4 1.760e-03 1.914e-03 -2.754 -2.718 0.037 (0)
@ -512,7 +512,7 @@ S(6) 1.410e-02
HSO4- 5.938e-09 4.346e-09 -8.226 -8.362 -0.136 (0) HSO4- 5.938e-09 4.346e-09 -8.226 -8.362 -0.136 (0)
CaHSO4+ 4.678e-10 3.423e-10 -9.330 -9.466 -0.136 (0) CaHSO4+ 4.678e-10 3.423e-10 -9.330 -9.466 -0.136 (0)
Sr 5.050e-04 Sr 5.050e-04
Sr+2 4.625e-04 1.284e-04 -3.335 -3.891 -0.557 -18.51 Sr+2 4.625e-04 1.284e-04 -3.335 -3.891 -0.557 -18.45
SrSO4 4.177e-05 4.543e-05 -4.379 -4.343 0.037 (0) SrSO4 4.177e-05 4.543e-05 -4.379 -4.343 0.037 (0)
SrHCO3+ 6.950e-07 4.941e-07 -6.158 -6.306 -0.148 (0) SrHCO3+ 6.950e-07 4.941e-07 -6.158 -6.306 -0.148 (0)
SrCO3 3.428e-08 3.729e-08 -7.465 -7.428 0.037 (0) SrCO3 3.428e-08 3.729e-08 -7.465 -7.428 0.037 (0)

184
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@ -102,7 +102,7 @@ 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 -1.646e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -137,8 +137,8 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 (0) OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 (0)
H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 0.00 H+ 5.403e-08 5.050e-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) 6.287e-25 C(-4) 6.268e-25
CH4 6.287e-25 6.294e-25 -24.202 -24.201 0.000 (0) CH4 6.268e-25 6.275e-25 -24.203 -24.202 0.000 (0)
C(4) 3.622e-03 C(4) 3.622e-03
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.29 HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.29
CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 (0) CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 (0)
@ -150,17 +150,17 @@ Ca 1.646e-03
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0) CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0)
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0) CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0)
CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 (0) CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 (0)
H(0) 7.408e-15 H(0) 7.402e-15
H2 3.704e-15 3.708e-15 -14.431 -14.431 0.000 (0) H2 3.701e-15 3.705e-15 -14.432 -14.431 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.519 -63.518 0.000 (0) O2 0.000e+00 0.000e+00 -63.518 -63.518 0.000 (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)
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) -21.34 -24.20 -2.86 CH4 CH4(g) -21.34 -24.20 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2 CO2(g) -2.00 -3.47 -1.47 CO2
H2(g) -11.28 -14.43 -3.15 H2 H2(g) -11.28 -14.43 -3.15 H2
@ -244,38 +244,38 @@ Initial solution 2. Seawater
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.981e-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) 2.180e-03 C(4) 2.180e-03
HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.32 HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.35
MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0)
NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0)
MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0) MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0)
NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0) NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0)
CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0)
CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 -3.65 CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 -3.52
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0)
CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0) CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -17.70 Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -17.57
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0)
CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0) CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0)
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0) CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0)
CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0) CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0)
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0) CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 17.85 Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 17.88
H(0) 5.515e-37 H(0) 5.515e-37
H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067 (0) H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067 (0)
K 1.058e-02 K 1.058e-02
K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 9.06 K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 9.09
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0) KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0)
KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0) KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0)
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -21.02 Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -20.89
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0)
MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0) MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0)
MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0) MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0)
MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 (0) MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -1.18 Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -1.15
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0)
NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0) NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0)
NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0) NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0)
@ -283,7 +283,7 @@ Na 4.854e-01
O(0) 6.614e-20 O(0) 6.614e-20
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 (0) O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 (0)
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 14.11 SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 14.24
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0) MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0)
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0) NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0)
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0) CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0)
@ -367,7 +367,7 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.351 Charge balance pH = 7.351 Charge balance
pe = 10.428 Adjusted to redox equilibrium pe = -1.788 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18679 Specific Conductance (uS/cm, 25 oC) = 18679
Density (g/cm3) = 1.00531 Density (g/cm3) = 1.00531
Activity of water = 0.994 Activity of water = 0.994
@ -378,7 +378,7 @@ Mixture 1.
Temperature (deg C) = 25.00 Temperature (deg 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 = 17 Iterations = 11
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554960e+01 Total O = 5.554960e+01
@ -390,53 +390,53 @@ Mixture 1.
OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 (0) OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 (0)
H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 0.00 H+ 5.603e-08 4.460e-08 -7.252 -7.351 -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) 0.000e+00 C(-4) 1.491e-24
CH4 0.000e+00 0.000e+00 -121.550 -121.529 0.021 (0) CH4 1.491e-24 1.564e-24 -23.827 -23.806 0.021 (0)
C(4) 3.189e-03 C(4) 3.189e-03
HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 24.50 HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 24.71
CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 (0) CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 (0)
MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0) MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0)
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0) NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0)
CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0) CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0)
MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0) MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0)
CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 -2.93 CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 -2.09
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0) NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0)
CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0) CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0)
Ca 4.350e-03 Ca 4.350e-03
Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 -16.98 Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 -16.14
CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0) CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0)
CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0) CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0)
CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0) CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0)
CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128 (0) CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128 (0)
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0) CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.24
H(0) 3.749e-39 H(0) 1.011e-14
H2 1.874e-39 1.967e-39 -38.727 -38.706 0.021 (0) H2 5.055e-15 5.304e-15 -14.296 -14.275 0.021 (0)
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.45
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0) KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0)
KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021 (0) KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021 (0)
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 -20.30 Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 -19.46
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0) MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0)
MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0) MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0)
MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0) MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0)
MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128 (0) MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -0.79
NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0) NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0)
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0) NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0)
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0) NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0)
NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 (0) NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 (0)
O(0) 2.031e-15 O(0) 0.000e+00
O2 1.015e-15 1.065e-15 -14.993 -14.973 0.021 (0) O2 0.000e+00 0.000e+00 -63.855 -63.834 0.021 (0)
S(-2) 0.000e+00 S(-2) 1.820e-21
HS- 0.000e+00 0.000e+00 -118.564 -118.717 -0.153 (0) HS- 1.442e-21 1.015e-21 -20.841 -20.994 -0.153 (0)
H2S 0.000e+00 0.000e+00 -119.147 -119.126 0.021 (0) H2S 3.773e-22 3.959e-22 -21.423 -21.402 0.021 (0)
S-2 0.000e+00 0.000e+00 -123.753 -124.284 -0.532 (0) S-2 9.352e-27 2.749e-27 -26.029 -26.561 -0.532 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 14.83 SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 15.67
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0) MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0)
NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0) NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0)
CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0) CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0)
@ -455,22 +455,22 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4 Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3 Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3 Calcite -0.10 -8.58 -8.48 CaCO3
CH4(g) -118.67 -121.53 -2.86 CH4 CH4(g) -20.95 -23.81 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4 Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2 CO2(g) -2.23 -3.70 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2 Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.56 -38.71 -3.15 H2 H2(g) -11.13 -14.28 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -118.13 -119.13 -1.00 H2S H2S(g) -20.41 -21.40 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.47 -1.89 1.58 NaCl
O2(g) -12.08 -14.97 -2.89 O2 O2(g) -60.94 -63.83 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.45 -83.57 4.88 S Sulfur -15.16 -10.28 4.88 S
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2 Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
@ -508,8 +508,8 @@ 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 -1.571e-02 Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.571e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03 Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -527,7 +527,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.056 Charge balance pH = 7.056 Charge balance
pe = 10.723 Adjusted to redox equilibrium pe = 10.955 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18723 Specific Conductance (uS/cm, 25 oC) = 18723
Density (g/cm3) = 1.00538 Density (g/cm3) = 1.00538
Activity of water = 0.994 Activity of water = 0.994
@ -538,7 +538,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
Temperature (deg C) = 25.00 Temperature (deg 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 = 14
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554912e+01 Total O = 5.554912e+01
@ -551,52 +551,52 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 0.00 H+ 1.104e-07 8.788e-08 -6.957 -7.056 -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) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.312 -121.291 0.021 (0) CH4 0.000e+00 0.000e+00 -123.165 -123.144 0.021 (0)
C(4) 3.029e-03 C(4) 3.029e-03
HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 24.50 HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 24.72
CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 (0) CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 (0)
CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0) CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0)
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0) NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0)
MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0) MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 -2.93 CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 -2.07
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0) NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0)
MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0) MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0)
Ca 1.213e-02 Ca 1.213e-02
Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 -16.98 Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 -16.12
CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0) CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0)
CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0) CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128 (0) CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128 (0)
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0) CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.25
H(0) 3.726e-39 H(0) 1.282e-39
H2 1.863e-39 1.955e-39 -38.730 -38.709 0.021 (0) H2 6.411e-40 6.727e-40 -39.193 -39.172 0.021 (0)
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 9.24 K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 9.46
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0) KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0)
KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021 (0) KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021 (0)
Mg 8.585e-03 Mg 8.585e-03
Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 -20.30 Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 -19.44
MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0) MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0)
MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0) MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0)
MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0) MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0)
MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128 (0) MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -0.78
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0) NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0)
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0) NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0)
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0) NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0)
NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 (0) NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 (0)
O(0) 2.055e-15 O(0) 1.735e-14
O2 1.027e-15 1.078e-15 -14.988 -14.967 0.021 (0) O2 8.676e-15 9.103e-15 -14.062 -14.041 0.021 (0)
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.272 -118.424 -0.153 (0) HS- 0.000e+00 0.000e+00 -120.125 -120.277 -0.153 (0)
H2S 0.000e+00 0.000e+00 -118.560 -118.539 0.021 (0) H2S 0.000e+00 0.000e+00 -120.413 -120.392 0.021 (0)
S-2 0.000e+00 0.000e+00 -123.754 -124.286 -0.532 (0) S-2 0.000e+00 0.000e+00 -125.607 -126.139 -0.532 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 14.83 SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 15.69
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0) NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0)
CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0) CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0)
MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0) MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0)
@ -614,23 +614,23 @@ Si 2.215e-05
Anhydrite -0.89 -5.25 -4.36 CaSO4 Anhydrite -0.89 -5.25 -4.36 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) -118.43 -121.29 -2.86 CH4 CH4(g) -120.28 -123.14 -2.86 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 -6.90 25.30 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 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -35.56 -38.71 -3.15 H2 H2(g) -36.02 -39.17 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -117.54 -118.54 -1.00 H2S H2S(g) -119.39 -120.39 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.47 -1.89 1.58 NaCl
O2(g) -12.08 -14.97 -2.89 O2 O2(g) -11.15 -14.04 -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 -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -87.86 -82.98 4.88 S Sulfur -89.25 -84.37 4.88 S
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
@ -667,7 +667,7 @@ 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 -3.992e-05 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -685,7 +685,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.442 Charge balance pH = 7.442 Charge balance
pe = 10.336 Adjusted to redox equilibrium pe = 10.570 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18683 Specific Conductance (uS/cm, 25 oC) = 18683
Density (g/cm3) = 1.00531 Density (g/cm3) = 1.00531
Activity of water = 0.994 Activity of water = 0.994
@ -696,7 +696,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
Temperature (deg C) = 25.00 Temperature (deg 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 = 14
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554972e+01 Total O = 5.554972e+01
@ -709,52 +709,52 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 0.00 H+ 4.537e-08 3.612e-08 -7.343 -7.442 -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) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.635 -121.614 0.021 (0) CH4 0.000e+00 0.000e+00 -123.509 -123.488 0.021 (0)
C(4) 3.229e-03 C(4) 3.229e-03
HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 24.50 HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 24.72
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0) MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0)
CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021 (0) CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021 (0)
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0) NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0)
CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0) CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0)
MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0) MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0)
CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 -2.93 CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 -2.07
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0) NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
Ca 4.390e-03 Ca 4.390e-03
Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 -16.98 Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 -16.12
CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0) CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0)
CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0) CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0) CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128 (0) CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128 (0)
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0) CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03 Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.25
H(0) 3.743e-39 H(0) 1.273e-39
H2 1.871e-39 1.963e-39 -38.728 -38.707 0.021 (0) H2 6.363e-40 6.677e-40 -39.196 -39.175 0.021 (0)
K 3.173e-03 K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24 K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.46
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0) KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0)
KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021 (0) KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021 (0)
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 -20.30 Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 -19.44
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0) MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0)
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0) MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0)
MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0) MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0)
MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128 (0) MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00 Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -0.78
NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0) NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0)
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0) NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0)
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0) NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0)
NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 (0) NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 (0)
O(0) 2.037e-15 O(0) 1.761e-14
O2 1.018e-15 1.069e-15 -14.992 -14.971 0.021 (0) O2 8.807e-15 9.241e-15 -14.055 -14.034 0.021 (0)
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.659 -118.812 -0.153 (0) HS- 0.000e+00 0.000e+00 -120.533 -120.685 -0.153 (0)
H2S 0.000e+00 0.000e+00 -119.333 -119.312 0.021 (0) H2S 0.000e+00 0.000e+00 -121.207 -121.186 0.021 (0)
S-2 0.000e+00 0.000e+00 -123.755 -124.287 -0.532 (0) S-2 0.000e+00 0.000e+00 -125.629 -126.161 -0.532 (0)
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 14.83 SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 15.69
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0) MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0)
NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0) NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0)
CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0) CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0)
@ -772,23 +772,23 @@ Si 2.215e-05
Anhydrite -1.34 -5.70 -4.36 CaSO4 Anhydrite -1.34 -5.70 -4.36 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) -118.75 -121.61 -2.86 CH4 CH4(g) -120.63 -123.49 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4 Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2 CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2 Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.56 -38.71 -3.15 H2 H2(g) -36.03 -39.18 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -118.32 -119.31 -1.00 H2S H2S(g) -120.19 -121.19 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl Halite -3.47 -1.89 1.58 NaCl
O2(g) -12.08 -14.97 -2.89 O2 O2(g) -11.14 -14.03 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.64 -83.76 4.88 S Sulfur -90.04 -85.16 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2 Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2

44
ex4.out
View File

@ -218,7 +218,7 @@ Reaction 1.
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.581e-05 Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
Iterations = 32 Iterations = 30
Total H = 5.552525e+00 Total H = 5.552525e+00
Total O = 2.776344e+00 Total O = 2.776344e+00
@ -234,37 +234,37 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 (0) CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 (0)
C(4) 2.183e-04 C(4) 2.183e-04
CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 (0) CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 (0)
HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.29 HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.30
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0)
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0)
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0)
CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.77 CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.75
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0)
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0)
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 (0) NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 (0)
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.82 Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.80
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0)
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 (0) CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 (0)
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0)
CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 (0) CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 (0)
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0)
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.82 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.83
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 (0) H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 (0)
K 1.841e-05 K 1.841e-05
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.03 K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.04
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 (0) KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 (0)
KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 (0) KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 (0)
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.14 Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.12
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0)
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0)
MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 (0) MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 (0)
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.86 NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.87
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 (0)
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 (0) NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 (0)
N(0) 4.751e-04 N(0) 4.751e-04
@ -272,9 +272,9 @@ N(0) 4.751e-04
N(3) 2.623e-15 N(3) 2.623e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 (0) NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 (0)
N(5) 1.601e-04 N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 28.99 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.00
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.21 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.20
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 (0) NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 (0)
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0)
NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 (0) NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 (0)
@ -286,7 +286,7 @@ S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 (0) HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 (0)
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0)
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 13.99 SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 14.01
HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 (0) HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 (0)
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0)
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0)
@ -374,7 +374,7 @@ Mixture 1.
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 5.162e-04 Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
Iterations = 0 Iterations = 6
Total H = 1.110505e+02 Total H = 1.110505e+02
Total O = 5.552687e+01 Total O = 5.552687e+01
@ -390,37 +390,37 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 (0) CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 (0)
C(4) 2.183e-04 C(4) 2.183e-04
CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 (0) CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000 (0)
HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.29 HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019 24.33
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0)
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0)
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0)
CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.77 CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074 -3.63
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0)
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0)
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 (0) NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019 (0)
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.82 Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075 -17.68
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0)
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 (0) CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019 (0)
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0) CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019 (0)
CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 (0) CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019 (0)
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0) CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000 (0)
Cl 1.331e-04 Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.82 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 17.86
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 (0) H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 (0)
K 1.841e-05 K 1.841e-05
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.03 K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.07
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 (0) KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019 (0)
KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 (0) KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000 (0)
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.14 Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074 -21.00
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0)
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0) MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019 (0)
MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 (0) MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019 (0)
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0) MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.86 NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 (0) NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019 (0)
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 (0) NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 (0)
N(0) 4.751e-04 N(0) 4.751e-04
@ -428,9 +428,9 @@ N(0) 4.751e-04
N(3) 2.623e-15 N(3) 2.623e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 (0) NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 (0)
N(5) 1.601e-04 N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 28.99 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.03
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.21 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.17
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 (0) NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019 (0)
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0) NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000 (0)
NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 (0) NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000 (0)
@ -442,7 +442,7 @@ S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 (0) HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 (0)
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0)
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 13.99 SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075 14.13
HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 (0) HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019 (0)
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0) CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000 (0)
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0) MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000 (0)

56
ex5.out
View File

@ -142,9 +142,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04
Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04 Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08
Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08 Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.154e-08
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -250,7 +250,7 @@ S(6) 6.057e-08
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -4.32 -8.23 -3.92 FeS FeS(ppt) -4.32 -8.23 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O
H2(g) -6.67 -9.82 -3.15 H2 H2(g) -6.67 -9.82 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
@ -259,7 +259,7 @@ S(6) 6.057e-08
Mackinawite -3.59 -8.23 -4.65 FeS Mackinawite -3.59 -8.23 -4.65 FeS
Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O
O2(g) -69.84 -72.74 -2.89 O2 O2(g) -69.84 -72.74 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.07 -12.96 -10.89 FeCO3 Siderite -2.07 -12.96 -10.89 FeCO3
Sulfur -8.19 -3.30 4.88 S Sulfur -8.19 -3.30 4.88 S
@ -293,9 +293,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04 Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00 Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -320,9 +320,9 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
Total alkalinity (eq/kg) = 7.887e-04 Total alkalinity (eq/kg) = 7.887e-04
Total CO2 (mol/kg) = 7.859e-04 Total CO2 (mol/kg) = 7.859e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-10 Electrical balance (eq) = -1.086e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24 Iterations = 27
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.551018e+01 Total O = 5.551018e+01
@ -422,7 +422,7 @@ S(6) 5.333e-04
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.14 -9.06 -3.92 FeS FeS(ppt) -5.14 -9.06 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O Gypsum -2.02 -6.60 -4.58 CaSO4:2H2O
H2(g) -7.77 -10.92 -3.15 H2 H2(g) -7.77 -10.92 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
@ -432,7 +432,7 @@ S(6) 5.333e-04
Mackinawite -4.41 -9.06 -4.65 FeS Mackinawite -4.41 -9.06 -4.65 FeS
Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O
O2(g) -67.65 -70.54 -2.89 O2 O2(g) -67.65 -70.54 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2 Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.62 -13.51 -10.89 FeCO3 Siderite -2.62 -13.51 -10.89 FeCO3
Sulfur -7.36 -2.48 4.88 S Sulfur -7.36 -2.48 4.88 S
@ -468,7 +468,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00 Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -605,7 +605,7 @@ S(6) 2.667e-03
Mackinawite -4.60 -9.25 -4.65 FeS Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
O2(g) -67.14 -70.03 -2.89 O2 O2(g) -67.14 -70.03 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.75 -13.64 -10.89 FeCO3 Siderite -2.75 -13.64 -10.89 FeCO3
Sulfur -7.17 -2.29 4.88 S Sulfur -7.17 -2.29 4.88 S
@ -638,10 +638,10 @@ Reaction 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) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03 Calcite -0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00 Gypsum -0.65 -5.23 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -666,7 +666,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
Total alkalinity (eq/kg) = 4.522e-04 Total alkalinity (eq/kg) = 4.522e-04
Total CO2 (mol/kg) = 4.540e-04 Total CO2 (mol/kg) = 4.540e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-10 Electrical balance (eq) = -9.139e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25 Iterations = 25
Total H = 1.110098e+02 Total H = 1.110098e+02
@ -763,7 +763,7 @@ S(6) 5.333e-03
Anhydrite -0.87 -5.23 -4.36 CaSO4 Anhydrite -0.87 -5.23 -4.36 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) -10.25 -13.11 -2.86 CH4 CH4(g) -10.25 -13.11 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
@ -778,7 +778,7 @@ S(6) 5.333e-03
Mackinawite -4.68 -9.33 -4.65 FeS Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O
O2(g) -66.92 -69.81 -2.89 O2 O2(g) -66.92 -69.81 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2 Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.81 -13.70 -10.89 FeCO3 Siderite -2.81 -13.70 -10.89 FeCO3
Sulfur -7.09 -2.21 4.88 S Sulfur -7.09 -2.21 4.88 S
@ -811,10 +811,10 @@ Reaction 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) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.582e-02
Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02 Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02
Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03
Gypsum -0.03 -4.61 -4.58 0.000e+00 0 0.000e+00 Gypsum -0.03 -4.61 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -839,9 +839,9 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03
Total alkalinity (eq/kg) = 3.507e-04 Total alkalinity (eq/kg) = 3.507e-04
Total CO2 (mol/kg) = 3.535e-04 Total CO2 (mol/kg) = 3.535e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.021e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25 Iterations = 30
Total H = 1.110044e+02 Total H = 1.110044e+02
Total O = 5.556710e+01 Total O = 5.556710e+01
@ -936,7 +936,7 @@ S(6) 1.600e-02
Anhydrite -0.25 -4.61 -4.36 CaSO4 Anhydrite -0.25 -4.61 -4.36 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) -10.91 -13.77 -2.86 CH4 CH4(g) -10.91 -13.77 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
@ -951,7 +951,7 @@ S(6) 1.600e-02
Mackinawite -4.81 -9.45 -4.65 FeS Mackinawite -4.81 -9.45 -4.65 FeS
Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O
O2(g) -66.59 -69.48 -2.89 O2 O2(g) -66.59 -69.48 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2 Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3 Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.97 -2.08 4.88 S Sulfur -6.97 -2.08 4.88 S
@ -985,7 +985,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02
Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02 Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02
Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03 Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
@ -1012,9 +1012,9 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
Total alkalinity (eq/kg) = 3.499e-04 Total alkalinity (eq/kg) = 3.499e-04
Total CO2 (mol/kg) = 3.526e-04 Total CO2 (mol/kg) = 3.526e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -5.203e-11 Electrical balance (eq) = 6.715e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 25 Iterations = 26
Total H = 1.109631e+02 Total H = 1.109631e+02
Total O = 5.555309e+01 Total O = 5.555309e+01
@ -1114,7 +1114,7 @@ S(6) 1.767e-02
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.54 -9.46 -3.92 FeS FeS(ppt) -5.54 -9.46 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -8.31 -11.46 -3.15 H2 H2(g) -8.31 -11.46 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O

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38
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@ -1,22 +1,22 @@
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 6.99977 4 -1.0000e+03 -6.9998e+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 6.99977 4 -1.0000e+03 -6.9998e+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 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840 2 react 1 -99 0 1 7.00609 10.9288 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8037 -10.6810 -14.6840
3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8580 -5.8610 3 react 1 -99 0 1 8.2125 9.69613 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610
4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471 4 react 1 -99 0 1 9.10891 8.79971 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 -0.0000 -0.0000 -2.5471
5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000 5 react 1 -99 0 1 9.3893 8.51933 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 -0.0000 -0.0000
6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774 6 react 1 -99 0 1 8.35402 9.5546 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.5744 -5.5774
7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 -0.0000 -2.1175 7 react 1 -99 0 1 9.06998 8.80823 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 -0.0000 0.0000 -2.1175
8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572 8 react 1 -99 0 1 7.03143 10.9478 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572
8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792 8 react 1 -99 0 2 7.10578 11.3949 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792
8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406 8 react 1 -99 0 3 7.24112 10.9232 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406
8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.6491 -5.9254 -9.9284 8 react 1 -99 0 4 7.45138 10.6106 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284
8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657 8 react 1 -99 0 5 7.71458 10.1482 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4627 -8.4657
8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147 8 react 1 -99 0 6 7.89551 10.1327 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147
8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419 8 react 1 -99 0 7 8.17803 9.75933 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419
8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 -0.0000 -1.3229 -5.1076 8 react 1 -99 0 8 8.48402 9.37333 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076
8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737 8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 -0.0000 -0.7276 -3.9737
8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871 8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 -0.0000 -0.1712 -2.8871
8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362 8 react 1 -99 0 11 9.07198 8.83948 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 -0.0000 0.0000 -2.1362
8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+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 -1.3543 -0.2964 0.0000 -1.2945 8 react 1 -99 0 12 9.2252 8.68998 -4.3726e+00 -9.2252e+00 -3.9889e+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 -1.3543 -0.2964 0.0000 -1.2945
8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+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 -1.6212 -0.4777 0.0000 -0.7607 8 react 1 -99 0 13 9.30457 8.56998 -4.1800e+00 -9.3046e+00 -3.8127e+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 -1.6212 -0.4777 0.0000 -0.7607
8 react 1 -99 0 14 9.3893 8.81977 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000 8 react 1 -99 0 14 9.3893 8.56056 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000

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@ -126,7 +126,7 @@ 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) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -138,7 +138,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 6.971 Charge balance pH = 6.971 Charge balance
pe = -1.331 Adjusted to redox equilibrium pe = -1.330 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 455 Specific Conductance (uS/cm, 25 oC) = 455
Density (g/cm3) = 0.99742 Density (g/cm3) = 0.99742
Activity of water = 1.000 Activity of water = 1.000
@ -147,7 +147,7 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
Total alkalinity (eq/kg) = 5.004e-03 Total alkalinity (eq/kg) = 5.004e-03
Total CO2 (mol/kg) = 6.071e-03 Total CO2 (mol/kg) = 6.071e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17 Iterations = 17
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -161,8 +161,8 @@ Calcite -0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.502e-03
H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 0.00 H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035 0.00
OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 (0) OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040 (0)
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) 1.994e-24 C(-4) 1.993e-24
CH4 1.994e-24 1.997e-24 -23.700 -23.700 0.001 (0) CH4 1.993e-24 1.996e-24 -23.700 -23.700 0.001 (0)
C(4) 6.071e-03 C(4) 6.071e-03
HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 24.29 HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038 24.29
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 (0) CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 (0)
@ -174,8 +174,8 @@ Ca 2.502e-03
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 (0) CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 (0) CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001 (0)
CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 (0) CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039 (0)
H(0) 7.410e-15 H(0) 7.409e-15
H2 3.705e-15 3.711e-15 -14.431 -14.431 0.001 (0) H2 3.704e-15 3.711e-15 -14.431 -14.431 0.001 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.520 -63.519 0.001 (0) O2 0.000e+00 0.000e+00 -63.520 -63.519 0.001 (0)
@ -184,7 +184,7 @@ O(0) 0.000e+00
Phase SI log IAP log K(298 K, 1 atm) Phase SI log IAP log K(298 K, 1 atm)
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) -20.84 -23.70 -2.86 CH4 CH4(g) -20.84 -23.70 -2.86 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
H2(g) -11.28 -14.43 -3.15 H2 H2(g) -11.28 -14.43 -3.15 H2
@ -295,9 +295,9 @@ Reaction 1.
Total CO2 (mol/kg) = 6.571e-03 Total CO2 (mol/kg) = 6.571e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.077e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 8 Iterations = 25
Total H = 1.110146e+02 Total H = 1.110146e+02
Total O = 5.552186e+01 Total O = 5.552186e+01
@ -312,13 +312,13 @@ Reaction 1.
C(-4) 5.001e-04 C(-4) 5.001e-04
CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 (0) CH4 5.001e-04 5.009e-04 -3.301 -3.300 0.001 (0)
C(4) 6.571e-03 C(4) 6.571e-03
HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 24.33 HCO3- 4.955e-03 4.541e-03 -2.305 -2.343 -0.038 24.37
CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001 (0) CO2 1.503e-03 1.505e-03 -2.823 -2.822 0.001 (0)
CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0) CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0)
CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0) CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0)
CO3-2 2.049e-06 1.445e-06 -5.689 -5.840 -0.152 -3.62 CO3-2 2.049e-06 1.445e-06 -5.689 -5.840 -0.152 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.67 Ca+2 2.391e-03 1.686e-03 -2.621 -2.773 -0.152 -17.51
CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0) CaHCO3+ 1.066e-04 9.767e-05 -3.972 -4.010 -0.038 (0)
CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0) CaCO3 4.084e-06 4.091e-06 -5.389 -5.388 0.001 (0)
CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0) CaOH+ 2.076e-09 1.897e-09 -8.683 -8.722 -0.039 (0)
@ -332,7 +332,7 @@ N(0) 1.394e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 (0) NO2- 0.000e+00 0.000e+00 -62.351 -62.391 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -84.704 -84.744 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 (0) O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 (0)
@ -396,9 +396,9 @@ Reaction 1.
Total CO2 (mol/kg) = 7.071e-03 Total CO2 (mol/kg) = 7.071e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 33 Iterations = 32
Total H = 1.110169e+02 Total H = 1.110169e+02
Total O = 5.552286e+01 Total O = 5.552286e+01
@ -413,13 +413,13 @@ Reaction 1.
C(-4) 1.000e-03 C(-4) 1.000e-03
CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 (0) CH4 1.000e-03 1.002e-03 -3.000 -2.999 0.001 (0)
C(4) 7.071e-03 C(4) 7.071e-03
HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.33 HCO3- 5.026e-03 4.604e-03 -2.299 -2.337 -0.038 24.37
CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001 (0) CO2 1.932e-03 1.935e-03 -2.714 -2.713 0.001 (0)
CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0) CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0)
CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0) CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0)
CO3-2 1.641e-06 1.156e-06 -5.785 -5.937 -0.152 -3.62 CO3-2 1.641e-06 1.156e-06 -5.785 -5.937 -0.152 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 -17.67 Ca+2 2.391e-03 1.683e-03 -2.621 -2.774 -0.153 -17.51
CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0) CaHCO3+ 1.079e-04 9.887e-05 -3.967 -4.005 -0.038 (0)
CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0) CaCO3 3.261e-06 3.267e-06 -5.487 -5.486 0.001 (0)
CaOH+ 1.636e-09 1.494e-09 -8.786 -8.826 -0.039 (0) CaOH+ 1.636e-09 1.494e-09 -8.786 -8.826 -0.039 (0)
@ -433,7 +433,7 @@ N(0) 2.494e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 (0) NO2- 0.000e+00 0.000e+00 -62.399 -62.440 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -84.800 -84.841 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 (0) O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 (0)
@ -510,9 +510,9 @@ N2(g) -3.49 3.228e-04 0.000e+00 3.956e-08 3.956e-08
Total CO2 (mol/kg) = 7.562e-03 Total CO2 (mol/kg) = 7.562e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.070e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23 Iterations = 22
Total H = 1.110186e+02 Total H = 1.110186e+02
Total O = 5.552384e+01 Total O = 5.552384e+01
@ -527,13 +527,13 @@ N2(g) -3.49 3.228e-04 0.000e+00 3.956e-08 3.956e-08
C(-4) 1.378e-03 C(-4) 1.378e-03
CH4 1.378e-03 1.380e-03 -2.861 -2.860 0.001 (0) CH4 1.378e-03 1.380e-03 -2.861 -2.860 0.001 (0)
C(4) 7.562e-03 C(4) 7.562e-03
HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 24.33 HCO3- 5.096e-03 4.667e-03 -2.293 -2.331 -0.038 24.37
CO2 2.353e-03 2.357e-03 -2.628 -2.628 0.001 (0) CO2 2.353e-03 2.357e-03 -2.628 -2.628 0.001 (0)
CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0) CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0)
CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0) CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0)
CO3-2 1.386e-06 9.748e-07 -5.858 -6.011 -0.153 -3.62 CO3-2 1.386e-06 9.748e-07 -5.858 -6.011 -0.153 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.67 Ca+2 2.390e-03 1.680e-03 -2.622 -2.775 -0.153 -17.51
CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0) CaHCO3+ 1.092e-04 1.000e-04 -3.962 -4.000 -0.038 (0)
CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0) CaCO3 2.746e-06 2.751e-06 -5.561 -5.561 0.001 (0)
CaOH+ 1.359e-09 1.241e-09 -8.867 -8.906 -0.039 (0) CaOH+ 1.359e-09 1.241e-09 -8.867 -8.906 -0.039 (0)
@ -547,7 +547,7 @@ N(0) 3.542e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.423 -62.463 -0.041 (0) NO2- 0.000e+00 0.000e+00 -62.423 -62.463 -0.041 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.837 -84.878 -0.041 29.03 NO3- 0.000e+00 0.000e+00 -84.837 -84.878 -0.041 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.769 -73.769 0.001 (0) O2 0.000e+00 0.000e+00 -73.769 -73.769 0.001 (0)
@ -624,9 +624,9 @@ N2(g) -3.31 4.892e-04 0.000e+00 3.162e-07 3.162e-07
Total CO2 (mol/kg) = 8.018e-03 Total CO2 (mol/kg) = 8.018e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.075e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 22 Iterations = 17
Total H = 1.110187e+02 Total H = 1.110187e+02
Total O = 5.552474e+01 Total O = 5.552474e+01
@ -641,13 +641,13 @@ N2(g) -3.31 4.892e-04 0.000e+00 3.162e-07 3.162e-07
C(-4) 1.362e-03 C(-4) 1.362e-03
CH4 1.362e-03 1.364e-03 -2.866 -2.865 0.001 (0) CH4 1.362e-03 1.364e-03 -2.866 -2.865 0.001 (0)
C(4) 8.018e-03 C(4) 8.018e-03
HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.33 HCO3- 5.165e-03 4.728e-03 -2.287 -2.325 -0.038 24.37
CO2 2.739e-03 2.744e-03 -2.562 -2.562 0.001 (0) CO2 2.739e-03 2.744e-03 -2.562 -2.562 0.001 (0)
CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0) CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0)
CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0) CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0)
CO3-2 1.224e-06 8.595e-07 -5.912 -6.066 -0.153 -3.62 CO3-2 1.224e-06 8.595e-07 -5.912 -6.066 -0.153 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 -17.67 Ca+2 2.389e-03 1.677e-03 -2.622 -2.775 -0.154 -17.51
CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0) CaHCO3+ 1.105e-04 1.012e-04 -3.957 -3.995 -0.038 (0)
CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0) CaCO3 2.417e-06 2.421e-06 -5.617 -5.616 0.001 (0)
CaOH+ 1.181e-09 1.078e-09 -8.928 -8.967 -0.040 (0) CaOH+ 1.181e-09 1.078e-09 -8.928 -8.967 -0.040 (0)
@ -661,7 +661,7 @@ N(0) 5.367e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.366 -62.407 -0.041 (0) NO2- 0.000e+00 0.000e+00 -62.366 -62.407 -0.041 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.763 -84.803 -0.041 29.03 NO3- 0.000e+00 0.000e+00 -84.763 -84.803 -0.041 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.734 -73.733 0.001 (0) O2 0.000e+00 0.000e+00 -73.734 -73.733 0.001 (0)
@ -738,9 +738,9 @@ N2(g) -2.89 1.290e-03 0.000e+00 3.685e-06 3.685e-06
Total CO2 (mol/kg) = 9.718e-03 Total CO2 (mol/kg) = 9.718e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.078e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19 Iterations = 17
Total H = 1.110191e+02 Total H = 1.110191e+02
Total O = 5.552807e+01 Total O = 5.552807e+01
@ -755,13 +755,13 @@ N2(g) -2.89 1.290e-03 0.000e+00 3.685e-06 3.685e-06
C(-4) 1.303e-03 C(-4) 1.303e-03
CH4 1.303e-03 1.305e-03 -2.885 -2.884 0.001 (0) CH4 1.303e-03 1.305e-03 -2.885 -2.884 0.001 (0)
C(4) 9.718e-03 C(4) 9.718e-03
HCO3- 5.434e-03 4.968e-03 -2.265 -2.304 -0.039 24.33 HCO3- 5.434e-03 4.968e-03 -2.265 -2.304 -0.039 24.37
CO2 4.165e-03 4.173e-03 -2.380 -2.380 0.001 (0) CO2 4.165e-03 4.173e-03 -2.380 -2.380 0.001 (0)
CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0) CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0)
CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0) CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0)
CO3-2 8.933e-07 6.241e-07 -6.049 -6.205 -0.156 -3.61 CO3-2 8.933e-07 6.241e-07 -6.049 -6.205 -0.156 -3.45
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 -17.66 Ca+2 2.385e-03 1.665e-03 -2.623 -2.779 -0.156 -17.50
CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0) CaHCO3+ 1.155e-04 1.056e-04 -3.938 -3.976 -0.039 (0)
CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0) CaCO3 1.743e-06 1.746e-06 -5.759 -5.758 0.001 (0)
CaOH+ 8.116e-10 7.399e-10 -9.091 -9.131 -0.040 (0) CaOH+ 8.116e-10 7.399e-10 -9.091 -9.131 -0.040 (0)
@ -775,7 +775,7 @@ N(0) 1.415e-06
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.240 -62.281 -0.041 (0) NO2- 0.000e+00 0.000e+00 -62.240 -62.281 -0.041 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.586 -84.628 -0.041 29.03 NO3- 0.000e+00 0.000e+00 -84.586 -84.628 -0.041 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.633 -73.633 0.001 (0) O2 0.000e+00 0.000e+00 -73.633 -73.633 0.001 (0)
@ -852,7 +852,7 @@ N2(g) -2.46 3.448e-03 0.000e+00 2.687e-05 2.687e-05
Total CO2 (mol/kg) = 1.256e-02 Total CO2 (mol/kg) = 1.256e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19 Iterations = 19
Total H = 1.110200e+02 Total H = 1.110200e+02
@ -870,12 +870,12 @@ C(-4) 1.205e-03
CH4 1.205e-03 1.207e-03 -2.919 -2.918 0.001 (0) CH4 1.205e-03 1.207e-03 -2.919 -2.918 0.001 (0)
C(4) 1.256e-02 C(4) 1.256e-02
CO2 6.495e-03 6.508e-03 -2.187 -2.187 0.001 (0) CO2 6.495e-03 6.508e-03 -2.187 -2.187 0.001 (0)
HCO3- 5.938e-03 5.416e-03 -2.226 -2.266 -0.040 24.33 HCO3- 5.938e-03 5.416e-03 -2.226 -2.266 -0.040 24.38
CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0) CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0)
CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0) CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0)
CO3-2 6.871e-07 4.755e-07 -6.163 -6.323 -0.160 -3.61 CO3-2 6.871e-07 4.755e-07 -6.163 -6.323 -0.160 -3.44
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 -17.66 Ca+2 2.376e-03 1.643e-03 -2.624 -2.784 -0.160 -17.49
CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0) CaHCO3+ 1.245e-04 1.136e-04 -3.905 -3.945 -0.040 (0)
CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0) CaCO3 1.310e-06 1.312e-06 -5.883 -5.882 0.001 (0)
CaOH+ 5.612e-10 5.103e-10 -9.251 -9.292 -0.041 (0) CaOH+ 5.612e-10 5.103e-10 -9.251 -9.292 -0.041 (0)
@ -889,7 +889,7 @@ N(0) 3.782e-06
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -62.096 -62.138 -0.043 (0) NO2- 0.000e+00 0.000e+00 -62.096 -62.138 -0.043 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.385 -84.428 -0.043 29.03 NO3- 0.000e+00 0.000e+00 -84.385 -84.428 -0.043 29.08
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.520 -73.519 0.001 (0) O2 0.000e+00 0.000e+00 -73.520 -73.519 0.001 (0)
@ -968,7 +968,7 @@ N2(g) -2.04 9.143e-03 0.000e+00 1.771e-04 1.771e-04
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.080e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19 Iterations = 24
Total H = 1.110217e+02 Total H = 1.110217e+02
Total O = 5.554133e+01 Total O = 5.554133e+01
@ -984,12 +984,12 @@ C(-4) 1.072e-03
CH4 1.072e-03 1.074e-03 -2.970 -2.969 0.001 (0) CH4 1.072e-03 1.074e-03 -2.970 -2.969 0.001 (0)
C(4) 1.647e-02 C(4) 1.647e-02
CO2 9.590e-03 9.610e-03 -2.018 -2.017 0.001 (0) CO2 9.590e-03 9.610e-03 -2.018 -2.017 0.001 (0)
HCO3- 6.738e-03 6.123e-03 -2.171 -2.213 -0.042 24.33 HCO3- 6.738e-03 6.123e-03 -2.171 -2.213 -0.042 24.38
CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0) CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0)
CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0) CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0)
CO3-2 6.036e-07 4.116e-07 -6.219 -6.386 -0.166 -3.60 CO3-2 6.036e-07 4.116e-07 -6.219 -6.386 -0.166 -3.42
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.363e-03 1.610e-03 -2.627 -2.793 -0.167 -17.65 Ca+2 2.363e-03 1.610e-03 -2.627 -2.793 -0.167 -17.47
CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0) CaHCO3+ 1.384e-04 1.258e-04 -3.859 -3.900 -0.042 (0)
CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0) CaCO3 1.111e-06 1.113e-06 -5.954 -5.953 0.001 (0)
CaOH+ 4.227e-10 3.828e-10 -9.374 -9.417 -0.043 (0) CaOH+ 4.227e-10 3.828e-10 -9.374 -9.417 -0.043 (0)
@ -1003,7 +1003,7 @@ N(0) 1.003e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.916 -61.960 -0.044 (0) NO2- 0.000e+00 0.000e+00 -61.916 -61.960 -0.044 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -84.150 -84.195 -0.044 29.03 NO3- 0.000e+00 0.000e+00 -84.150 -84.195 -0.044 29.08
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.410 -73.409 0.001 (0) O2 0.000e+00 0.000e+00 -73.410 -73.409 0.001 (0)
@ -1080,9 +1080,9 @@ N2(g) -1.73 1.876e-02 0.000e+00 8.731e-04 8.731e-04
Total CO2 (mol/kg) = 2.024e-02 Total CO2 (mol/kg) = 2.024e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.068e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 28
Total H = 1.110241e+02 Total H = 1.110241e+02
Total O = 5.554909e+01 Total O = 5.554909e+01
@ -1098,12 +1098,12 @@ C(-4) 9.389e-04
CH4 9.389e-04 9.410e-04 -3.027 -3.026 0.001 (0) CH4 9.389e-04 9.410e-04 -3.027 -3.026 0.001 (0)
C(4) 2.024e-02 C(4) 2.024e-02
CO2 1.253e-02 1.256e-02 -1.902 -1.901 0.001 (0) CO2 1.253e-02 1.256e-02 -1.902 -1.901 0.001 (0)
HCO3- 7.562e-03 6.847e-03 -2.121 -2.164 -0.043 24.34 HCO3- 7.562e-03 6.847e-03 -2.121 -2.164 -0.043 24.38
CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0) CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0)
CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0) CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0)
CO3-2 5.859e-07 3.940e-07 -6.232 -6.405 -0.172 -3.59 CO3-2 5.859e-07 3.940e-07 -6.232 -6.405 -0.172 -3.41
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.349e-03 1.578e-03 -2.629 -2.802 -0.173 -17.64 Ca+2 2.349e-03 1.578e-03 -2.629 -2.802 -0.173 -17.46
CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0) CaHCO3+ 1.523e-04 1.379e-04 -3.817 -3.860 -0.043 (0)
CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0) CaCO3 1.042e-06 1.045e-06 -5.982 -5.981 0.001 (0)
CaOH+ 3.559e-10 3.212e-10 -9.449 -9.493 -0.045 (0) CaOH+ 3.559e-10 3.212e-10 -9.449 -9.493 -0.045 (0)
@ -1117,7 +1117,7 @@ N(0) 2.057e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.760 -61.807 -0.046 (0) NO2- 0.000e+00 0.000e+00 -61.760 -61.807 -0.046 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.952 -83.998 -0.046 29.04 NO3- 0.000e+00 0.000e+00 -83.952 -83.998 -0.046 29.08
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.323 -73.322 0.001 (0) O2 0.000e+00 0.000e+00 -73.323 -73.322 0.001 (0)
@ -1194,9 +1194,9 @@ N2(g) -1.57 2.669e-02 0.000e+00 2.754e-03 2.754e-03
Total CO2 (mol/kg) = 2.265e-02 Total CO2 (mol/kg) = 2.265e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.132e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 37
Total H = 1.110274e+02 Total H = 1.110274e+02
Total O = 5.555498e+01 Total O = 5.555498e+01
@ -1212,12 +1212,12 @@ C(-4) 8.506e-04
CH4 8.506e-04 8.526e-04 -3.070 -3.069 0.001 (0) CH4 8.506e-04 8.526e-04 -3.070 -3.069 0.001 (0)
C(4) 2.265e-02 C(4) 2.265e-02
CO2 1.443e-02 1.447e-02 -1.841 -1.840 0.001 (0) CO2 1.443e-02 1.447e-02 -1.841 -1.840 0.001 (0)
HCO3- 8.053e-03 7.278e-03 -2.094 -2.138 -0.044 24.34 HCO3- 8.053e-03 7.278e-03 -2.094 -2.138 -0.044 24.39
CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0) CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0)
CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0) CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0)
CO3-2 5.792e-07 3.863e-07 -6.237 -6.413 -0.176 -3.59 CO3-2 5.792e-07 3.863e-07 -6.237 -6.413 -0.176 -3.40
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.341e-03 1.560e-03 -2.631 -2.807 -0.176 -17.64 Ca+2 2.341e-03 1.560e-03 -2.631 -2.807 -0.176 -17.45
CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0) CaHCO3+ 1.603e-04 1.449e-04 -3.795 -3.839 -0.044 (0)
CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0) CaCO3 1.010e-06 1.012e-06 -5.996 -5.995 0.001 (0)
CaOH+ 3.253e-10 2.929e-10 -9.488 -9.533 -0.046 (0) CaOH+ 3.253e-10 2.929e-10 -9.488 -9.533 -0.046 (0)
@ -1231,7 +1231,7 @@ N(0) 2.926e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.679 -61.726 -0.047 (0) NO2- 0.000e+00 0.000e+00 -61.679 -61.726 -0.047 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.844 -83.891 -0.047 29.04 NO3- 0.000e+00 0.000e+00 -83.844 -83.891 -0.047 29.09
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.271 -73.270 0.001 (0) O2 0.000e+00 0.000e+00 -73.271 -73.270 0.001 (0)
@ -1308,9 +1308,9 @@ N2(g) -1.50 3.141e-02 0.000e+00 7.000e-03 7.000e-03
Total CO2 (mol/kg) = 2.398e-02 Total CO2 (mol/kg) = 2.398e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.072e-10 Electrical balance (eq) = -1.078e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21 Iterations = 19
Total H = 1.110333e+02 Total H = 1.110333e+02
Total O = 5.556033e+01 Total O = 5.556033e+01
@ -1326,12 +1326,12 @@ C(-4) 8.000e-04
CH4 8.000e-04 8.020e-04 -3.097 -3.096 0.001 (0) CH4 8.000e-04 8.020e-04 -3.097 -3.096 0.001 (0)
C(4) 2.398e-02 C(4) 2.398e-02
CO2 1.552e-02 1.556e-02 -1.809 -1.808 0.001 (0) CO2 1.552e-02 1.556e-02 -1.809 -1.808 0.001 (0)
HCO3- 8.301e-03 7.494e-03 -2.081 -2.125 -0.044 24.34 HCO3- 8.301e-03 7.494e-03 -2.081 -2.125 -0.044 24.39
CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0) CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0)
CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0) CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0)
CO3-2 5.736e-07 3.810e-07 -6.241 -6.419 -0.178 -3.59 CO3-2 5.736e-07 3.810e-07 -6.241 -6.419 -0.178 -3.39
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.337e-03 1.551e-03 -2.631 -2.809 -0.178 -17.64 Ca+2 2.337e-03 1.551e-03 -2.631 -2.809 -0.178 -17.44
CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0) CaHCO3+ 1.643e-04 1.483e-04 -3.784 -3.829 -0.044 (0)
CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0) CaCO3 9.905e-07 9.929e-07 -6.004 -6.003 0.001 (0)
CaOH+ 3.101e-10 2.789e-10 -9.509 -9.555 -0.046 (0) CaOH+ 3.101e-10 2.789e-10 -9.509 -9.555 -0.046 (0)
@ -1345,7 +1345,7 @@ N(0) 3.443e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 (0) NO2- 0.000e+00 0.000e+00 -61.640 -61.688 -0.048 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.790 -83.838 -0.048 29.04 NO3- 0.000e+00 0.000e+00 -83.790 -83.838 -0.048 29.09
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.242 -73.241 0.001 (0) O2 0.000e+00 0.000e+00 -73.242 -73.241 0.001 (0)
@ -1422,9 +1422,9 @@ N2(g) -1.47 3.380e-02 0.000e+00 1.569e-02 1.569e-02
Total CO2 (mol/kg) = 2.465e-02 Total CO2 (mol/kg) = 2.465e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.102e-10 Electrical balance (eq) = -1.113e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 22
Total H = 1.110447e+02 Total H = 1.110447e+02
Total O = 5.556725e+01 Total O = 5.556725e+01
@ -1440,12 +1440,12 @@ C(-4) 7.743e-04
CH4 7.743e-04 7.763e-04 -3.111 -3.110 0.001 (0) CH4 7.743e-04 7.763e-04 -3.111 -3.110 0.001 (0)
C(4) 2.465e-02 C(4) 2.465e-02
CO2 1.607e-02 1.611e-02 -1.794 -1.793 0.001 (0) CO2 1.607e-02 1.611e-02 -1.794 -1.793 0.001 (0)
HCO3- 8.417e-03 7.595e-03 -2.075 -2.119 -0.045 24.34 HCO3- 8.417e-03 7.595e-03 -2.075 -2.119 -0.045 24.39
CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0) CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0)
CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0) CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0)
CO3-2 5.699e-07 3.779e-07 -6.244 -6.423 -0.178 -3.59 CO3-2 5.699e-07 3.779e-07 -6.244 -6.423 -0.178 -3.39
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.335e-03 1.547e-03 -2.632 -2.811 -0.179 -17.64 Ca+2 2.335e-03 1.547e-03 -2.632 -2.811 -0.179 -17.44
CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0) CaHCO3+ 1.661e-04 1.499e-04 -3.780 -3.824 -0.045 (0)
CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0) CaCO3 9.797e-07 9.821e-07 -6.009 -6.008 0.001 (0)
CaOH+ 3.028e-10 2.722e-10 -9.519 -9.565 -0.046 (0) CaOH+ 3.028e-10 2.722e-10 -9.519 -9.565 -0.046 (0)
@ -1459,7 +1459,7 @@ N(0) 3.705e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.622 -61.670 -0.048 (0) NO2- 0.000e+00 0.000e+00 -61.622 -61.670 -0.048 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.765 -83.813 -0.048 29.04 NO3- 0.000e+00 0.000e+00 -83.765 -83.813 -0.048 29.09
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.228 -73.227 0.001 (0) O2 0.000e+00 0.000e+00 -73.228 -73.227 0.001 (0)
@ -1538,7 +1538,7 @@ N2(g) -1.46 3.498e-02 0.000e+00 3.316e-02 3.316e-02
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.079e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 31 Iterations = 26
Total H = 1.110674e+02 Total H = 1.110674e+02
Total O = 5.557919e+01 Total O = 5.557919e+01
@ -1554,12 +1554,12 @@ C(-4) 7.615e-04
CH4 7.615e-04 7.634e-04 -3.118 -3.117 0.001 (0) CH4 7.615e-04 7.634e-04 -3.118 -3.117 0.001 (0)
C(4) 2.498e-02 C(4) 2.498e-02
CO2 1.634e-02 1.639e-02 -1.787 -1.786 0.001 (0) CO2 1.634e-02 1.639e-02 -1.787 -1.786 0.001 (0)
HCO3- 8.471e-03 7.643e-03 -2.072 -2.117 -0.045 24.34 HCO3- 8.471e-03 7.643e-03 -2.072 -2.117 -0.045 24.39
CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0) CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0)
CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0) CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0)
CO3-2 5.678e-07 3.762e-07 -6.246 -6.425 -0.179 -3.59 CO3-2 5.678e-07 3.762e-07 -6.246 -6.425 -0.179 -3.39
Ca 2.501e-03 Ca 2.501e-03
Ca+2 2.333e-03 1.545e-03 -2.632 -2.811 -0.179 -17.64 Ca+2 2.333e-03 1.545e-03 -2.632 -2.811 -0.179 -17.44
CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0) CaHCO3+ 1.670e-04 1.507e-04 -3.777 -3.822 -0.045 (0)
CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0) CaCO3 9.738e-07 9.762e-07 -6.012 -6.010 0.001 (0)
CaOH+ 2.992e-10 2.689e-10 -9.524 -9.570 -0.046 (0) CaOH+ 2.992e-10 2.689e-10 -9.524 -9.570 -0.046 (0)
@ -1573,7 +1573,7 @@ N(0) 3.835e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.614 -61.662 -0.048 (0) NO2- 0.000e+00 0.000e+00 -61.614 -61.662 -0.048 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.753 -83.801 -0.048 29.04 NO3- 0.000e+00 0.000e+00 -83.753 -83.801 -0.048 29.09
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.220 -73.219 0.001 (0) O2 0.000e+00 0.000e+00 -73.220 -73.219 0.001 (0)
@ -1645,7 +1645,7 @@ Total pressure: 0.06 atmospheres
---------------------------------- ----------------------------------
Component log P P Initial Final Delta Component log P P Initial Final Delta
CH4(g) -20.84 1.447e-21 1.371e-21 1.371e-21 0.000e+00 CH4(g) -20.84 1.446e-21 1.371e-21 1.371e-21 0.000e+00
CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00
H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 0.000e+00 H2O(g) -1.51 3.090e-02 2.929e-02 2.929e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
@ -1712,9 +1712,9 @@ N2(g) -4.45 3.548e-05 0.000e+00 3.363e-05 3.363e-05
Total CO2 (mol/kg) = 6.090e-03 Total CO2 (mol/kg) = 6.090e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13 Iterations = 11
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552095e+01 Total O = 5.552095e+01
@ -1729,13 +1729,13 @@ N2(g) -4.45 3.548e-05 0.000e+00 3.363e-05 3.363e-05
C(-4) 7.625e-07 C(-4) 7.625e-07
CH4 7.625e-07 7.638e-07 -6.118 -6.117 0.001 (0) CH4 7.625e-07 7.638e-07 -6.118 -6.117 0.001 (0)
C(4) 6.090e-03 C(4) 6.090e-03
HCO3- 4.885e-03 4.479e-03 -2.311 -2.349 -0.038 24.33 HCO3- 4.885e-03 4.479e-03 -2.311 -2.349 -0.038 24.37
CO2 1.091e-03 1.093e-03 -2.962 -2.961 0.001 (0) CO2 1.091e-03 1.093e-03 -2.962 -2.961 0.001 (0)
CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0) CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0) CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0)
CO3-2 2.740e-06 1.935e-06 -5.562 -5.713 -0.151 -3.62 CO3-2 2.740e-06 1.935e-06 -5.562 -5.713 -0.151 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0) CaHCO3+ 1.052e-04 9.645e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0) CaCO3 5.478e-06 5.488e-06 -5.261 -5.261 0.001 (0)
CaOH+ 2.823e-09 2.581e-09 -8.549 -8.588 -0.039 (0) CaOH+ 2.823e-09 2.581e-09 -8.549 -8.588 -0.039 (0)
@ -1749,7 +1749,7 @@ N(0) 3.893e-08
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.491 -61.531 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.491 -61.531 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.174 -83.214 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.174 -83.214 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0) O2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0)
@ -1826,9 +1826,9 @@ N2(g) -4.15 7.118e-05 0.000e+00 6.746e-05 6.746e-05
Total CO2 (mol/kg) = 6.109e-03 Total CO2 (mol/kg) = 6.109e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21 Iterations = 19
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.552104e+01 Total O = 5.552104e+01
@ -1843,13 +1843,13 @@ N2(g) -4.15 7.118e-05 0.000e+00 6.746e-05 6.746e-05
C(-4) 1.525e-06 C(-4) 1.525e-06
CH4 1.525e-06 1.528e-06 -5.817 -5.816 0.001 (0) CH4 1.525e-06 1.528e-06 -5.817 -5.816 0.001 (0)
C(4) 6.109e-03 C(4) 6.109e-03
HCO3- 4.888e-03 4.481e-03 -2.311 -2.349 -0.038 24.33 HCO3- 4.888e-03 4.481e-03 -2.311 -2.349 -0.038 24.37
CO2 1.107e-03 1.109e-03 -2.956 -2.955 0.001 (0) CO2 1.107e-03 1.109e-03 -2.956 -2.955 0.001 (0)
CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0) CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0) CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0)
CO3-2 2.702e-06 1.909e-06 -5.568 -5.719 -0.151 -3.62 CO3-2 2.702e-06 1.909e-06 -5.568 -5.719 -0.151 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 Ca+2 2.391e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0) CaHCO3+ 1.053e-04 9.649e-05 -3.978 -4.016 -0.038 (0)
CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0) CaCO3 5.403e-06 5.412e-06 -5.267 -5.267 0.001 (0)
CaOH+ 2.782e-09 2.544e-09 -8.556 -8.595 -0.039 (0) CaOH+ 2.782e-09 2.544e-09 -8.556 -8.595 -0.039 (0)
@ -1863,7 +1863,7 @@ N(0) 7.810e-08
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.456 -61.496 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.456 -61.496 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.214 -83.254 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.214 -83.254 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.455 -72.454 0.001 (0) O2 0.000e+00 0.000e+00 -72.455 -72.454 0.001 (0)
@ -1940,9 +1940,9 @@ N2(g) -3.97 1.069e-04 0.000e+00 1.013e-04 1.013e-04
Total CO2 (mol/kg) = 6.127e-03 Total CO2 (mol/kg) = 6.127e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 21 Iterations = 19
Total H = 1.110128e+02 Total H = 1.110128e+02
Total O = 5.552113e+01 Total O = 5.552113e+01
@ -1957,13 +1957,13 @@ N2(g) -3.97 1.069e-04 0.000e+00 1.013e-04 1.013e-04
C(-4) 2.288e-06 C(-4) 2.288e-06
CH4 2.288e-06 2.292e-06 -5.641 -5.640 0.001 (0) CH4 2.288e-06 2.292e-06 -5.641 -5.640 0.001 (0)
C(4) 6.127e-03 C(4) 6.127e-03
HCO3- 4.890e-03 4.483e-03 -2.311 -2.348 -0.038 24.33 HCO3- 4.890e-03 4.483e-03 -2.311 -2.348 -0.038 24.37
CO2 1.124e-03 1.126e-03 -2.949 -2.949 0.001 (0) CO2 1.124e-03 1.126e-03 -2.949 -2.949 0.001 (0)
CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0) CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0)
CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0) CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0)
CO3-2 2.666e-06 1.883e-06 -5.574 -5.725 -0.151 -3.62 CO3-2 2.666e-06 1.883e-06 -5.574 -5.725 -0.151 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0) CaHCO3+ 1.053e-04 9.653e-05 -3.978 -4.015 -0.038 (0)
CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0) CaCO3 5.329e-06 5.338e-06 -5.273 -5.273 0.001 (0)
CaOH+ 2.743e-09 2.508e-09 -8.562 -8.601 -0.039 (0) CaOH+ 2.743e-09 2.508e-09 -8.562 -8.601 -0.039 (0)
@ -1977,7 +1977,7 @@ N(0) 1.173e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.438 -61.478 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.438 -61.478 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.237 -83.278 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.237 -83.278 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.540 -72.539 0.001 (0) O2 0.000e+00 0.000e+00 -72.540 -72.539 0.001 (0)
@ -2054,9 +2054,9 @@ N2(g) -3.85 1.427e-04 0.000e+00 1.353e-04 1.353e-04
Total CO2 (mol/kg) = 6.146e-03 Total CO2 (mol/kg) = 6.146e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.08 Pressure (atm) = 0.08
Electrical balance (eq) = -1.079e-10 Electrical balance (eq) = -1.078e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 18
Total H = 1.110129e+02 Total H = 1.110129e+02
Total O = 5.552121e+01 Total O = 5.552121e+01
@ -2071,13 +2071,13 @@ N2(g) -3.85 1.427e-04 0.000e+00 1.353e-04 1.353e-04
C(-4) 3.051e-06 C(-4) 3.051e-06
CH4 3.051e-06 3.056e-06 -5.516 -5.515 0.001 (0) CH4 3.051e-06 3.056e-06 -5.516 -5.515 0.001 (0)
C(4) 6.146e-03 C(4) 6.146e-03
HCO3- 4.892e-03 4.485e-03 -2.310 -2.348 -0.038 24.33 HCO3- 4.892e-03 4.485e-03 -2.310 -2.348 -0.038 24.37
CO2 1.140e-03 1.142e-03 -2.943 -2.942 0.001 (0) CO2 1.140e-03 1.142e-03 -2.943 -2.942 0.001 (0)
CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0) CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0)
CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0) CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0)
CO3-2 2.630e-06 1.857e-06 -5.580 -5.731 -0.151 -3.62 CO3-2 2.630e-06 1.857e-06 -5.580 -5.731 -0.151 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.67 Ca+2 2.392e-03 1.688e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0) CaHCO3+ 1.053e-04 9.657e-05 -3.977 -4.015 -0.038 (0)
CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0) CaCO3 5.257e-06 5.266e-06 -5.279 -5.279 0.001 (0)
CaOH+ 2.705e-09 2.473e-09 -8.568 -8.607 -0.039 (0) CaOH+ 2.705e-09 2.473e-09 -8.568 -8.607 -0.039 (0)
@ -2091,7 +2091,7 @@ N(0) 1.566e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.426 -61.466 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.426 -61.466 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.255 -83.295 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.255 -83.295 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.599 -72.599 0.001 (0) O2 0.000e+00 0.000e+00 -72.599 -72.599 0.001 (0)
@ -2168,9 +2168,9 @@ N2(g) -3.54 2.859e-04 0.000e+00 2.710e-04 2.710e-04
Total CO2 (mol/kg) = 6.220e-03 Total CO2 (mol/kg) = 6.220e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.08 Pressure (atm) = 0.08
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 18
Total H = 1.110133e+02 Total H = 1.110133e+02
Total O = 5.552157e+01 Total O = 5.552157e+01
@ -2185,13 +2185,13 @@ N2(g) -3.54 2.859e-04 0.000e+00 2.710e-04 2.710e-04
C(-4) 6.102e-06 C(-4) 6.102e-06
CH4 6.102e-06 6.113e-06 -5.214 -5.214 0.001 (0) CH4 6.102e-06 6.113e-06 -5.214 -5.214 0.001 (0)
C(4) 6.220e-03 C(4) 6.220e-03
HCO3- 4.901e-03 4.493e-03 -2.310 -2.347 -0.038 24.33 HCO3- 4.901e-03 4.493e-03 -2.310 -2.347 -0.038 24.37
CO2 1.206e-03 1.208e-03 -2.919 -2.918 0.001 (0) CO2 1.206e-03 1.208e-03 -2.919 -2.918 0.001 (0)
CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0) CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0)
CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0) CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0)
CO3-2 2.497e-06 1.763e-06 -5.603 -5.754 -0.151 -3.62 CO3-2 2.497e-06 1.763e-06 -5.603 -5.754 -0.151 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.67 Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.151 -17.51
CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0) CaHCO3+ 1.055e-04 9.673e-05 -3.977 -4.014 -0.038 (0)
CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0) CaCO3 4.989e-06 4.997e-06 -5.302 -5.301 0.001 (0)
CaOH+ 2.563e-09 2.343e-09 -8.591 -8.630 -0.039 (0) CaOH+ 2.563e-09 2.343e-09 -8.591 -8.630 -0.039 (0)
@ -2205,7 +2205,7 @@ N(0) 3.137e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.402 -61.442 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.402 -61.442 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.301 -83.341 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.301 -83.341 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.738 -72.737 0.001 (0) O2 0.000e+00 0.000e+00 -72.738 -72.737 0.001 (0)
@ -2282,9 +2282,9 @@ N2(g) -3.24 5.723e-04 0.000e+00 5.424e-04 5.424e-04
Total CO2 (mol/kg) = 6.368e-03 Total CO2 (mol/kg) = 6.368e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.10 Pressure (atm) = 0.10
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 19 Iterations = 17
Total H = 1.110142e+02 Total H = 1.110142e+02
Total O = 5.552227e+01 Total O = 5.552227e+01
@ -2299,13 +2299,13 @@ N2(g) -3.24 5.723e-04 0.000e+00 5.424e-04 5.424e-04
C(-4) 1.221e-05 C(-4) 1.221e-05
CH4 1.221e-05 1.223e-05 -4.913 -4.913 0.001 (0) CH4 1.221e-05 1.223e-05 -4.913 -4.913 0.001 (0)
C(4) 6.368e-03 C(4) 6.368e-03
HCO3- 4.919e-03 4.509e-03 -2.308 -2.346 -0.038 24.33 HCO3- 4.919e-03 4.509e-03 -2.308 -2.346 -0.038 24.37
CO2 1.336e-03 1.339e-03 -2.874 -2.873 0.001 (0) CO2 1.336e-03 1.339e-03 -2.874 -2.873 0.001 (0)
CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0) CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0)
CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0) CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0)
CO3-2 2.269e-06 1.602e-06 -5.644 -5.795 -0.151 -3.62 CO3-2 2.269e-06 1.602e-06 -5.644 -5.795 -0.151 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.67 Ca+2 2.392e-03 1.687e-03 -2.621 -2.773 -0.152 -17.51
CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0) CaHCO3+ 1.059e-04 9.704e-05 -3.975 -4.013 -0.038 (0)
CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0) CaCO3 4.531e-06 4.539e-06 -5.344 -5.343 0.001 (0)
CaOH+ 2.319e-09 2.120e-09 -8.635 -8.674 -0.039 (0) CaOH+ 2.319e-09 2.120e-09 -8.635 -8.674 -0.039 (0)
@ -2319,7 +2319,7 @@ N(0) 6.279e-07
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.391 -61.431 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.391 -61.431 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.353 -83.393 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.353 -83.393 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.866 -72.865 0.001 (0) O2 0.000e+00 0.000e+00 -72.866 -72.865 0.001 (0)
@ -2395,10 +2395,10 @@ N2(g) -2.94 1.144e-03 0.000e+00 1.084e-03 1.084e-03
Total alkalinity (eq/kg) = 5.074e-03 Total alkalinity (eq/kg) = 5.074e-03
Total CO2 (mol/kg) = 6.666e-03 Total CO2 (mol/kg) = 6.666e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.15 Pressure (atm) = 0.13
Electrical balance (eq) = -1.079e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18 Iterations = 16
Total H = 1.110160e+02 Total H = 1.110160e+02
Total O = 5.552368e+01 Total O = 5.552368e+01
@ -2413,13 +2413,13 @@ N2(g) -2.94 1.144e-03 0.000e+00 1.084e-03 1.084e-03
C(-4) 2.441e-05 C(-4) 2.441e-05
CH4 2.441e-05 2.445e-05 -4.612 -4.612 0.001 (0) CH4 2.441e-05 2.445e-05 -4.612 -4.612 0.001 (0)
C(4) 6.666e-03 C(4) 6.666e-03
HCO3- 4.956e-03 4.542e-03 -2.305 -2.343 -0.038 24.33 HCO3- 4.956e-03 4.542e-03 -2.305 -2.343 -0.038 24.37
CO2 1.598e-03 1.601e-03 -2.796 -2.796 0.001 (0) CO2 1.598e-03 1.601e-03 -2.796 -2.796 0.001 (0)
CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0) CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0)
CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0) CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0)
CO3-2 1.927e-06 1.359e-06 -5.715 -5.867 -0.152 -3.62 CO3-2 1.927e-06 1.359e-06 -5.715 -5.867 -0.152 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.67 Ca+2 2.392e-03 1.686e-03 -2.621 -2.773 -0.152 -17.51
CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0) CaHCO3+ 1.066e-04 9.768e-05 -3.972 -4.010 -0.038 (0)
CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0) CaCO3 3.842e-06 3.848e-06 -5.415 -5.415 0.001 (0)
CaOH+ 1.953e-09 1.785e-09 -8.709 -8.748 -0.039 (0) CaOH+ 1.953e-09 1.785e-09 -8.709 -8.748 -0.039 (0)
@ -2433,7 +2433,7 @@ N(0) 1.255e-06
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.398 -61.439 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.398 -61.439 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.417 -83.457 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.417 -83.457 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.978 -72.977 0.001 (0) O2 0.000e+00 0.000e+00 -72.978 -72.977 0.001 (0)
@ -2509,10 +2509,10 @@ N2(g) -2.64 2.282e-03 0.000e+00 2.163e-03 2.163e-03
Total alkalinity (eq/kg) = 5.155e-03 Total alkalinity (eq/kg) = 5.155e-03
Total CO2 (mol/kg) = 7.271e-03 Total CO2 (mol/kg) = 7.271e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.18 Pressure (atm) = 0.17
Electrical balance (eq) = -1.080e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18 Iterations = 16
Total H = 1.110196e+02 Total H = 1.110196e+02
Total O = 5.552651e+01 Total O = 5.552651e+01
@ -2527,13 +2527,13 @@ N2(g) -2.64 2.282e-03 0.000e+00 2.163e-03 2.163e-03
C(-4) 4.881e-05 C(-4) 4.881e-05
CH4 4.881e-05 4.890e-05 -4.311 -4.311 0.001 (0) CH4 4.881e-05 4.890e-05 -4.311 -4.311 0.001 (0)
C(4) 7.271e-03 C(4) 7.271e-03
HCO3- 5.038e-03 4.615e-03 -2.298 -2.336 -0.038 24.33 HCO3- 5.038e-03 4.615e-03 -2.298 -2.336 -0.038 24.37
CO2 2.121e-03 2.125e-03 -2.673 -2.673 0.001 (0) CO2 2.121e-03 2.125e-03 -2.673 -2.673 0.001 (0)
CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0) CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0)
CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0) CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0)
CO3-2 1.501e-06 1.057e-06 -5.824 -5.976 -0.152 -3.62 CO3-2 1.501e-06 1.057e-06 -5.824 -5.976 -0.152 -3.46
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.67 Ca+2 2.391e-03 1.682e-03 -2.621 -2.774 -0.153 -17.51
CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0) CaHCO3+ 1.081e-04 9.905e-05 -3.966 -4.004 -0.038 (0)
CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0) CaCO3 2.982e-06 2.987e-06 -5.525 -5.525 0.001 (0)
CaOH+ 1.493e-09 1.364e-09 -8.826 -8.865 -0.039 (0) CaOH+ 1.493e-09 1.364e-09 -8.826 -8.865 -0.039 (0)
@ -2547,7 +2547,7 @@ N(0) 2.504e-06
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.431 -61.471 -0.040 (0) NO2- 0.000e+00 0.000e+00 -61.431 -61.471 -0.040 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.494 -83.534 -0.040 29.03 NO3- 0.000e+00 0.000e+00 -83.494 -83.534 -0.040 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.067 -73.066 0.001 (0) O2 0.000e+00 0.000e+00 -73.067 -73.066 0.001 (0)
@ -2623,10 +2623,10 @@ N2(g) -2.35 4.438e-03 0.000e+00 4.206e-03 4.206e-03
Total alkalinity (eq/kg) = 5.336e-03 Total alkalinity (eq/kg) = 5.336e-03
Total CO2 (mol/kg) = 8.450e-03 Total CO2 (mol/kg) = 8.450e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.29 Pressure (atm) = 0.27
Electrical balance (eq) = -1.081e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17 Iterations = 15
Total H = 1.110264e+02 Total H = 1.110264e+02
Total O = 5.553193e+01 Total O = 5.553193e+01
@ -2641,13 +2641,13 @@ N2(g) -2.35 4.438e-03 0.000e+00 4.206e-03 4.206e-03
C(-4) 9.531e-05 C(-4) 9.531e-05
CH4 9.531e-05 9.548e-05 -4.021 -4.020 0.001 (0) CH4 9.531e-05 9.548e-05 -4.021 -4.020 0.001 (0)
C(4) 8.450e-03 C(4) 8.450e-03
HCO3- 5.218e-03 4.776e-03 -2.282 -2.321 -0.038 24.33 HCO3- 5.218e-03 4.776e-03 -2.282 -2.321 -0.038 24.37
CO2 3.117e-03 3.123e-03 -2.506 -2.505 0.001 (0) CO2 3.117e-03 3.123e-03 -2.506 -2.505 0.001 (0)
CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0) CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0)
CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0) CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0)
CO3-2 1.098e-06 7.703e-07 -5.959 -6.113 -0.154 -3.62 CO3-2 1.098e-06 7.703e-07 -5.959 -6.113 -0.154 -3.45
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.388e-03 1.674e-03 -2.622 -2.776 -0.154 -17.67 Ca+2 2.388e-03 1.674e-03 -2.622 -2.776 -0.154 -17.50
CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0) CaHCO3+ 1.115e-04 1.020e-04 -3.953 -3.991 -0.038 (0)
CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0) CaCO3 2.163e-06 2.167e-06 -5.665 -5.664 0.001 (0)
CaOH+ 1.047e-09 9.555e-10 -8.980 -9.020 -0.040 (0) CaOH+ 1.047e-09 9.555e-10 -8.980 -9.020 -0.040 (0)
@ -2661,7 +2661,7 @@ N(0) 4.869e-06
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.485 -61.526 -0.041 (0) NO2- 0.000e+00 0.000e+00 -61.485 -61.526 -0.041 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.579 -83.620 -0.041 29.03 NO3- 0.000e+00 0.000e+00 -83.579 -83.620 -0.041 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.128 -73.128 0.001 (0) O2 0.000e+00 0.000e+00 -73.128 -73.128 0.001 (0)
@ -2738,9 +2738,9 @@ N2(g) -2.05 8.819e-03 0.000e+00 8.359e-03 8.359e-03
Total CO2 (mol/kg) = 1.093e-02 Total CO2 (mol/kg) = 1.093e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.42 Pressure (atm) = 0.42
Electrical balance (eq) = -1.157e-10 Electrical balance (eq) = -1.131e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17 Iterations = 15
Total H = 1.110406e+02 Total H = 1.110406e+02
Total O = 5.554313e+01 Total O = 5.554313e+01
@ -2755,13 +2755,13 @@ N2(g) -2.05 8.819e-03 0.000e+00 8.359e-03 8.359e-03
C(-4) 1.905e-04 C(-4) 1.905e-04
CH4 1.905e-04 1.909e-04 -3.720 -3.719 0.001 (0) CH4 1.905e-04 1.909e-04 -3.720 -3.719 0.001 (0)
C(4) 1.093e-02 C(4) 1.093e-02
HCO3- 5.651e-03 5.161e-03 -2.248 -2.287 -0.039 24.33 HCO3- 5.651e-03 5.161e-03 -2.248 -2.287 -0.039 24.37
CO2 5.157e-03 5.167e-03 -2.288 -2.287 0.001 (0) CO2 5.157e-03 5.167e-03 -2.288 -2.287 0.001 (0)
CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0) CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0)
CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0) CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0)
CO3-2 7.815e-07 5.437e-07 -6.107 -6.265 -0.158 -3.61 CO3-2 7.815e-07 5.437e-07 -6.107 -6.265 -0.158 -3.45
Ca 2.502e-03 Ca 2.502e-03
Ca+2 2.381e-03 1.655e-03 -2.623 -2.781 -0.158 -17.66 Ca+2 2.381e-03 1.655e-03 -2.623 -2.781 -0.158 -17.50
CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0) CaHCO3+ 1.193e-04 1.090e-04 -3.923 -3.963 -0.039 (0)
CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0) CaCO3 1.509e-06 1.512e-06 -5.821 -5.820 0.001 (0)
CaOH+ 6.775e-10 6.170e-10 -9.169 -9.210 -0.041 (0) CaOH+ 6.775e-10 6.170e-10 -9.169 -9.210 -0.041 (0)
@ -2775,7 +2775,7 @@ N(0) 9.675e-06
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.550 -61.592 -0.042 (0) NO2- 0.000e+00 0.000e+00 -61.550 -61.592 -0.042 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.665 -83.707 -0.042 29.03 NO3- 0.000e+00 0.000e+00 -83.665 -83.707 -0.042 29.07
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.170 -73.169 0.001 (0) O2 0.000e+00 0.000e+00 -73.170 -73.169 0.001 (0)
@ -2852,9 +2852,9 @@ N2(g) -1.76 1.753e-02 0.000e+00 1.661e-02 1.661e-02
Total CO2 (mol/kg) = 1.598e-02 Total CO2 (mol/kg) = 1.598e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.65 Pressure (atm) = 0.65
Electrical balance (eq) = -1.124e-10 Electrical balance (eq) = -1.079e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 18 Iterations = 16
Total H = 1.110691e+02 Total H = 1.110691e+02
Total O = 5.556564e+01 Total O = 5.556564e+01
@ -2870,12 +2870,12 @@ C(-4) 3.809e-04
CH4 3.809e-04 3.817e-04 -3.419 -3.418 0.001 (0) CH4 3.809e-04 3.817e-04 -3.419 -3.418 0.001 (0)
C(4) 1.598e-02 C(4) 1.598e-02
CO2 9.233e-03 9.252e-03 -2.035 -2.034 0.001 (0) CO2 9.233e-03 9.252e-03 -2.035 -2.034 0.001 (0)
HCO3- 6.614e-03 6.013e-03 -2.180 -2.221 -0.041 24.33 HCO3- 6.614e-03 6.013e-03 -2.180 -2.221 -0.041 24.38
CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0) CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0)
CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0) CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0)
CO3-2 6.031e-07 4.122e-07 -6.220 -6.385 -0.165 -3.60 CO3-2 6.031e-07 4.122e-07 -6.220 -6.385 -0.165 -3.43
Ca 2.501e-03 Ca 2.501e-03
Ca+2 2.364e-03 1.614e-03 -2.626 -2.792 -0.166 -17.65 Ca+2 2.364e-03 1.614e-03 -2.626 -2.792 -0.166 -17.48
CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0) CaHCO3+ 1.362e-04 1.239e-04 -3.866 -3.907 -0.041 (0)
CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0) CaCO3 1.116e-06 1.118e-06 -5.952 -5.952 0.001 (0)
CaOH+ 4.320e-10 3.915e-10 -9.365 -9.407 -0.043 (0) CaOH+ 4.320e-10 3.915e-10 -9.365 -9.407 -0.043 (0)
@ -2889,7 +2889,7 @@ N(0) 1.923e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.604 -61.648 -0.044 (0) NO2- 0.000e+00 0.000e+00 -61.604 -61.648 -0.044 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.730 -83.774 -0.044 29.03 NO3- 0.000e+00 0.000e+00 -83.730 -83.774 -0.044 29.08
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.194 -73.193 0.001 (0) O2 0.000e+00 0.000e+00 -73.194 -73.193 0.001 (0)
@ -2942,7 +2942,7 @@ Component log P P Initial Final Delta
CH4(g) -0.26 5.529e-01 1.371e-21 5.241e-01 5.241e-01 CH4(g) -0.26 5.529e-01 1.371e-21 5.241e-01 5.241e-01
CO2(g) -0.29 5.117e-01 2.997e-02 4.851e-01 4.551e-01 CO2(g) -0.29 5.117e-01 2.997e-02 4.851e-01 4.551e-01
H2O(g) -1.51 3.089e-02 2.929e-02 2.928e-02 -9.211e-06 H2O(g) -1.51 3.089e-02 2.929e-02 2.928e-02 -9.250e-06
N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02 N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2966,9 +2966,9 @@ N2(g) -1.46 3.493e-02 0.000e+00 3.311e-02 3.311e-02
Total CO2 (mol/kg) = 2.612e-02 Total CO2 (mol/kg) = 2.612e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.14 Pressure (atm) = 1.14
Electrical balance (eq) = -1.084e-10 Electrical balance (eq) = -1.081e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23 Iterations = 21
Total H = 1.111261e+02 Total H = 1.111261e+02
Total O = 5.561070e+01 Total O = 5.561070e+01
@ -2984,12 +2984,12 @@ C(-4) 7.616e-04
CH4 7.616e-04 7.635e-04 -3.118 -3.117 0.001 (0) CH4 7.616e-04 7.635e-04 -3.118 -3.117 0.001 (0)
C(4) 2.612e-02 C(4) 2.612e-02
CO2 1.738e-02 1.742e-02 -1.760 -1.759 0.001 (0) CO2 1.738e-02 1.742e-02 -1.760 -1.759 0.001 (0)
HCO3- 8.568e-03 7.727e-03 -2.067 -2.112 -0.045 24.34 HCO3- 8.568e-03 7.727e-03 -2.067 -2.112 -0.045 24.39
CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0) CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0)
CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0) CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0)
CO3-2 5.466e-07 3.616e-07 -6.262 -6.442 -0.179 -3.59 CO3-2 5.466e-07 3.616e-07 -6.262 -6.442 -0.179 -3.39
Ca 2.500e-03 Ca 2.500e-03
Ca+2 2.331e-03 1.541e-03 -2.633 -2.812 -0.180 -17.64 Ca+2 2.331e-03 1.541e-03 -2.633 -2.812 -0.180 -17.44
CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0) CaHCO3+ 1.684e-04 1.519e-04 -3.774 -3.818 -0.045 (0)
CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0) CaCO3 9.336e-07 9.359e-07 -6.030 -6.029 0.001 (0)
CaOH+ 2.838e-10 2.550e-10 -9.547 -9.594 -0.046 (0) CaOH+ 2.838e-10 2.550e-10 -9.547 -9.594 -0.046 (0)
@ -3003,7 +3003,7 @@ N(0) 3.830e-05
N(3) 0.000e+00 N(3) 0.000e+00
NO2- 0.000e+00 0.000e+00 -61.626 -61.674 -0.048 (0) NO2- 0.000e+00 0.000e+00 -61.626 -61.674 -0.048 (0)
N(5) 0.000e+00 N(5) 0.000e+00
NO3- 0.000e+00 0.000e+00 -83.759 -83.807 -0.048 29.04 NO3- 0.000e+00 0.000e+00 -83.759 -83.807 -0.048 29.09
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -73.207 -73.206 0.001 (0) O2 0.000e+00 0.000e+00 -73.207 -73.206 0.001 (0)

6
ex7.sel
View File

@ -1,9 +1,9 @@
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 -1.5000 -20.8396 -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 -1.5000 -20.8397 -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 -1.3544 -0.4403 -3.8960 -8.3808 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4403 -3.8960 -8.3808 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2454 -0.1393 -3.6435 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2454 -0.1393 -3.6435 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1598 -0.0002 -3.4911 -8.0863 1.1000e+00 1.3482e-04 2.9986e-03 8.4836e-06 1.2251e-04 3.9562e-08 0.0000e+00 2 react 3.0000e-03 -1.1598 -0.0002 -3.4911 -8.0863 1.1000e+00 1.3482e-04 2.9986e-03 8.4837e-06 1.2251e-04 3.9562e-08 0.0000e+00
2 react 4.0000e-03 -1.0937 -0.0052 -3.3105 -8.0227 1.1000e+00 7.1109e-04 1.5816e-02 5.2097e-05 6.3871e-04 3.1624e-07 0.0000e+00 2 react 4.0000e-03 -1.0937 -0.0052 -3.3105 -8.0227 1.1000e+00 7.1109e-04 1.5816e-02 5.2097e-05 6.3871e-04 3.1624e-07 0.0000e+00
2 react 8.0000e-03 -0.9117 -0.0244 -2.8894 -7.8876 1.1000e+00 3.1427e-03 6.9899e-02 3.5011e-04 2.7006e-03 3.6855e-06 0.0000e+00 2 react 8.0000e-03 -0.9117 -0.0244 -2.8894 -7.8876 1.1000e+00 3.1427e-03 6.9899e-02 3.5011e-04 2.7006e-03 3.6855e-06 0.0000e+00
2 react 1.6000e-02 -0.7187 -0.0582 -2.4625 -7.7592 1.1000e+00 8.5740e-03 1.9070e-01 1.4898e-03 6.8165e-03 2.6873e-05 0.0000e+00 2 react 1.6000e-02 -0.7187 -0.0582 -2.4625 -7.7592 1.1000e+00 8.5740e-03 1.9070e-01 1.4898e-03 6.8165e-03 2.6873e-05 0.0000e+00
@ -13,7 +13,7 @@
2 react 2.5000e-01 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+00 2.4517e-01 5.4531e+00 1.0182e-01 1.2946e-01 7.0001e-03 0.0000e+00 2 react 2.5000e-01 -0.3402 -0.2359 -1.5030 -7.4881 1.1000e+00 2.4517e-01 5.4531e+00 1.0182e-01 1.2946e-01 7.0001e-03 0.0000e+00
2 react 5.0000e-01 -0.3250 -0.2501 -1.4711 -7.4832 1.1000e+00 5.1067e-01 1.1358e+01 2.1963e-01 2.6101e-01 1.5690e-02 0.0000e+00 2 react 5.0000e-01 -0.3250 -0.2501 -1.4711 -7.4832 1.1000e+00 5.1067e-01 1.1358e+01 2.1963e-01 2.6101e-01 1.5690e-02 0.0000e+00
2 react 1.0000e+00 -0.3176 -0.2574 -1.4562 -7.4812 1.1000e+00 1.0428e+00 2.3193e+01 4.5619e-01 5.2412e-01 3.3161e-02 0.0000e+00 2 react 1.0000e+00 -0.3176 -0.2574 -1.4562 -7.4812 1.1000e+00 1.0428e+00 2.3193e+01 4.5619e-01 5.2412e-01 3.3161e-02 0.0000e+00
3 i_gas -99 -1.5000 -20.8396 -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 -1.5000 -20.8397 -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 -1.4934 -3.2570 -4.4500 -9.6620 6.3591e-02 6.0274e-02 2.3190e+01 3.0429e-02 5.2448e-04 3.3633e-05 0.0000e+00 3 react 1.0000e-03 -1.4934 -3.2570 -4.4500 -9.6620 6.3591e-02 6.0274e-02 2.3190e+01 3.0429e-02 5.2448e-04 3.3633e-05 0.0000e+00
3 react 2.0000e-03 -1.4870 -2.9559 -4.1477 -9.4003 6.4661e-02 6.1288e-02 2.3190e+01 3.0885e-02 1.0491e-03 6.7465e-05 0.0000e+00 3 react 2.0000e-03 -1.4870 -2.9559 -4.1477 -9.4003 6.4661e-02 6.1288e-02 2.3190e+01 3.0885e-02 1.0491e-03 6.7465e-05 0.0000e+00
3 react 3.0000e-03 -1.4806 -2.7798 -3.9709 -9.2483 6.5731e-02 6.2303e-02 2.3190e+01 3.1341e-02 1.5738e-03 1.0135e-04 0.0000e+00 3 react 3.0000e-03 -1.4806 -2.7798 -3.9709 -9.2483 6.5731e-02 6.2303e-02 2.3190e+01 3.1341e-02 1.5738e-03 1.0135e-04 0.0000e+00

324
ex8.out
View File

@ -208,9 +208,9 @@ Initial solution 2.
H(0) 1.384e-27 H(0) 1.384e-27
H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 (0) H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.14 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.981e-02 Na 9.981e-02
Na+ 9.981e-02 7.814e-02 -1.001 -1.107 -0.106 -1.06 Na+ 9.981e-02 7.814e-02 -1.001 -1.107 -0.106 -0.91
NaOH 5.028e-08 5.145e-08 -7.299 -7.289 0.010 (0) NaOH 5.028e-08 5.145e-08 -7.299 -7.289 0.010 (0)
O(0) 1.615e-38 O(0) 1.615e-38
O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 (0) O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 (0)
@ -348,7 +348,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.123e-04 Electrical balance (eq) = -1.123e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 16 Iterations = 15
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.580609e+01 Total O = 5.580609e+01
@ -363,16 +363,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 (0) H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.07
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0) NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0)
N(0) 1.543e-06 N(0) 1.543e-06
N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 (0) N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 (0)
N(3) 2.412e-13 N(3) 2.412e-13
NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 (0) NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.20
Na 9.987e-02 Na 9.987e-02
Na+ 9.987e-02 7.819e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.987e-02 7.819e-02 -1.001 -1.107 -0.106 -1.00
NaOH 5.032e-11 5.149e-11 -10.298 -10.288 0.010 (0) NaOH 5.032e-11 5.149e-11 -10.298 -10.288 0.010 (0)
O(0) 3.859e-06 O(0) 3.859e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 (0) O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 (0)
@ -482,7 +482,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -9.671e-05 Electrical balance (eq) = -9.671e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 15 Iterations = 20
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.580611e+01 Total O = 5.580611e+01
@ -497,19 +497,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 (0) H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.16
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 (0) NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 (0)
N(0) 1.111e-06 N(0) 1.111e-06
N2 5.554e-07 5.683e-07 -6.255 -6.245 0.010 (0) N2 5.555e-07 5.684e-07 -6.255 -6.245 0.010 (0)
N(3) 2.843e-13 N(3) 2.843e-13
NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 (0) NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.990e-02 Na 9.990e-02
Na+ 9.990e-02 7.821e-02 -1.000 -1.107 -0.106 -1.11 Na+ 9.990e-02 7.821e-02 -1.000 -1.107 -0.106 -0.91
NaOH 8.949e-11 9.158e-11 -10.048 -10.038 0.010 (0) NaOH 8.949e-11 9.158e-11 -10.048 -10.038 0.010 (0)
O(0) 2.777e-06 O(0) 2.777e-06
O2 1.388e-06 1.421e-06 -5.857 -5.847 0.010 (0) O2 1.388e-06 1.421e-06 -5.857 -5.848 0.010 (0)
Zn 9.910e-08 Zn 9.910e-08
Zn+2 9.909e-08 3.733e-08 -7.004 -7.428 -0.424 (0) Zn+2 9.909e-08 3.733e-08 -7.004 -7.428 -0.424 (0)
ZnOH+ 9.281e-12 7.254e-12 -11.032 -11.139 -0.107 (0) ZnOH+ 9.281e-12 7.254e-12 -11.032 -11.139 -0.107 (0)
@ -616,7 +616,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -8.217e-05 Electrical balance (eq) = -8.217e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 15 Iterations = 21
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580613e+01 Total O = 5.580613e+01
@ -631,16 +631,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 (0) H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0) NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0)
N(0) 7.994e-07 N(0) 7.994e-07
N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010 (0) N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010 (0)
N(3) 3.351e-13 N(3) 3.351e-13
NO2- 3.351e-13 2.526e-13 -12.475 -12.598 -0.123 (0) NO2- 3.351e-13 2.526e-13 -12.475 -12.598 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.991e-02 Na 9.991e-02
Na+ 9.991e-02 7.822e-02 -1.000 -1.107 -0.106 -1.11 Na+ 9.991e-02 7.822e-02 -1.000 -1.107 -0.106 -0.91
NaOH 1.592e-10 1.629e-10 -9.798 -9.788 0.010 (0) NaOH 1.592e-10 1.629e-10 -9.798 -9.788 0.010 (0)
O(0) 1.998e-06 O(0) 1.998e-06
O2 9.992e-07 1.023e-06 -6.000 -5.990 0.010 (0) O2 9.992e-07 1.023e-06 -6.000 -5.990 0.010 (0)
@ -750,7 +750,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -6.891e-05 Electrical balance (eq) = -6.891e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 15 Iterations = 21
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580615e+01 Total O = 5.580615e+01
@ -765,16 +765,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 (0) H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0) NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0)
N(0) 5.753e-07 N(0) 5.753e-07
N2 2.877e-07 2.944e-07 -6.541 -6.531 0.010 (0) N2 2.877e-07 2.944e-07 -6.541 -6.531 0.010 (0)
N(3) 3.950e-13 N(3) 3.950e-13
NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 (0) NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.993e-02 Na 9.993e-02
Na+ 9.993e-02 7.824e-02 -1.000 -1.107 -0.106 -1.11 Na+ 9.993e-02 7.824e-02 -1.000 -1.107 -0.106 -0.91
NaOH 2.831e-10 2.897e-10 -9.548 -9.538 0.010 (0) NaOH 2.831e-10 2.897e-10 -9.548 -9.538 0.010 (0)
O(0) 1.438e-06 O(0) 1.438e-06
O2 7.191e-07 7.359e-07 -6.143 -6.133 0.010 (0) O2 7.191e-07 7.359e-07 -6.143 -6.133 0.010 (0)
@ -884,7 +884,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -5.703e-05 Electrical balance (eq) = -5.703e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14 Iterations = 21
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580616e+01 Total O = 5.580616e+01
@ -899,19 +899,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 (0) H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0) NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0)
N(0) 4.140e-07 N(0) 4.141e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 (0) N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 (0)
N(3) 4.656e-13 N(3) 4.656e-13
NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 (0) NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.994e-02 Na 9.994e-02
Na+ 9.994e-02 7.824e-02 -1.000 -1.107 -0.106 -1.11 Na+ 9.994e-02 7.824e-02 -1.000 -1.107 -0.106 -0.91
NaOH 5.035e-10 5.152e-10 -9.298 -9.288 0.010 (0) NaOH 5.035e-10 5.152e-10 -9.298 -9.288 0.010 (0)
O(0) 1.035e-06 O(0) 1.035e-06
O2 5.176e-07 5.296e-07 -6.286 -6.276 0.010 (0) O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 (0)
Zn 8.452e-08 Zn 8.452e-08
Zn+2 8.448e-08 3.182e-08 -7.073 -7.497 -0.424 (0) Zn+2 8.448e-08 3.182e-08 -7.073 -7.497 -0.424 (0)
ZnOH+ 4.449e-11 3.477e-11 -10.352 -10.459 -0.107 (0) ZnOH+ 4.449e-11 3.477e-11 -10.352 -10.459 -0.107 (0)
@ -1018,7 +1018,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.650e-05 Electrical balance (eq) = -4.650e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 14 Iterations = 21
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580617e+01 Total O = 5.580617e+01
@ -1033,19 +1033,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 (0) H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0) NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0)
N(0) 2.980e-07 N(0) 2.980e-07
N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 (0) N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 (0)
N(3) 5.488e-13 N(3) 5.489e-13
NO2- 5.488e-13 4.137e-13 -12.261 -12.383 -0.123 (0) NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.995e-02 Na 9.995e-02
Na+ 9.995e-02 7.825e-02 -1.000 -1.106 -0.106 -1.11 Na+ 9.995e-02 7.825e-02 -1.000 -1.106 -0.106 -0.91
NaOH 8.954e-10 9.163e-10 -9.048 -9.038 0.010 (0) NaOH 8.954e-10 9.163e-10 -9.048 -9.038 0.010 (0)
O(0) 7.449e-07 O(0) 7.449e-07
O2 3.725e-07 3.811e-07 -6.429 -6.419 0.010 (0) O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 (0)
Zn 6.676e-08 Zn 6.676e-08
Zn+2 6.670e-08 2.512e-08 -7.176 -7.600 -0.424 (0) Zn+2 6.670e-08 2.512e-08 -7.176 -7.600 -0.424 (0)
ZnOH+ 6.247e-11 4.882e-11 -10.204 -10.311 -0.107 (0) ZnOH+ 6.247e-11 4.882e-11 -10.204 -10.311 -0.107 (0)
@ -1152,7 +1152,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -3.724e-05 Electrical balance (eq) = -3.724e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 14 Iterations = 21
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580618e+01 Total O = 5.580618e+01
@ -1167,19 +1167,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 (0) H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0) NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0)
N(0) 2.145e-07 N(0) 2.145e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 (0) N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 (0)
N(3) 6.470e-13 N(3) 6.470e-13
NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 (0) NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.996e-02 Na 9.996e-02
Na+ 9.996e-02 7.826e-02 -1.000 -1.106 -0.106 -1.11 Na+ 9.996e-02 7.826e-02 -1.000 -1.106 -0.106 -0.91
NaOH 1.592e-09 1.630e-09 -8.798 -8.788 0.010 (0) NaOH 1.592e-09 1.630e-09 -8.798 -8.788 0.010 (0)
O(0) 5.361e-07 O(0) 5.361e-07
O2 2.681e-07 2.743e-07 -6.572 -6.562 0.010 (0) O2 2.680e-07 2.743e-07 -6.572 -6.562 0.010 (0)
Zn 4.239e-08 Zn 4.239e-08
Zn+2 4.232e-08 1.594e-08 -7.373 -7.797 -0.424 (0) Zn+2 4.232e-08 1.594e-08 -7.373 -7.797 -0.424 (0)
ZnOH+ 7.049e-11 5.509e-11 -10.152 -10.259 -0.107 (0) ZnOH+ 7.049e-11 5.509e-11 -10.152 -10.259 -0.107 (0)
@ -1286,7 +1286,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.913e-05 Electrical balance (eq) = -2.913e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14 Iterations = 21
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580619e+01 Total O = 5.580619e+01
@ -1301,19 +1301,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 (0) H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.170 -54.297 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0) NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0)
N(0) 1.543e-07 N(0) 1.546e-07
N2 7.717e-08 7.897e-08 -7.113 -7.103 0.010 (0) N2 7.730e-08 7.910e-08 -7.112 -7.102 0.010 (0)
N(3) 7.626e-13 N(3) 7.629e-13
NO2- 7.626e-13 5.748e-13 -12.118 -12.240 -0.123 (0) NO2- 7.629e-13 5.750e-13 -12.118 -12.240 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.997e-02 Na 9.997e-02
Na+ 9.997e-02 7.827e-02 -1.000 -1.106 -0.106 -1.11 Na+ 9.997e-02 7.827e-02 -1.000 -1.106 -0.106 -0.91
NaOH 2.832e-09 2.898e-09 -8.548 -8.538 0.010 (0) NaOH 2.832e-09 2.898e-09 -8.548 -8.538 0.010 (0)
O(0) 3.858e-07 O(0) 3.856e-07
O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 (0) O2 1.928e-07 1.973e-07 -6.715 -6.705 0.010 (0)
Zn 2.112e-08 Zn 2.112e-08
Zn+2 2.105e-08 7.929e-09 -7.677 -8.101 -0.424 (0) Zn+2 2.105e-08 7.929e-09 -7.677 -8.101 -0.424 (0)
ZnOH+ 6.235e-11 4.872e-11 -10.205 -10.312 -0.107 (0) ZnOH+ 6.235e-11 4.872e-11 -10.205 -10.312 -0.107 (0)
@ -1420,7 +1420,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.203e-05 Electrical balance (eq) = -2.203e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14 Iterations = 10
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580619e+01 Total O = 5.580619e+01
@ -1435,16 +1435,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 (0) H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0) NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0)
N(0) 1.111e-07 N(0) 1.111e-07
N2 5.554e-08 5.683e-08 -7.255 -7.245 0.010 (0) N2 5.554e-08 5.683e-08 -7.255 -7.245 0.010 (0)
N(3) 8.990e-13 N(3) 8.990e-13
NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 (0) NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.998e-02 Na 9.998e-02
Na+ 9.998e-02 7.827e-02 -1.000 -1.106 -0.106 -1.11 Na+ 9.998e-02 7.827e-02 -1.000 -1.106 -0.106 -0.91
NaOH 5.037e-09 5.154e-09 -8.298 -8.288 0.010 (0) NaOH 5.037e-09 5.154e-09 -8.298 -8.288 0.010 (0)
O(0) 2.777e-07 O(0) 2.777e-07
O2 1.388e-07 1.421e-07 -6.857 -6.847 0.010 (0) O2 1.388e-07 1.421e-07 -6.857 -6.847 0.010 (0)
@ -1554,7 +1554,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.576e-05 Electrical balance (eq) = -1.576e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14 Iterations = 10
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580620e+01 Total O = 5.580620e+01
@ -1569,19 +1569,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 (0) H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.599 -54.726 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0) NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0)
N(0) 7.994e-08 N(0) 7.998e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 (0) N2 3.999e-08 4.092e-08 -7.398 -7.388 0.010 (0)
N(3) 1.060e-12 N(3) 1.060e-12
NO2- 1.060e-12 7.987e-13 -11.975 -12.098 -0.123 (0) NO2- 1.060e-12 7.988e-13 -11.975 -12.098 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.998e-02 Na 9.998e-02
Na+ 9.998e-02 7.828e-02 -1.000 -1.106 -0.106 -1.11 Na+ 9.998e-02 7.828e-02 -1.000 -1.106 -0.106 -0.91
NaOH 8.957e-09 9.166e-09 -8.048 -8.038 0.010 (0) NaOH 8.957e-09 9.166e-09 -8.048 -8.038 0.010 (0)
O(0) 1.998e-07 O(0) 1.998e-07
O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 (0) O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 (0)
Zn 3.336e-09 Zn 3.336e-09
Zn+2 3.300e-09 1.243e-09 -8.481 -8.906 -0.424 (0) Zn+2 3.300e-09 1.243e-09 -8.481 -8.906 -0.424 (0)
ZnOH+ 3.091e-11 2.415e-11 -10.510 -10.617 -0.107 (0) ZnOH+ 3.091e-11 2.415e-11 -10.510 -10.617 -0.107 (0)
@ -1688,7 +1688,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.014e-05 Electrical balance (eq) = -1.014e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 14 Iterations = 10
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580621e+01 Total O = 5.580621e+01
@ -1703,19 +1703,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 (0) H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0) NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0)
N(0) 5.753e-08 N(0) 5.754e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 (0) N2 2.877e-08 2.944e-08 -7.541 -7.531 0.010 (0)
N(3) 1.249e-12 N(3) 1.249e-12
NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123 (0) NO2- 1.249e-12 9.415e-13 -11.903 -12.026 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.999e-02 Na 9.999e-02
Na+ 9.999e-02 7.828e-02 -1.000 -1.106 -0.106 -1.11 Na+ 9.999e-02 7.828e-02 -1.000 -1.106 -0.106 -0.91
NaOH 1.593e-08 1.630e-08 -7.798 -7.788 0.010 (0) NaOH 1.593e-08 1.630e-08 -7.798 -7.788 0.010 (0)
O(0) 1.438e-07 O(0) 1.438e-07
O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010 (0) O2 7.191e-08 7.358e-08 -7.143 -7.133 0.010 (0)
Zn 1.216e-09 Zn 1.216e-09
Zn+2 1.190e-09 4.483e-10 -8.924 -9.348 -0.424 (0) Zn+2 1.190e-09 4.483e-10 -8.924 -9.348 -0.424 (0)
ZnOH+ 1.982e-11 1.549e-11 -10.703 -10.810 -0.107 (0) ZnOH+ 1.982e-11 1.549e-11 -10.703 -10.810 -0.107 (0)
@ -1822,7 +1822,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -4.965e-06 Electrical balance (eq) = -4.965e-06
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 11
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580621e+01 Total O = 5.580621e+01
@ -1837,16 +1837,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 (0) H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 (0) NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 (0)
N(0) 4.140e-08 N(0) 4.140e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 (0) N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 (0)
N(3) 1.472e-12 N(3) 1.472e-12
NO2- 1.472e-12 1.110e-12 -11.832 -11.955 -0.123 (0) NO2- 1.472e-12 1.110e-12 -11.832 -11.955 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 1.000e-01 Na 1.000e-01
Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -1.11 Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -0.91
NaOH 2.833e-08 2.899e-08 -7.548 -7.538 0.010 (0) NaOH 2.833e-08 2.899e-08 -7.548 -7.538 0.010 (0)
O(0) 1.035e-07 O(0) 1.035e-07
O2 5.175e-08 5.296e-08 -7.286 -7.276 0.010 (0) O2 5.175e-08 5.296e-08 -7.286 -7.276 0.010 (0)
@ -1956,7 +1956,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.788e-08 Electrical balance (eq) = -1.788e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 11
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580622e+01 Total O = 5.580622e+01
@ -1971,16 +1971,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 (0) H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0) NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0)
N(0) 2.980e-08 N(0) 2.980e-08
N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 (0) N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 (0)
N(3) 1.736e-12 N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 (0) NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 1.000e-01 Na 1.000e-01
Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -1.11 Na+ 1.000e-01 7.829e-02 -1.000 -1.106 -0.106 -0.91
NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010 (0) NaOH 5.038e-08 5.155e-08 -7.298 -7.288 0.010 (0)
O(0) 7.449e-08 O(0) 7.449e-08
O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 (0) O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 (0)
@ -2137,16 +2137,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 (0) H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.16
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0) NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0)
N(0) 1.543e-06 N(0) 1.544e-06
N2 7.717e-07 7.897e-07 -6.113 -6.103 0.010 (0) N2 7.719e-07 7.899e-07 -6.112 -6.102 0.010 (0)
N(3) 2.412e-13 N(3) 2.412e-13
NO2- 2.412e-13 1.818e-13 -12.618 -12.741 -0.123 (0) NO2- 2.412e-13 1.818e-13 -12.618 -12.740 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.967e-02 Na 9.967e-02
Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 -1.11 Na+ 9.967e-02 7.803e-02 -1.001 -1.108 -0.106 -0.91
NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010 (0) NaOH 5.021e-11 5.138e-11 -10.299 -10.289 0.010 (0)
O(0) 3.858e-06 O(0) 3.858e-06
O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 (0) O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 (0)
@ -2271,19 +2271,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 (0) H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.16
NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 (0) NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 (0)
N(0) 1.111e-06 N(0) 1.111e-06
N2 5.555e-07 5.684e-07 -6.255 -6.245 0.010 (0) N2 5.556e-07 5.685e-07 -6.255 -6.245 0.010 (0)
N(3) 2.843e-13 N(3) 2.843e-13
NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 (0) NO2- 2.843e-13 2.143e-13 -12.546 -12.669 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.970e-02 Na 9.970e-02
Na+ 9.970e-02 7.805e-02 -1.001 -1.108 -0.106 -1.11 Na+ 9.970e-02 7.805e-02 -1.001 -1.108 -0.106 -0.91
NaOH 8.931e-11 9.139e-11 -10.049 -10.039 0.010 (0) NaOH 8.931e-11 9.139e-11 -10.049 -10.039 0.010 (0)
O(0) 2.776e-06 O(0) 2.776e-06
O2 1.388e-06 1.421e-06 -5.858 -5.848 0.010 (0) O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 (0)
Zn 9.923e-05 Zn 9.923e-05
Zn+2 9.922e-05 3.736e-05 -4.003 -4.428 -0.424 (0) Zn+2 9.922e-05 3.736e-05 -4.003 -4.428 -0.424 (0)
ZnOH+ 9.291e-09 7.261e-09 -8.032 -8.139 -0.107 (0) ZnOH+ 9.291e-09 7.261e-09 -8.032 -8.139 -0.107 (0)
@ -2390,7 +2390,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -8.263e-05 Electrical balance (eq) = -8.263e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 21 Iterations = 22
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580613e+01 Total O = 5.580613e+01
@ -2405,19 +2405,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 (0) H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0) NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0)
N(0) 7.999e-07 N(0) 7.993e-07
N2 4.000e-07 4.093e-07 -6.398 -6.388 0.010 (0) N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010 (0)
N(3) 3.352e-13 N(3) 3.351e-13
NO2- 3.352e-13 2.526e-13 -12.475 -12.598 -0.123 (0) NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.972e-02 Na 9.972e-02
Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106 -1.11 Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106 -0.91
NaOH 1.588e-10 1.625e-10 -9.799 -9.789 0.010 (0) NaOH 1.588e-10 1.625e-10 -9.799 -9.789 0.010 (0)
O(0) 1.998e-06 O(0) 1.998e-06
O2 9.989e-07 1.022e-06 -6.000 -5.990 0.010 (0) O2 9.992e-07 1.022e-06 -6.000 -5.990 0.010 (0)
Zn 9.832e-05 Zn 9.832e-05
Zn+2 9.830e-05 3.702e-05 -4.007 -4.432 -0.424 (0) Zn+2 9.830e-05 3.702e-05 -4.007 -4.432 -0.424 (0)
ZnOH+ 1.637e-08 1.279e-08 -7.786 -7.893 -0.107 (0) ZnOH+ 1.637e-08 1.279e-08 -7.786 -7.893 -0.107 (0)
@ -2524,7 +2524,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -6.973e-05 Electrical balance (eq) = -6.973e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 23 Iterations = 22
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580615e+01 Total O = 5.580615e+01
@ -2539,16 +2539,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 (0) H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0) NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0)
N(0) 5.753e-07 N(0) 5.753e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 (0) N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 (0)
N(3) 3.950e-13 N(3) 3.950e-13
NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 (0) NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.973e-02 Na 9.973e-02
Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106 -0.91
NaOH 2.825e-10 2.891e-10 -9.549 -9.539 0.010 (0) NaOH 2.825e-10 2.891e-10 -9.549 -9.539 0.010 (0)
O(0) 1.438e-06 O(0) 1.438e-06
O2 7.191e-07 7.358e-07 -6.143 -6.133 0.010 (0) O2 7.191e-07 7.358e-07 -6.143 -6.133 0.010 (0)
@ -2673,16 +2673,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 (0) H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0) NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0)
N(0) 4.140e-07 N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 (0) N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 (0)
N(3) 4.656e-13 N(3) 4.656e-13
NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 (0) NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.975e-02 Na 9.975e-02
Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106 -0.91
NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 (0) NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010 (0)
O(0) 1.035e-06 O(0) 1.035e-06
O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 (0) O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010 (0)
@ -2807,16 +2807,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 (0) H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.742 -53.869 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0) NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0)
N(0) 2.980e-07 N(0) 2.980e-07
N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 (0) N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 (0)
N(3) 5.489e-13 N(3) 5.489e-13
NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123 (0) NO2- 5.489e-13 4.137e-13 -12.261 -12.383 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.976e-02 Na 9.976e-02
Na+ 9.976e-02 7.810e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.976e-02 7.810e-02 -1.001 -1.107 -0.106 -0.91
NaOH 8.936e-10 9.145e-10 -9.049 -9.039 0.010 (0) NaOH 8.936e-10 9.145e-10 -9.049 -9.039 0.010 (0)
O(0) 7.448e-07 O(0) 7.448e-07
O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 (0) O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 (0)
@ -2941,18 +2941,18 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 (0) H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -53.956 -54.083 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0) NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0)
N(0) 2.145e-07 N(0) 2.146e-07
N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 (0) N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 (0)
N(3) 6.470e-13 N(3) 6.471e-13
NO2- 6.470e-13 4.876e-13 -12.189 -12.312 -0.123 (0) NO2- 6.471e-13 4.877e-13 -12.189 -12.312 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.978e-02 Na 9.978e-02
Na+ 9.978e-02 7.811e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.978e-02 7.811e-02 -1.001 -1.107 -0.106 -0.91
NaOH 1.589e-09 1.626e-09 -8.799 -8.789 0.010 (0) NaOH 1.589e-09 1.626e-09 -8.799 -8.789 0.010 (0)
O(0) 5.360e-07 O(0) 5.359e-07
O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 (0) O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 (0)
Zn 9.074e-05 Zn 9.074e-05
Zn+2 9.058e-05 3.411e-05 -4.043 -4.467 -0.424 (0) Zn+2 9.058e-05 3.411e-05 -4.043 -4.467 -0.424 (0)
@ -3060,7 +3060,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -3.290e-05 Electrical balance (eq) = -3.290e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
Iterations = 22 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580621e+01 Total O = 5.580621e+01
@ -3075,19 +3075,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 (0) H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.297 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0) NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0)
N(0) 1.546e-07 N(0) 1.543e-07
N2 7.729e-08 7.909e-08 -7.112 -7.102 0.010 (0) N2 7.716e-08 7.896e-08 -7.113 -7.103 0.010 (0)
N(3) 7.629e-13 N(3) 7.626e-13
NO2- 7.629e-13 5.749e-13 -12.118 -12.240 -0.123 (0) NO2- 7.626e-13 5.748e-13 -12.118 -12.241 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.980e-02 Na 9.980e-02
Na+ 9.980e-02 7.813e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.980e-02 7.813e-02 -1.001 -1.107 -0.106 -0.91
NaOH 2.827e-09 2.893e-09 -8.549 -8.539 0.010 (0) NaOH 2.827e-09 2.893e-09 -8.549 -8.539 0.010 (0)
O(0) 3.856e-07 O(0) 3.858e-07
O2 1.928e-07 1.973e-07 -6.715 -6.705 0.010 (0) O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 (0)
Zn 8.483e-05 Zn 8.483e-05
Zn+2 8.457e-05 3.184e-05 -4.073 -4.497 -0.424 (0) Zn+2 8.457e-05 3.184e-05 -4.073 -4.497 -0.424 (0)
ZnOH+ 2.504e-07 1.957e-07 -6.601 -6.708 -0.107 (0) ZnOH+ 2.504e-07 1.957e-07 -6.601 -6.708 -0.107 (0)
@ -3194,7 +3194,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.821e-05 Electrical balance (eq) = -2.821e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23 Iterations = 24
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.580624e+01 Total O = 5.580624e+01
@ -3209,16 +3209,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 (0) H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0) NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0)
N(0) 1.111e-07 N(0) 1.111e-07
N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010 (0) N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010 (0)
N(3) 8.990e-13 N(3) 8.990e-13
NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 (0) NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.982e-02 Na 9.982e-02
Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106 -0.91
NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010 (0) NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010 (0)
O(0) 2.777e-07 O(0) 2.777e-07
O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010 (0) O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010 (0)
@ -3328,7 +3328,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.514e-05 Electrical balance (eq) = -2.514e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24 Iterations = 23
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.580627e+01 Total O = 5.580627e+01
@ -3343,19 +3343,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 (0) H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0) NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0)
N(0) 7.993e-08 N(0) 7.995e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 (0) N2 3.998e-08 4.091e-08 -7.398 -7.388 0.010 (0)
N(3) 1.060e-12 N(3) 1.060e-12
NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 (0) NO2- 1.060e-12 7.987e-13 -11.975 -12.098 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123 29.29
Na 9.985e-02 Na 9.985e-02
Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106 -0.91
NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 (0) NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010 (0)
O(0) 1.998e-07 O(0) 1.998e-07
O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010 (0) O2 9.991e-08 1.022e-07 -7.000 -6.990 0.010 (0)
Zn 6.245e-05 Zn 6.245e-05
Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 (0) Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424 (0)
ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 (0) ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107 (0)
@ -3462,7 +3462,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -2.290e-05 Electrical balance (eq) = -2.290e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 24 Iterations = 23
Total H = 1.110126e+02 Total H = 1.110126e+02
Total O = 5.580630e+01 Total O = 5.580630e+01
@ -3477,19 +3477,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 (0) H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0) NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0)
N(0) 5.753e-08 N(0) 5.763e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 (0) N2 2.881e-08 2.948e-08 -7.540 -7.530 0.010 (0)
N(3) 1.249e-12 N(3) 1.250e-12
NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123 (0) NO2- 1.250e-12 9.417e-13 -11.903 -12.026 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.988e-02 Na 9.988e-02
Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106 -1.11 Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106 -0.91
NaOH 1.591e-08 1.628e-08 -7.798 -7.788 0.010 (0) NaOH 1.591e-08 1.628e-08 -7.798 -7.788 0.010 (0)
O(0) 1.438e-07 O(0) 1.437e-07
O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010 (0) O2 7.186e-08 7.354e-08 -7.144 -7.134 0.010 (0)
Zn 4.942e-05 Zn 4.942e-05
Zn+2 4.839e-05 1.822e-05 -4.315 -4.739 -0.424 (0) Zn+2 4.839e-05 1.822e-05 -4.315 -4.739 -0.424 (0)
ZnOH+ 8.058e-07 6.297e-07 -6.094 -6.201 -0.107 (0) ZnOH+ 8.058e-07 6.297e-07 -6.094 -6.201 -0.107 (0)
@ -3505,7 +3505,7 @@ Zn 4.942e-05
H2(g) -39.47 -42.62 -3.15 H2 H2(g) -39.47 -42.62 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.27 -7.53 -3.26 N2 N2(g) -4.27 -7.53 -3.26 N2
NH3(g) -58.46 -56.69 1.77 NH3 NH3(g) -58.45 -56.68 1.77 NH3
O2(g) -4.24 -7.13 -2.89 O2 O2(g) -4.24 -7.13 -2.89 O2
Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2
@ -3611,19 +3611,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 (0) H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -55.024 -55.152 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 (0) NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 (0)
N(0) 4.168e-08 N(0) 4.174e-08
N2 2.084e-08 2.132e-08 -7.681 -7.671 0.010 (0) N2 2.087e-08 2.136e-08 -7.680 -7.670 0.010 (0)
N(3) 1.474e-12 N(3) 1.475e-12
NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 (0) NO2- 1.475e-12 1.112e-12 -11.831 -11.954 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.991e-02 Na 9.991e-02
Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 -1.11 Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106 -0.91
NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 (0) NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010 (0)
O(0) 1.032e-07 O(0) 1.032e-07
O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 (0) O2 5.159e-08 5.279e-08 -7.287 -7.277 0.010 (0)
Zn 3.750e-05 Zn 3.750e-05
Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 (0) Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424 (0)
ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 (0) ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107 (0)
@ -3640,7 +3640,7 @@ Zn 3.750e-05
H2O(g) -1.51 -0.00 1.51 H2O H2O(g) -1.51 -0.00 1.51 H2O
N2(g) -4.41 -7.67 -3.26 N2 N2(g) -4.41 -7.67 -3.26 N2
NH3(g) -58.42 -56.65 1.77 NH3 NH3(g) -58.42 -56.65 1.77 NH3
O2(g) -4.38 -7.28 -2.89 O2 O2(g) -4.39 -7.28 -2.89 O2
Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2
@ -3730,7 +3730,7 @@ Hfo_w
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = -1.856e-05 Electrical balance (eq) = -1.856e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 26 Iterations = 25
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.580635e+01 Total O = 5.580635e+01
@ -3745,16 +3745,16 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 (0) H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 (0)
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 17.96 NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128 18.16
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0) NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0)
N(0) 2.980e-08 N(0) 2.980e-08
N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 (0) N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 (0)
N(3) 1.736e-12 N(3) 1.736e-12
NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 (0) NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 (0)
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.09 NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123 29.29
Na 9.993e-02 Na 9.993e-02
Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 -1.11 Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106 -0.91
NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010 (0) NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010 (0)
O(0) 7.449e-08 O(0) 7.449e-08
O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 (0) O2 3.725e-08 3.811e-08 -7.429 -7.419 0.010 (0)

12
ex8.sel
View File

@ -6,22 +6,22 @@
9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19766e-06 0.0999713 0.999999 -5.70276e-05 -0.028522 8.4476e-08 6.2406e-10 1.4855e-08 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19766e-06 0.0999713 0.999999 -5.70276e-05 -0.028522 8.4476e-08 6.2406e-10 1.4855e-08
10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.56922e-07 0.0999766 0.999999 -4.64966e-05 -0.0232538 6.6695e-08 1.3446e-09 3.1897e-08 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.56922e-07 0.0999766 0.999999 -4.64966e-05 -0.0232538 6.6695e-08 1.3446e-09 3.1897e-08
11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.39973e-07 0.0999813 0.999999 -3.72384e-05 -0.0186227 4.2322e-08 2.3406e-09 5.5265e-08 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.39973e-07 0.0999813 0.999999 -3.72384e-05 -0.0186227 4.2322e-08 2.3406e-09 5.5265e-08
12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.38865e-07 0.0999854 0.999999 -2.91306e-05 -0.0145674 2.1052e-08 3.2179e-09 7.5665e-08 12 react 1 -99 0 1 6.75 13.0945 -99 25.000 -1.38865e-07 0.0999854 0.999999 -2.91306e-05 -0.0145674 2.1052e-08 3.2179e-09 7.5665e-08
13 react 1 -99 0 1 7 12.8089 -99 25.000 1.49123e-08 0.0999891 1 -2.20259e-05 -0.0110142 8.7494e-09 3.7289e-09 8.7472e-08 13 react 1 -99 0 1 7 12.8089 -99 25.000 1.49123e-08 0.0999891 1 -2.20259e-05 -0.0110142 8.7494e-09 3.7289e-09 8.7472e-08
14 react 1 -99 0 1 7.25 12.5232 -99 25.000 1.73752e-07 0.0999923 1 -1.57575e-05 -0.00787937 3.3000e-09 3.9564e-09 9.2708e-08 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.73752e-07 0.0999923 1 -1.57575e-05 -0.00787937 3.3000e-09 3.9564e-09 9.2708e-08
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.91767e-07 0.0999953 1 -1.01388e-05 -0.00506966 1.1903e-09 4.0447e-09 9.4740e-08 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.91767e-07 0.0999953 1 -1.01389e-05 -0.00506967 1.1903e-09 4.0447e-09 9.4740e-08
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.43222e-07 0.0999982 1 -4.96513e-06 -0.00248261 4.2114e-10 4.0771e-09 9.5483e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.43222e-07 0.0999982 1 -4.96513e-06 -0.00248261 4.2114e-10 4.0771e-09 9.5483e-08
17 react 1 -99 0 1 8 11.666 -99 25.000 1.34783e-06 0.100001 1 -1.78819e-08 -8.94083e-06 1.4799e-10 4.0887e-09 9.5749e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.34783e-06 0.100001 1 -1.78819e-08 -8.94083e-06 1.4799e-10 4.0887e-09 9.5749e-08
20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21069e-05 0.100042 0.999998 -0.000112395 -0.0562298 9.9686e-05 1.3187e-08 2.9620e-07 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21069e-05 0.100042 0.999998 -0.000112395 -0.0562298 9.9686e-05 1.3187e-08 2.9620e-07
21 react 2 -99 0 1 5.25 14.8089 -99 25.000 -6.8002e-06 0.10005 0.999998 -9.69284e-05 -0.0484882 9.9220e-05 3.6081e-08 7.3494e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.8002e-06 0.10005 0.999998 -9.69284e-05 -0.0484882 9.9220e-05 3.6081e-08 7.3494e-07
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80989e-06 0.100056 0.999998 -8.26283e-05 -0.0413315 9.8300e-05 9.7297e-08 1.5866e-06 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.80989e-06 0.100056 0.999998 -8.26283e-05 -0.0413315 9.8300e-05 9.7297e-08 1.5866e-06
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1175e-06 0.100062 0.999999 -6.97307e-05 -0.0348777 9.6947e-05 2.5891e-07 2.7658e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1175e-06 0.100062 0.999999 -6.97307e-05 -0.0348777 9.6947e-05 2.5891e-07 2.7658e-06
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14663e-06 0.100066 0.999999 -5.82349e-05 -0.029126 9.5437e-05 6.8302e-07 3.8297e-06 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14663e-06 0.100066 0.999999 -5.82349e-05 -0.029126 9.5437e-05 6.8302e-07 3.8297e-06
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.666e-07 0.100069 0.999999 -4.81332e-05 -0.0240725 9.3651e-05 1.7815e-06 4.4782e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.666e-07 0.100069 0.999999 -4.81332e-05 -0.0240725 9.3651e-05 1.7815e-06 4.4782e-06
26 react 2 -99 0 1 6.5 13.3803 -99 25.000 -1.80895e-07 0.100071 1 -3.9588e-05 -0.019798 9.0584e-05 4.4798e-06 4.7815e-06 26 react 2 -99 0 1 6.5 13.3803 -99 25.000 -1.80895e-07 0.100071 1 -3.9588e-05 -0.019798 9.0584e-05 4.4798e-06 4.7815e-06
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.36074e-07 0.100068 1 -3.28951e-05 -0.0164503 8.4566e-05 1.0266e-05 4.9051e-06 27 react 2 -99 0 1 6.75 13.0946 -99 25.000 1.36074e-07 0.100068 1 -3.28951e-05 -0.0164503 8.4566e-05 1.0266e-05 4.9051e-06
28 react 2 -99 0 1 7 12.8089 -99 25.000 4.76212e-07 0.10006 1 -2.82078e-05 -0.0141059 7.4581e-05 2.0039e-05 4.9534e-06 28 react 2 -99 0 1 7 12.8089 -99 25.000 4.76212e-07 0.10006 1 -2.82078e-05 -0.0141059 7.4581e-05 2.0039e-05 4.9534e-06
29 react 2 -99 0 1 7.25 12.5232 -99 25.000 9.32114e-07 0.100049 1 -2.51381e-05 -0.0125706 6.1786e-05 3.2572e-05 4.9732e-06 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.32114e-07 0.100049 1 -2.51381e-05 -0.0125706 6.1786e-05 3.2572e-05 4.9732e-06
30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.64293e-06 0.100037 1 -2.28968e-05 -0.0114497 4.8388e-05 4.5601e-05 4.9823e-06 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.64293e-06 0.100037 1 -2.28968e-05 -0.0114497 4.8388e-05 4.5601e-05 4.9823e-06
31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.85258e-06 0.100026 1 -2.08203e-05 -0.0104111 3.5918e-05 5.7508e-05 4.9871e-06 31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.85258e-06 0.100026 1 -2.08203e-05 -0.0104111 3.5918e-05 5.7508e-05 4.9871e-06
32 react 2 -99 0 1 8 11.666 -99 25.000 4.98504e-06 0.100017 1 -1.85571e-05 -0.00927929 2.5127e-05 6.7404e-05 4.9897e-06 32 react 2 -99 0 1 8 11.666 -99 25.000 4.98504e-06 0.100017 1 -1.85571e-05 -0.00927929 2.5127e-05 6.7404e-05 4.9897e-06

110
ex9.out
View File

@ -276,9 +276,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 8.785e-16 Electrical balance (eq) = -6.782e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 208 Iterations = 248
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550676e+01 Total O = 5.550676e+01
@ -291,7 +291,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07
OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 (0) OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 (0) Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 (0)
Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 (0) Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 (0)
Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 (0) Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 (0)
@ -314,7 +314,7 @@ Fe_tri 1.058e-06
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001 (0) NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -374,9 +374,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 8.723e-16 Electrical balance (eq) = -6.258e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550676e+01 Total O = 5.550676e+01
@ -389,7 +389,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 (0) OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 (0) Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 (0)
Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 (0) Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 (0)
Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 (0) Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 (0)
@ -412,7 +412,7 @@ Fe_tri 1.794e-06
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001 (0) NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -472,9 +472,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 9.654e-16 Electrical balance (eq) = -5.893e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 67 Iterations = 95
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -487,7 +487,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07
OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 (0) OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 (0) Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 (0)
Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 (0) Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 (0)
Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 (0) Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 (0)
@ -510,7 +510,7 @@ Fe_tri 3.408e-06
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001 (0) NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -570,9 +570,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.899e-15 Electrical balance (eq) = -3.928e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -585,7 +585,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07
OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 (0) OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 (0) Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 (0)
Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 (0) Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 (0)
Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 (0) Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 (0)
@ -608,7 +608,7 @@ Fe_tri 5.361e-06
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001 (0) NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -668,9 +668,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.900e-15 Electrical balance (eq) = -3.210e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -683,7 +683,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07
OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 (0) OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 (0) Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 (0)
Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 (0) Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 (0)
Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 (0) Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 (0)
@ -706,7 +706,7 @@ Fe_tri 7.236e-06
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 -1.12
NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001 (0) NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -766,9 +766,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.905e-15 Electrical balance (eq) = -4.452e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -781,7 +781,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07
OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 (0) OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 (0) Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 (0)
Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 (0) Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 (0)
Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 (0) Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 (0)
@ -804,7 +804,7 @@ Fe_tri 9.642e-06
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001 (0) NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -864,9 +864,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.902e-15 Electrical balance (eq) = -4.193e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -879,7 +879,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07
OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 (0) OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 (0) Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 (0)
Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 (0) Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 (0)
Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 (0) Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 (0)
@ -902,7 +902,7 @@ Fe_tri 1.210e-05
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001 (0) NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -962,9 +962,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 6.895e-15 Electrical balance (eq) = -4.316e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -977,7 +977,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07
OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 (0) OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 (0)
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 (0) Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 (0)
Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 (0) Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 (0)
Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 (0) Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 (0)
@ -1000,7 +1000,7 @@ Fe_tri 1.519e-05
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001 (0) NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -1060,9 +1060,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 5.285e-14 Electrical balance (eq) = -4.235e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -1075,7 +1075,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07
OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 (0) OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 (0) Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 (0)
Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 (0) Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 (0)
Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 (0) Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 (0)
@ -1098,7 +1098,7 @@ Fe_tri 1.735e-05
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001 (0) NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -1158,9 +1158,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 5.595e-14 Electrical balance (eq) = -5.088e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -1173,7 +1173,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07
OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 (0) OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 (0) Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 (0)
Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 (0) Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 (0)
Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 (0) Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 (0)
@ -1196,7 +1196,7 @@ Fe_tri 1.906e-05
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001 (0) NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)
@ -1256,9 +1256,9 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07
Total carbon (mol/kg) = 0.000e+00 Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 5.638e-14 Electrical balance (eq) = -5.776e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 40
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550677e+01 Total O = 5.550677e+01
@ -1271,7 +1271,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07
OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 (0) OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 (0)
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07
Cl 1.020e-02 Cl 1.020e-02
Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.87 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 17.91
Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 (0) Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 (0)
Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 (0) Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 (0)
Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 (0) Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 (0)
@ -1294,7 +1294,7 @@ Fe_tri 2.050e-05
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0) H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 (0)
Na 1.000e-02 Na 1.000e-02
Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.16 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 -1.12
NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001 (0) NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001 (0)
O(0) 5.466e-04 O(0) 5.466e-04
O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0) O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 (0)