library(geosalz.phreeqc)
file_samples <- geosalz.phreeqc::package_file("phreeqc-input.csv")
samples <- read.csv2(file_samples, check.names = FALSE)
knitr::kable(samples)| solution | units | temp | pH | Fe(2) | Mn | C(4) | Ca | Mg | Na | K | N(-3) | N(3) | N(5) | Cl | S(6) | Br | P | B |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 30a9e918 | ppm | 12.5 | 7.79 | 0.98 | 0.37 | 177.00 | 101.00 | 7.26 | 16.30 | 1.32 | 0.10 | <0.010 | <0.050 | 35.00 | 120.00 | 0.06 | 0.17 | 0.01 |
| 1a0885dd | ppm | 11.5 | 7.73 | 3.40 | 0.24 | 370.00 | 99.10 | 13.80 | 284.00 | 4.03 | 1.00 | <0.010 | <0.050 | 490.00 | 25.00 | 0.42 | 0.26 | 0.14 |
| 7a50a2a2 | ppm | - | 6.86 | 4.30 | 0.56 | 196.00 | 85.30 | 14.50 | 35.50 | 1.90 | 5.70 | <0.010 | <0.050 | 45.00 | 150.00 | 0.12 | 0.37 | 0.10 |
| 603d9e1f | ppm | 13.6 | 7.44 | 14.00 | 0.58 | 262.00 | 290.00 | 45.70 | 986.00 | 7.61 | 2.50 | <0.010 | <0.050 | 2,200.00 | 11.00 | 1.40 | 0.20 | 0.06 |
| 3e5e5b83 | ppm | 10.8 | 7.98 | 0.09 | 0.01 | 223.00 | 7.88 | 12.80 | 77.00 | 5.93 | 0.18 | 0.03 | <0.050 | 51.00 | <6.0 | <0.050 | 0.02 | 0.22 |
| a03ace20 | ppm | 11.4 | 8.82 | 3.10 | 0.16 | n. a. | 97.80 | 10.50 | 15.80 | 2.39 | 3.30 | <0.010 | <0.050 | 13.00 | 17.00 | <0.050 | 0.03 | 0.06 |
| e127a3ca | ppm | 10.7 | 7.59 | 2.80 | 0.73 | 287.00 | 53.90 | 7.68 | 192.00 | 2.12 | 4.40 | <0.010 | <0.050 | 290.00 | 6.10 | 0.18 | 0.48 | 0.06 |
samples_tidy <- geosalz.phreeqc::tidy_samples(samples) %>%
geosalz.phreeqc::convert_to_numeric_lab_values()
samples_tidy
#> # A tibble: 117 × 7
#> solution_id solution units parameter value outOfLimit numericValue
#> <int> <chr> <chr> <chr> <chr> <chr> <dbl>
#> 1 1 30a9e918 ppm temp 12.5 "" 12.5
#> 2 1 30a9e918 ppm pH 7.79 "" 7.79
#> 3 1 30a9e918 ppm Fe(2) 0.98 "" 0.98
#> 4 1 30a9e918 ppm Mn 0.37 "" 0.37
#> 5 1 30a9e918 ppm C(4) 177.00 "" 177
#> 6 1 30a9e918 ppm Ca 101.00 "" 101
#> 7 1 30a9e918 ppm Mg 7.26 "" 7.26
#> 8 1 30a9e918 ppm Na 16.30 "" 16.3
#> 9 1 30a9e918 ppm K 1.32 "" 1.32
#> 10 1 30a9e918 ppm N(-3) 0.10 "" 0.1
#> # ℹ 107 more rowsContent of solutions_input is shown below:
TITLE Test Dataset
SOLUTION 1 30a9e918
units ppm
temp 12.500000
pH 7.790000
Fe(2) 0.980000
Mn 0.370000
C(4) 177.000000
Ca 101.000000
Mg 7.260000
Na 16.300000
K 1.320000
N(-3) 0.100000
N(3) 0.005000
N(5) 0.025000
Cl 35.000000
S(6) 120.000000
Br 0.060000
P 0.170000
B 0.010000
SOLUTION 2 1a0885dd
units ppm
temp 11.500000
pH 7.730000
Fe(2) 3.400000
Mn 0.240000
C(4) 370.000000
Ca 99.100000
Mg 13.800000
Na 284.000000
K 4.030000
N(-3) 1.000000
N(3) 0.005000
N(5) 0.025000
Cl 490.000000
S(6) 25.000000
Br 0.420000
P 0.260000
B 0.140000
SOLUTION 3 7a50a2a2
units ppm
pH 6.860000
Fe(2) 4.300000
Mn 0.560000
C(4) 196.000000
Ca 85.300000
Mg 14.500000
Na 35.500000
K 1.900000
N(-3) 5.700000
N(3) 0.005000
N(5) 0.025000
Cl 45.000000
S(6) 150.000000
Br 0.120000
P 0.370000
B 0.100000
SOLUTION 4 603d9e1f
units ppm
temp 13.600000
pH 7.440000
Fe(2) 14.000000
Mn 0.580000
C(4) 262.000000
Ca 290.000000
Mg 45.700000
Na 986.000000
K 7.610000
N(-3) 2.500000
N(3) 0.005000
N(5) 0.025000
Cl 2200.000000
S(6) 11.000000
Br 1.400000
P 0.200000
B 0.060000
SOLUTION 5 3e5e5b83
units ppm
temp 10.800000
pH 7.980000
Fe(2) 0.090000
Mn 0.010000
C(4) 223.000000
Ca 7.880000
Mg 12.800000
Na 77.000000
K 5.930000
N(-3) 0.180000
N(3) 0.030000
N(5) 0.025000
Cl 51.000000
S(6) 3.000000
Br 0.025000
P 0.020000
B 0.220000
SOLUTION 6 a03ace20
units ppm
temp 11.400000
pH 8.820000
Fe(2) 3.100000
Mn 0.160000
Ca 97.800000
Mg 10.500000
Na 15.800000
K 2.390000
N(-3) 3.300000
N(3) 0.005000
N(5) 0.025000
Cl 13.000000
S(6) 17.000000
Br 0.025000
P 0.030000
B 0.060000
SOLUTION 7 e127a3ca
units ppm
temp 10.700000
pH 7.590000
Fe(2) 2.800000
Mn 0.730000
C(4) 287.000000
Ca 53.900000
Mg 7.680000
Na 192.000000
K 2.120000
N(-3) 4.400000
N(3) 0.005000
N(5) 0.025000
Cl 290.000000
S(6) 6.100000
Br 0.180000
P 0.480000
B 0.060000
END
### Load PHREEQC database "phreeqc.dat"
phreeqc::phrLoadDatabaseString(phreeqc::phreeqc.dat)
### Capture PHREEQC output normally sent to output file into a buffer
phreeqc::phrSetOutputStringsOn(TRUE)
## Run PHREEQC with "solutions_input"
phreeqc::phrRunString(input = solutions_input)
### Retrieves the phreeqc output as a character vector
phreeqc_output <- phreeqc::phrGetOutputStrings()
writeLines(phreeqc_output, "phreeqc_output.txt")Here is the content of phreeqc_output
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Test Dataset
SOLUTION 1 30a9e918
units ppm
temp 12.500000
pH 7.790000
Fe(2) 0.980000
Mn 0.370000
C(4) 177.000000
Ca 101.000000
Mg 7.260000
Na 16.300000
K 1.320000
N(-3) 0.100000
N(3) 0.005000
N(5) 0.025000
Cl 35.000000
S(6) 120.000000
Br 0.060000
P 0.170000
B 0.010000
SOLUTION 2 1a0885dd
units ppm
temp 11.500000
pH 7.730000
Fe(2) 3.400000
Mn 0.240000
C(4) 370.000000
Ca 99.100000
Mg 13.800000
Na 284.000000
K 4.030000
N(-3) 1.000000
N(3) 0.005000
N(5) 0.025000
Cl 490.000000
S(6) 25.000000
Br 0.420000
P 0.260000
B 0.140000
SOLUTION 3 7a50a2a2
units ppm
pH 6.860000
Fe(2) 4.300000
Mn 0.560000
C(4) 196.000000
Ca 85.300000
Mg 14.500000
Na 35.500000
K 1.900000
N(-3) 5.700000
N(3) 0.005000
N(5) 0.025000
Cl 45.000000
S(6) 150.000000
Br 0.120000
P 0.370000
B 0.100000
SOLUTION 4 603d9e1f
units ppm
temp 13.600000
pH 7.440000
Fe(2) 14.000000
Mn 0.580000
C(4) 262.000000
Ca 290.000000
Mg 45.700000
Na 986.000000
K 7.610000
N(-3) 2.500000
N(3) 0.005000
N(5) 0.025000
Cl 2200.000000
S(6) 11.000000
Br 1.400000
P 0.200000
B 0.060000
SOLUTION 5 3e5e5b83
units ppm
temp 10.800000
pH 7.980000
Fe(2) 0.090000
Mn 0.010000
C(4) 223.000000
Ca 7.880000
Mg 12.800000
Na 77.000000
K 5.930000
N(-3) 0.180000
N(3) 0.030000
N(5) 0.025000
Cl 51.000000
S(6) 3.000000
Br 0.025000
P 0.020000
B 0.220000
SOLUTION 6 a03ace20
units ppm
temp 11.400000
pH 8.820000
Fe(2) 3.100000
Mn 0.160000
Ca 97.800000
Mg 10.500000
Na 15.800000
K 2.390000
N(-3) 3.300000
N(3) 0.005000
N(5) 0.025000
Cl 13.000000
S(6) 17.000000
Br 0.025000
P 0.030000
B 0.060000
SOLUTION 7 e127a3ca
units ppm
temp 10.700000
pH 7.590000
Fe(2) 2.800000
Mn 0.730000
C(4) 287.000000
Ca 53.900000
Mg 7.680000
Na 192.000000
K 2.120000
N(-3) 4.400000
N(3) 0.005000
N(5) 0.025000
Cl 290.000000
S(6) 6.100000
Br 0.180000
P 0.480000
B 0.060000
END
-----
TITLE
-----
Test Dataset
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. 30a9e918
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 9.255e-07 9.255e-07
Br 7.512e-07 7.512e-07
C(4) 2.902e-03 2.902e-03
Ca 2.521e-03 2.521e-03
Cl 9.877e-04 9.877e-04
Fe(2) 1.756e-05 1.756e-05
K 3.377e-05 3.377e-05
Mg 2.988e-04 2.988e-04
Mn 6.738e-06 6.738e-06
N(-3) 7.143e-06 7.143e-06
N(3) 3.571e-07 3.571e-07
N(5) 1.786e-06 1.786e-06
Na 7.093e-04 7.093e-04
P 5.491e-06 5.491e-06
S(6) 1.250e-03 1.250e-03
----------------------------Description of solution----------------------------
pH = 7.790
pe = 4.000
Specific Conductance (uS/cm, 12oC) = 490
Density (g/cm3) = 0.99984
Volume (L) = 1.00062
Viscosity (mPa s) = 1.22185
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.561e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.819e-03
Total CO2 (mol/kg) = 2.902e-03
Temperature (oC) = 12.50
Electrical balance (eq) = 1.240e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.05
Iterations = 9
Total H = 1.110152e+02
Total O = 5.551984e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.2485 0.2975
N(-3)/N(5) 5.8230 0.3300
N(3)/N(5) 7.5463 0.4277
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.499e-07 2.258e-07 -6.602 -6.646 -0.044 -4.74
H+ 1.770e-08 1.622e-08 -7.752 -7.790 -0.038 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.03
B 9.255e-07
H3BO3 8.977e-07 8.997e-07 -6.047 -6.046 0.001 38.09
H2BO3- 2.778e-08 2.516e-08 -7.556 -7.599 -0.043 (0)
Br 7.512e-07
Br- 7.512e-07 6.779e-07 -6.124 -6.169 -0.045 23.85
C(4) 2.902e-03
HCO3- 2.749e-03 2.497e-03 -2.561 -2.603 -0.042 23.30
CO2 1.114e-04 1.116e-04 -3.953 -3.952 0.001 33.80
CaCO3 1.179e-05 1.182e-05 -4.928 -4.927 0.001 -14.64
CaHCO3+ 9.388e-06 8.542e-06 -5.027 -5.068 -0.041 122.10
CO3-2 7.886e-06 5.372e-06 -5.103 -5.270 -0.167 -5.48
MgHCO3+ 5.693e-06 5.153e-06 -5.245 -5.288 -0.043 5.07
FeHCO3+ 2.446e-06 2.215e-06 -5.612 -5.655 -0.043 (0)
MnCO3 1.285e-06 1.288e-06 -5.891 -5.890 0.001 (0)
FeCO3 1.140e-06 1.143e-06 -5.943 -5.942 0.001 (0)
NaHCO3 9.506e-07 9.548e-07 -6.022 -6.020 0.002 31.84
MgCO3 7.737e-07 7.754e-07 -6.111 -6.110 0.001 -17.07
MnHCO3+ 7.403e-07 6.719e-07 -6.131 -6.173 -0.042 (0)
KHCO3 2.725e-08 2.725e-08 -7.565 -7.565 0.000 40.93
(CO2)2 1.463e-10 1.466e-10 -9.835 -9.834 0.001 67.60
Ca 2.521e-03
Ca+2 2.320e-03 1.579e-03 -2.635 -2.802 -0.167 -18.18
CaSO4 1.787e-04 1.791e-04 -3.748 -3.747 0.001 6.93
CaCO3 1.179e-05 1.182e-05 -4.928 -4.927 0.001 -14.64
CaHCO3+ 9.388e-06 8.542e-06 -5.027 -5.068 -0.041 122.10
CaHPO4 1.370e-06 1.373e-06 -5.863 -5.862 0.001 (0)
CaPO4- 1.723e-07 1.566e-07 -6.764 -6.805 -0.042 (0)
CaH2PO4+ 1.967e-08 1.787e-08 -7.706 -7.748 -0.042 (0)
CaOH+ 1.784e-08 1.616e-08 -7.749 -7.792 -0.043 (0)
CaHSO4+ 1.797e-11 1.627e-11 -10.746 -10.789 -0.043 (0)
Cl 9.877e-04
Cl- 9.877e-04 8.933e-04 -3.005 -3.049 -0.044 17.59
MnCl+ 1.211e-08 1.099e-08 -7.917 -7.959 -0.042 -7.02
FeCl+ 1.208e-08 1.094e-08 -7.918 -7.961 -0.043 (0)
HCl 5.343e-12 5.393e-12 -11.272 -11.268 0.004 (0)
MnCl2 4.274e-12 4.284e-12 -11.369 -11.368 0.001 104.51
MnCl3- 1.161e-15 1.054e-15 -14.935 -14.977 -0.042 43.85
Fe(2) 1.756e-05
Fe+2 1.294e-05 8.869e-06 -4.888 -5.052 -0.164 -22.90
FeHCO3+ 2.446e-06 2.215e-06 -5.612 -5.655 -0.043 (0)
FeCO3 1.140e-06 1.143e-06 -5.943 -5.942 0.001 (0)
FeSO4 8.720e-07 8.740e-07 -6.059 -6.059 0.001 34.88
FeOH+ 7.187e-08 6.523e-08 -7.143 -7.186 -0.042 (0)
FeHPO4 7.126e-08 7.142e-08 -7.147 -7.146 0.001 (0)
FeCl+ 1.208e-08 1.094e-08 -7.918 -7.961 -0.043 (0)
FeH2PO4+ 2.781e-09 2.527e-09 -8.556 -8.597 -0.042 (0)
Fe(OH)2 1.098e-11 1.100e-11 -10.959 -10.958 0.001 (0)
FeHSO4+ 1.009e-13 9.137e-14 -12.996 -13.039 -0.043 (0)
Fe(OH)3- 2.443e-14 2.217e-14 -13.612 -13.654 -0.042 (0)
H(0) 4.231e-27
H2 2.116e-27 2.120e-27 -26.675 -26.674 0.001 28.62
K 3.377e-05
K+ 3.340e-05 3.020e-05 -4.476 -4.520 -0.044 8.57
KSO4- 3.424e-07 3.123e-07 -6.466 -6.505 -0.040 12.79
KHCO3 2.725e-08 2.725e-08 -7.565 -7.565 0.000 40.93
KHPO4- 1.311e-10 1.191e-10 -9.882 -9.924 -0.042 39.22
Mg 2.988e-04
Mg+2 2.676e-04 1.833e-04 -3.573 -3.737 -0.164 -21.16
MgSO4 2.432e-05 2.443e-05 -4.614 -4.612 0.002 -13.15
MgHCO3+ 5.693e-06 5.153e-06 -5.245 -5.288 -0.043 5.07
MgCO3 7.737e-07 7.754e-07 -6.111 -6.110 0.001 -17.07
MgHPO4 2.149e-07 2.154e-07 -6.668 -6.667 0.001 (0)
Mg(SO4)2-2 1.041e-07 7.215e-08 -6.982 -7.142 -0.159 4.02
MgPO4- 2.698e-08 2.451e-08 -7.569 -7.611 -0.042 (0)
MgOH+ 1.386e-08 1.263e-08 -7.858 -7.899 -0.040 (0)
MgH2PO4+ 2.907e-09 2.641e-09 -8.537 -8.578 -0.042 (0)
Mn(2) 6.738e-06
Mn+2 4.405e-06 3.019e-06 -5.356 -5.520 -0.164 -20.24
MnCO3 1.285e-06 1.288e-06 -5.891 -5.890 0.001 (0)
MnHCO3+ 7.403e-07 6.719e-07 -6.131 -6.173 -0.042 (0)
MnSO4 2.938e-07 2.944e-07 -6.532 -6.531 0.001 29.26
MnCl+ 1.211e-08 1.099e-08 -7.917 -7.959 -0.042 -7.02
MnOH+ 1.820e-09 1.652e-09 -8.740 -8.782 -0.042 (0)
MnCl2 4.274e-12 4.284e-12 -11.369 -11.368 0.001 104.51
MnCl3- 1.161e-15 1.054e-15 -14.935 -14.977 -0.042 43.85
Mn(NO3)2 3.206e-17 3.214e-17 -16.494 -16.493 0.001 45.00
Mn(OH)3- 1.235e-17 1.121e-17 -16.908 -16.950 -0.042 (0)
Mn(3) 3.048e-28
Mn+3 3.048e-28 1.388e-28 -27.516 -27.858 -0.342 (0)
N(-3) 7.143e-06
NH4+ 7.009e-06 6.316e-06 -5.154 -5.200 -0.045 17.31
NH3 8.797e-08 8.817e-08 -7.056 -7.055 0.001 23.71
NH4SO4- 4.538e-08 4.128e-08 -7.343 -7.384 -0.041 -14.55
N(3) 3.571e-07
NO2- 3.571e-07 3.223e-07 -6.447 -6.492 -0.045 24.18
N(5) 1.786e-06
NO3- 1.786e-06 1.611e-06 -5.748 -5.793 -0.045 28.09
Mn(NO3)2 3.206e-17 3.214e-17 -16.494 -16.493 0.001 45.00
Na 7.093e-04
Na+ 7.013e-04 6.360e-04 -3.154 -3.197 -0.042 -2.18
NaSO4- 7.061e-06 6.417e-06 -5.151 -5.193 -0.042 -18.01
NaHCO3 9.506e-07 9.548e-07 -6.022 -6.020 0.002 31.84
NaHPO4- 2.761e-09 2.508e-09 -8.559 -8.601 -0.042 34.38
NaOH 1.433e-20 1.436e-20 -19.844 -19.843 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.245 -43.244 0.001 29.24
P 5.491e-06
HPO4-2 2.982e-06 2.023e-06 -5.526 -5.694 -0.169 7.21
CaHPO4 1.370e-06 1.373e-06 -5.863 -5.862 0.001 (0)
H2PO4- 6.257e-07 5.685e-07 -6.204 -6.245 -0.042 33.54
MgHPO4 2.149e-07 2.154e-07 -6.668 -6.667 0.001 (0)
CaPO4- 1.723e-07 1.566e-07 -6.764 -6.805 -0.042 (0)
FeHPO4 7.126e-08 7.142e-08 -7.147 -7.146 0.001 (0)
MgPO4- 2.698e-08 2.451e-08 -7.569 -7.611 -0.042 (0)
CaH2PO4+ 1.967e-08 1.787e-08 -7.706 -7.748 -0.042 (0)
MgH2PO4+ 2.907e-09 2.641e-09 -8.537 -8.578 -0.042 (0)
FeH2PO4+ 2.781e-09 2.527e-09 -8.556 -8.597 -0.042 (0)
NaHPO4- 2.761e-09 2.508e-09 -8.559 -8.601 -0.042 34.38
KHPO4- 1.311e-10 1.191e-10 -9.882 -9.924 -0.042 39.22
PO4-3 1.063e-10 4.332e-11 -9.973 -10.363 -0.390 -21.74
H3PO4 1.159e-12 1.162e-12 -11.936 -11.935 0.001 46.59
S(6) 1.250e-03
SO4-2 1.038e-03 7.034e-04 -2.984 -3.153 -0.169 15.67
CaSO4 1.787e-04 1.791e-04 -3.748 -3.747 0.001 6.93
MgSO4 2.432e-05 2.443e-05 -4.614 -4.612 0.002 -13.15
NaSO4- 7.061e-06 6.417e-06 -5.151 -5.193 -0.042 -18.01
FeSO4 8.720e-07 8.740e-07 -6.059 -6.059 0.001 34.88
KSO4- 3.424e-07 3.123e-07 -6.466 -6.505 -0.040 12.79
MnSO4 2.938e-07 2.944e-07 -6.532 -6.531 0.001 29.26
Mg(SO4)2-2 1.041e-07 7.215e-08 -6.982 -7.142 -0.159 4.02
NH4SO4- 4.538e-08 4.128e-08 -7.343 -7.384 -0.041 -14.55
HSO4- 9.462e-10 8.569e-10 -9.024 -9.067 -0.043 39.24
CaHSO4+ 1.797e-11 1.627e-11 -10.746 -10.789 -0.043 (0)
FeHSO4+ 1.009e-13 9.137e-14 -12.996 -13.039 -0.043 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(285 K, 1 atm)
Anhydrite -1.81 -5.95 -4.15 CaSO4
Aragonite 0.20 -8.07 -8.27 CaCO3
Arcanite -10.13 -12.19 -2.07 K2SO4
Calcite 0.34 -8.07 -8.41 CaCO3
CO2(g) -2.65 -3.95 -1.31 CO2
Dolomite -0.17 -17.08 -16.91 CaMg(CO3)2
Epsomite -5.07 -6.89 -1.82 MgSO4:7H2O
Gypsum -1.36 -5.95 -4.59 CaSO4:2H2O
H2(g) -23.61 -26.67 -3.06 H2
H2O(g) -1.84 -0.00 1.84 H2O
Halite -7.81 -6.25 1.56 NaCl
Hausmannite -10.50 53.76 64.26 Mn3O4
Hexahydrite -5.31 -6.89 -1.58 MgSO4:6H2O
Hydroxyapatite 2.33 0.07 -2.26 Ca5(PO4)3OH
Kieserite -5.61 -6.89 -1.28 MgSO4:H2O
Manganite -3.49 21.85 25.34 MnOOH
Melanterite -5.83 -8.21 -2.37 FeSO4:7H2O
Mirabilite -7.71 -9.55 -1.84 Na2SO4:10H2O
NH3(g) -9.12 -7.05 2.07 NH3
O2(g) -40.45 -43.24 -2.79 O2
Pyrochroite -5.14 10.06 15.20 Mn(OH)2
Pyrolusite -9.83 33.64 43.47 MnO2:H2O
Rhodochrosite 0.29 -10.79 -11.08 MnCO3
Siderite 0.49 -10.32 -10.81 FeCO3
Sylvite -8.40 -7.57 0.83 KCl
Thenardite -9.31 -9.55 -0.24 Na2SO4
Vivianite 0.12 -35.88 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 2. 1a0885dd
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 1.297e-05 1.297e-05
Br 5.263e-06 5.263e-06
C(4) 6.072e-03 6.072e-03
Ca 2.476e-03 2.476e-03
Cl 1.384e-02 1.384e-02
Fe(2) 6.096e-05 6.096e-05
K 1.032e-04 1.032e-04
Mg 5.684e-04 5.684e-04
Mn 4.374e-06 4.374e-06
N(-3) 7.149e-05 7.149e-05
N(3) 3.574e-07 3.574e-07
N(5) 1.787e-06 1.787e-06
Na 1.237e-02 1.237e-02
P 8.405e-06 8.405e-06
S(6) 2.606e-04 2.606e-04
----------------------------Description of solution----------------------------
pH = 7.730
pe = 4.000
Specific Conductance (uS/cm, 12oC) = 1523
Density (g/cm3) = 1.00053
Volume (L) = 1.00076
Viscosity (mPa s) = 1.26013
Activity of water = 0.999
Ionic strength (mol/kgw) = 2.249e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.863e-03
Total CO2 (mol/kg) = 6.072e-03
Temperature (oC) = 11.50
Electrical balance (eq) = -1.476e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.83
Iterations = 10 (19 overall)
Total H = 1.110185e+02
Total O = 5.552529e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.2256 0.2951
N(-3)/N(5) 5.8355 0.3296
N(3)/N(5) 7.6652 0.4329
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.088e-07 1.802e-07 -6.680 -6.744 -0.064 -4.76
H+ 2.099e-08 1.862e-08 -7.678 -7.730 -0.052 0.00
H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02
B 1.297e-05
H3BO3 1.262e-05 1.268e-05 -4.899 -4.897 0.002 37.98
H2BO3- 3.491e-07 3.028e-07 -6.457 -6.519 -0.062 (0)
Br 5.263e-06
Br- 5.263e-06 4.529e-06 -5.279 -5.344 -0.065 23.80
C(4) 6.072e-03
HCO3- 5.689e-03 4.964e-03 -2.245 -2.304 -0.059 23.21
CO2 2.593e-04 2.601e-04 -3.586 -3.585 0.001 33.74
NaHCO3 3.068e-05 3.100e-05 -4.513 -4.509 0.004 31.84
MgHCO3+ 2.037e-05 1.763e-05 -4.691 -4.754 -0.063 5.06
CaCO3 1.740e-05 1.749e-05 -4.760 -4.757 0.002 -14.65
CaHCO3+ 1.639e-05 1.435e-05 -4.785 -4.843 -0.058 122.07
CO3-2 1.561e-05 9.047e-06 -4.807 -5.043 -0.237 -5.50
FeHCO3+ 1.371e-05 1.189e-05 -4.863 -4.925 -0.062 (0)
FeCO3 5.171e-06 5.198e-06 -5.286 -5.284 0.002 (0)
MgCO3 2.206e-06 2.217e-06 -5.656 -5.654 0.002 -17.07
MnCO3 1.043e-06 1.048e-06 -5.982 -5.980 0.002 (0)
MnHCO3+ 7.410e-07 6.452e-07 -6.130 -6.190 -0.060 (0)
KHCO3 1.565e-07 1.566e-07 -6.805 -6.805 0.000 40.93
(CO2)2 7.632e-10 7.672e-10 -9.117 -9.115 0.002 67.49
Ca 2.476e-03
Ca+2 2.414e-03 1.399e-03 -2.617 -2.854 -0.237 -18.09
CaSO4 2.633e-05 2.647e-05 -4.580 -4.577 0.002 6.87
CaCO3 1.740e-05 1.749e-05 -4.760 -4.757 0.002 -14.65
CaHCO3+ 1.639e-05 1.435e-05 -4.785 -4.843 -0.058 122.07
CaHPO4 1.589e-06 1.598e-06 -5.799 -5.797 0.002 (0)
CaPO4- 1.782e-07 1.555e-07 -6.749 -6.808 -0.059 (0)
CaH2PO4+ 2.752e-08 2.401e-08 -7.560 -7.620 -0.059 (0)
CaOH+ 1.437e-08 1.246e-08 -7.843 -7.904 -0.062 (0)
CaHSO4+ 3.147e-12 2.730e-12 -11.502 -11.564 -0.062 (0)
Cl 1.384e-02
Cl- 1.384e-02 1.197e-02 -1.859 -1.922 -0.063 17.57
FeCl+ 4.560e-07 3.956e-07 -6.341 -6.403 -0.062 (0)
MnCl+ 8.164e-08 7.109e-08 -7.088 -7.148 -0.060 -7.40
MnCl2 3.694e-10 3.713e-10 -9.433 -9.430 0.002 106.35
HCl 8.164e-11 8.346e-11 -10.088 -10.079 0.010 (0)
MnCl3- 1.405e-12 1.224e-12 -11.852 -11.912 -0.060 43.95
Fe(2) 6.096e-05
Fe+2 4.081e-05 2.395e-05 -4.389 -4.621 -0.231 -22.87
FeHCO3+ 1.371e-05 1.189e-05 -4.863 -4.925 -0.062 (0)
FeCO3 5.171e-06 5.198e-06 -5.286 -5.284 0.002 (0)
FeCl+ 4.560e-07 3.956e-07 -6.341 -6.403 -0.062 (0)
FeSO4 3.870e-07 3.890e-07 -6.412 -6.410 0.002 36.45
FeHPO4 2.573e-07 2.586e-07 -6.590 -6.587 0.002 (0)
FeOH+ 1.623e-07 1.413e-07 -6.790 -6.850 -0.060 (0)
FeH2PO4+ 1.211e-08 1.057e-08 -7.917 -7.976 -0.059 (0)
Fe(OH)2 1.877e-11 1.887e-11 -10.726 -10.724 0.002 (0)
FeHSO4+ 5.386e-14 4.672e-14 -13.269 -13.330 -0.062 (0)
Fe(OH)3- 3.762e-14 3.275e-14 -13.425 -13.485 -0.060 (0)
H(0) 5.622e-27
H2 2.811e-27 2.826e-27 -26.551 -26.549 0.002 28.62
K 1.032e-04
K+ 1.029e-04 8.886e-05 -3.988 -4.051 -0.064 8.56
KSO4- 1.751e-07 1.543e-07 -6.757 -6.812 -0.055 12.67
KHCO3 1.565e-07 1.566e-07 -6.805 -6.805 0.000 40.93
KHPO4- 5.385e-10 4.699e-10 -9.269 -9.328 -0.059 39.37
Mg 5.684e-04
Mg+2 5.384e-04 3.160e-04 -3.269 -3.500 -0.231 -21.00
MgHCO3+ 2.037e-05 1.763e-05 -4.691 -4.754 -0.063 5.06
MgSO4 6.829e-06 6.900e-06 -5.166 -5.161 0.004 -13.67
MgCO3 2.206e-06 2.217e-06 -5.656 -5.654 0.002 -17.07
MgHPO4 4.853e-07 4.879e-07 -6.314 -6.312 0.002 (0)
MgPO4- 5.429e-08 4.737e-08 -7.265 -7.324 -0.059 (0)
MgOH+ 1.957e-08 1.718e-08 -7.708 -7.765 -0.057 (0)
MgH2PO4+ 7.915e-09 6.906e-09 -8.102 -8.161 -0.059 (0)
Mg(SO4)2-2 5.830e-09 3.498e-09 -8.234 -8.456 -0.222 8.37
Mn(2) 4.374e-06
Mn+2 2.485e-06 1.458e-06 -5.605 -5.836 -0.231 -19.73
MnCO3 1.043e-06 1.048e-06 -5.982 -5.980 0.002 (0)
MnHCO3+ 7.410e-07 6.452e-07 -6.130 -6.190 -0.060 (0)
MnCl+ 8.164e-08 7.109e-08 -7.088 -7.148 -0.060 -7.40
MnSO4 2.330e-08 2.342e-08 -7.633 -7.630 0.002 29.92
MnOH+ 7.297e-10 6.353e-10 -9.137 -9.197 -0.060 (0)
MnCl2 3.694e-10 3.713e-10 -9.433 -9.430 0.002 106.35
MnCl3- 1.405e-12 1.224e-12 -11.852 -11.912 -0.060 43.95
Mn(NO3)2 1.410e-17 1.417e-17 -16.851 -16.849 0.002 45.39
Mn(OH)3- 4.104e-18 3.573e-18 -17.387 -17.447 -0.060 (0)
Mn(3) 1.677e-28
Mn+3 1.677e-28 5.714e-29 -27.775 -28.243 -0.468 (0)
N(-3) 7.149e-05
NH4+ 7.073e-05 6.067e-05 -4.150 -4.217 -0.067 17.30
NH3 6.791e-07 6.826e-07 -6.168 -6.166 0.002 23.63
NH4SO4- 7.427e-08 6.491e-08 -7.129 -7.188 -0.058 -12.05
N(3) 3.574e-07
NO2- 3.574e-07 3.076e-07 -6.447 -6.512 -0.065 24.13
N(5) 1.787e-06
NO3- 1.787e-06 1.538e-06 -5.748 -5.813 -0.065 27.99
Mn(NO3)2 1.410e-17 1.417e-17 -16.851 -16.849 0.002 45.39
Na 1.237e-02
Na+ 1.232e-02 1.072e-02 -1.909 -1.970 -0.061 -2.18
NaHCO3 3.068e-05 3.100e-05 -4.513 -4.509 0.004 31.84
NaSO4- 2.056e-05 1.795e-05 -4.687 -4.746 -0.059 -15.12
NaHPO4- 6.494e-08 5.666e-08 -7.188 -7.247 -0.059 35.17
NaOH 1.921e-19 1.931e-19 -18.716 -18.714 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.848 -43.846 0.002 29.12
P 8.405e-06
HPO4-2 4.718e-06 2.712e-06 -5.326 -5.567 -0.240 7.39
CaHPO4 1.589e-06 1.598e-06 -5.799 -5.797 0.002 (0)
H2PO4- 1.009e-06 8.804e-07 -5.996 -6.055 -0.059 33.61
MgHPO4 4.853e-07 4.879e-07 -6.314 -6.312 0.002 (0)
FeHPO4 2.573e-07 2.586e-07 -6.590 -6.587 0.002 (0)
CaPO4- 1.782e-07 1.555e-07 -6.749 -6.808 -0.059 (0)
NaHPO4- 6.494e-08 5.666e-08 -7.188 -7.247 -0.059 35.17
MgPO4- 5.429e-08 4.737e-08 -7.265 -7.324 -0.059 (0)
CaH2PO4+ 2.752e-08 2.401e-08 -7.560 -7.620 -0.059 (0)
FeH2PO4+ 1.211e-08 1.057e-08 -7.917 -7.976 -0.059 (0)
MgH2PO4+ 7.915e-09 6.906e-09 -8.102 -8.161 -0.059 (0)
KHPO4- 5.385e-10 4.699e-10 -9.269 -9.328 -0.059 39.37
PO4-3 1.811e-10 4.950e-11 -9.742 -10.305 -0.563 -21.30
H3PO4 2.029e-12 2.039e-12 -11.693 -11.691 0.002 46.50
S(6) 2.606e-04
SO4-2 2.062e-04 1.183e-04 -3.686 -3.927 -0.241 17.07
CaSO4 2.633e-05 2.647e-05 -4.580 -4.577 0.002 6.87
NaSO4- 2.056e-05 1.795e-05 -4.687 -4.746 -0.059 -15.12
MgSO4 6.829e-06 6.900e-06 -5.166 -5.161 0.004 -13.67
FeSO4 3.870e-07 3.890e-07 -6.412 -6.410 0.002 36.45
KSO4- 1.751e-07 1.543e-07 -6.757 -6.812 -0.055 12.67
NH4SO4- 7.427e-08 6.491e-08 -7.129 -7.188 -0.058 -12.05
MnSO4 2.330e-08 2.342e-08 -7.633 -7.630 0.002 29.92
Mg(SO4)2-2 5.830e-09 3.498e-09 -8.234 -8.456 -0.222 8.37
HSO4- 1.870e-10 1.623e-10 -9.728 -9.790 -0.062 39.17
CaHSO4+ 3.147e-12 2.730e-12 -11.502 -11.564 -0.062 (0)
FeHSO4+ 5.386e-14 4.672e-14 -13.269 -13.330 -0.062 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(284 K, 1 atm)
Anhydrite -2.64 -6.78 -4.14 CaSO4
Aragonite 0.36 -7.90 -8.26 CaCO3
Arcanite -9.95 -12.03 -2.08 K2SO4
Calcite 0.51 -7.90 -8.41 CaCO3
CO2(g) -2.29 -3.58 -1.29 CO2
Dolomite 0.45 -16.44 -16.90 CaMg(CO3)2
Epsomite -5.61 -7.43 -1.82 MgSO4:7H2O
Gypsum -2.19 -6.78 -4.59 CaSO4:2H2O
H2(g) -23.49 -26.55 -3.06 H2
H2O(g) -1.87 -0.00 1.87 H2O
Halite -5.45 -3.89 1.56 NaCl
Hausmannite -12.20 52.33 64.53 Mn3O4
Hexahydrite -5.84 -7.43 -1.59 MgSO4:6H2O
Hydroxyapatite 2.11 -0.05 -2.16 Ca5(PO4)3OH
Kieserite -6.14 -7.43 -1.29 MgSO4:H2O
Manganite -3.99 21.35 25.34 MnOOH
Melanterite -6.16 -8.55 -2.39 FeSO4:7H2O
Mirabilite -5.98 -7.87 -1.89 Na2SO4:10H2O
NH3(g) -8.26 -6.17 2.09 NH3
O2(g) -41.07 -43.85 -2.78 O2
Pyrochroite -5.58 9.62 15.20 Mn(OH)2
Pyrolusite -10.56 33.08 43.64 MnO2:H2O
Rhodochrosite 0.20 -10.88 -11.08 MnCO3
Siderite 1.14 -9.66 -10.80 FeCO3
Sylvite -6.80 -5.97 0.83 KCl
Thenardite -7.63 -7.87 -0.24 Na2SO4
Vivianite 1.53 -34.47 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 3. 7a50a2a2
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 9.256e-06 9.256e-06
Br 1.503e-06 1.503e-06
C(4) 3.214e-03 3.214e-03
Ca 2.129e-03 2.129e-03
Cl 1.270e-03 1.270e-03
Fe(2) 7.704e-05 7.704e-05
K 4.862e-05 4.862e-05
Mg 5.967e-04 5.967e-04
Mn 1.020e-05 1.020e-05
N(-3) 4.072e-04 4.072e-04
N(3) 3.572e-07 3.572e-07
N(5) 1.786e-06 1.786e-06
Na 1.545e-03 1.545e-03
P 1.195e-05 1.195e-05
S(6) 1.562e-03 1.562e-03
----------------------------Description of solution----------------------------
pH = 6.860
pe = 4.000
Specific Conductance (uS/cm, 25oC) = 762
Density (g/cm3) = 0.99748
Volume (L) = 1.00306
Viscosity (mPa s) = 0.89398
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.044e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.531e-03
Total CO2 (mol/kg) = 3.214e-03
Temperature (oC) = 25.00
Electrical balance (eq) = 6.861e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.15
Iterations = 11 (30 overall)
Total H = 1.110166e+02
Total O = 5.552150e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.4295 0.3212
N(-3)/N(5) 6.0158 0.3559
N(3)/N(5) 7.7745 0.4599
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 1.514e-07 1.380e-07 -6.820 -6.860 -0.040 0.00
OH- 8.162e-08 7.331e-08 -7.088 -7.135 -0.047 -4.03
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
B 9.256e-06
H3BO3 9.213e-06 9.235e-06 -5.036 -5.035 0.001 39.23
H2BO3- 4.277e-08 3.850e-08 -7.369 -7.415 -0.046 (0)
Br 1.503e-06
Br- 1.503e-06 1.347e-06 -5.823 -5.870 -0.047 24.62
C(4) 3.214e-03
HCO3- 2.479e-03 2.240e-03 -2.606 -2.650 -0.044 24.65
CO2 6.942e-04 6.953e-04 -3.158 -3.158 0.001 34.43
CaHCO3+ 1.222e-05 1.106e-05 -4.913 -4.956 -0.043 122.69
MgHCO3+ 9.973e-06 8.972e-06 -5.001 -5.047 -0.046 5.53
FeHCO3+ 9.970e-06 8.975e-06 -5.001 -5.047 -0.046 (0)
NaHCO3 2.664e-06 2.677e-06 -5.575 -5.572 0.002 31.73
CaCO3 1.633e-06 1.637e-06 -5.787 -5.786 0.001 -14.60
MnHCO3+ 1.171e-06 1.057e-06 -5.931 -5.976 -0.045 (0)
CO3-2 1.142e-06 7.610e-07 -5.942 -6.119 -0.176 -3.66
FeCO3 7.297e-07 7.314e-07 -6.137 -6.136 0.001 (0)
MnCO3 3.192e-07 3.200e-07 -6.496 -6.495 0.001 (0)
MgCO3 2.480e-07 2.486e-07 -6.606 -6.605 0.001 -17.09
KHCO3 4.312e-08 4.313e-08 -7.365 -7.365 0.000 41.03
(CO2)2 8.853e-09 8.874e-09 -8.053 -8.052 0.001 68.87
Ca 2.129e-03
Ca+2 1.923e-03 1.280e-03 -2.716 -2.893 -0.177 -17.92
CaSO4 1.902e-04 1.907e-04 -3.721 -3.720 0.001 7.50
CaHCO3+ 1.222e-05 1.106e-05 -4.913 -4.956 -0.043 122.69
CaCO3 1.633e-06 1.637e-06 -5.787 -5.786 0.001 -14.60
CaHPO4 1.591e-06 1.595e-06 -5.798 -5.797 0.001 (0)
CaH2PO4+ 1.832e-07 1.655e-07 -6.737 -6.781 -0.044 (0)
CaPO4- 3.026e-08 2.734e-08 -7.519 -7.563 -0.044 (0)
CaOH+ 1.710e-09 1.539e-09 -8.767 -8.813 -0.046 (0)
CaHSO4+ 1.922e-10 1.730e-10 -9.716 -9.762 -0.046 (0)
Cl 1.270e-03
Cl- 1.270e-03 1.142e-03 -2.896 -2.943 -0.046 18.14
FeCl+ 7.014e-08 6.313e-08 -7.154 -7.200 -0.046 (0)
MnCl+ 2.728e-08 2.462e-08 -7.564 -7.609 -0.045 -3.04
HCl 5.373e-11 5.428e-11 -10.270 -10.265 0.004 (0)
MnCl2 1.224e-11 1.227e-11 -10.912 -10.911 0.001 85.89
MnCl3- 4.274e-15 3.857e-15 -14.369 -14.414 -0.045 43.44
Fe(2) 7.704e-05
Fe+2 5.974e-05 4.007e-05 -4.224 -4.397 -0.173 -21.92
FeHCO3+ 9.970e-06 8.975e-06 -5.001 -5.047 -0.046 (0)
FeSO4 5.953e-06 5.967e-06 -5.225 -5.224 0.001 18.97
FeCO3 7.297e-07 7.314e-07 -6.137 -6.136 0.001 (0)
FeHPO4 3.615e-07 3.624e-07 -6.442 -6.441 0.001 (0)
FeH2PO4+ 1.123e-07 1.014e-07 -6.950 -6.994 -0.044 (0)
FeOH+ 1.017e-07 9.177e-08 -6.993 -7.037 -0.045 (0)
FeCl+ 7.014e-08 6.313e-08 -7.154 -7.200 -0.046 (0)
FeHSO4+ 6.015e-12 5.414e-12 -11.221 -11.266 -0.046 (0)
Fe(OH)2 5.644e-12 5.657e-12 -11.248 -11.247 0.001 (0)
Fe(OH)3- 1.687e-15 1.522e-15 -14.773 -14.817 -0.045 (0)
H(0) 2.691e-25
H2 1.346e-25 1.349e-25 -24.871 -24.870 0.001 28.61
K 4.862e-05
K+ 4.797e-05 4.310e-05 -4.319 -4.366 -0.046 9.07
KSO4- 6.052e-07 5.493e-07 -6.218 -6.260 -0.042 14.19
KHCO3 4.312e-08 4.313e-08 -7.365 -7.365 0.000 41.03
KHPO4- 2.114e-10 1.909e-10 -9.675 -9.719 -0.044 38.19
Mg 5.967e-04
Mg+2 5.108e-04 3.423e-04 -3.292 -3.466 -0.174 -21.61
MgSO4 7.471e-05 7.507e-05 -4.127 -4.125 0.002 -7.92
MgHCO3+ 9.973e-06 8.972e-06 -5.001 -5.047 -0.046 5.53
MgHPO4 5.752e-07 5.766e-07 -6.240 -6.239 0.001 (0)
Mg(SO4)2-2 3.051e-07 2.071e-07 -6.516 -6.684 -0.168 7.10
MgCO3 2.480e-07 2.486e-07 -6.606 -6.605 0.001 -17.09
MgH2PO4+ 6.237e-08 5.634e-08 -7.205 -7.249 -0.044 (0)
MgPO4- 1.091e-08 9.859e-09 -7.962 -8.006 -0.044 (0)
MgOH+ 9.934e-09 9.002e-09 -8.003 -8.046 -0.043 (0)
Mn(2) 1.020e-05
Mn+2 7.893e-06 5.294e-06 -5.103 -5.276 -0.173 -19.82
MnHCO3+ 1.171e-06 1.057e-06 -5.931 -5.976 -0.045 (0)
MnSO4 7.866e-07 7.885e-07 -6.104 -6.103 0.001 22.54
MnCO3 3.192e-07 3.200e-07 -6.496 -6.495 0.001 (0)
MnCl+ 2.728e-08 2.462e-08 -7.564 -7.609 -0.045 -3.04
MnOH+ 1.092e-09 9.856e-10 -8.962 -9.006 -0.045 (0)
MnCl2 1.224e-11 1.227e-11 -10.912 -10.911 0.001 85.89
MnCl3- 4.274e-15 3.857e-15 -14.369 -14.414 -0.045 43.44
Mn(NO3)2 5.392e-17 5.405e-17 -16.268 -16.267 0.001 41.04
Mn(OH)3- 3.533e-20 3.188e-20 -19.452 -19.496 -0.045 (0)
Mn(3) 3.749e-27
Mn+3 3.749e-27 1.636e-27 -26.426 -26.786 -0.360 (0)
N(-3) 4.072e-04
NH4+ 4.014e-04 3.594e-04 -3.396 -3.444 -0.048 17.96
NH4SO4- 4.247e-06 3.842e-06 -5.372 -5.415 -0.044 -4.54
NH3 1.480e-06 1.484e-06 -5.830 -5.829 0.001 24.42
N(3) 3.572e-07
NO2- 3.572e-07 3.203e-07 -6.447 -6.494 -0.047 25.03
N(5) 1.786e-06
NO3- 1.786e-06 1.601e-06 -5.748 -5.796 -0.047 29.56
Mn(NO3)2 5.392e-17 5.405e-17 -16.268 -16.267 0.001 41.04
Na 1.545e-03
Na+ 1.522e-03 1.372e-03 -2.818 -2.863 -0.045 -1.38
NaSO4- 2.070e-05 1.870e-05 -4.684 -4.728 -0.044 -14.98
NaHCO3 2.664e-06 2.677e-06 -5.575 -5.572 0.002 31.73
NaHPO4- 6.728e-09 6.078e-09 -8.172 -8.216 -0.044 34.22
NaOH 1.003e-20 1.006e-20 -19.999 -19.997 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.641 -42.640 0.001 30.40
P 1.195e-05
H2PO4- 5.591e-06 5.051e-06 -5.252 -5.297 -0.044 33.28
HPO4-2 3.427e-06 2.272e-06 -5.465 -5.644 -0.178 6.98
CaHPO4 1.591e-06 1.595e-06 -5.798 -5.797 0.001 (0)
MgHPO4 5.752e-07 5.766e-07 -6.240 -6.239 0.001 (0)
FeHPO4 3.615e-07 3.624e-07 -6.442 -6.441 0.001 (0)
CaH2PO4+ 1.832e-07 1.655e-07 -6.737 -6.781 -0.044 (0)
FeH2PO4+ 1.123e-07 1.014e-07 -6.950 -6.994 -0.044 (0)
MgH2PO4+ 6.237e-08 5.634e-08 -7.205 -7.249 -0.044 (0)
CaPO4- 3.026e-08 2.734e-08 -7.519 -7.563 -0.044 (0)
MgPO4- 1.091e-08 9.859e-09 -7.962 -8.006 -0.044 (0)
NaHPO4- 6.728e-09 6.078e-09 -8.172 -8.216 -0.044 34.22
KHPO4- 2.114e-10 1.909e-10 -9.675 -9.719 -0.044 38.19
H3PO4 1.024e-10 1.027e-10 -9.990 -9.989 0.001 47.41
PO4-3 1.922e-11 7.420e-12 -10.716 -11.130 -0.413 -22.65
S(6) 1.562e-03
SO4-2 1.264e-03 8.375e-04 -2.898 -3.077 -0.179 17.96
CaSO4 1.902e-04 1.907e-04 -3.721 -3.720 0.001 7.50
MgSO4 7.471e-05 7.507e-05 -4.127 -4.125 0.002 -7.92
NaSO4- 2.070e-05 1.870e-05 -4.684 -4.728 -0.044 -14.98
FeSO4 5.953e-06 5.967e-06 -5.225 -5.224 0.001 18.97
NH4SO4- 4.247e-06 3.842e-06 -5.372 -5.415 -0.044 -4.54
MnSO4 7.866e-07 7.885e-07 -6.104 -6.103 0.001 22.54
KSO4- 6.052e-07 5.493e-07 -6.218 -6.260 -0.042 14.19
Mg(SO4)2-2 3.051e-07 2.071e-07 -6.516 -6.684 -0.168 7.10
HSO4- 1.249e-08 1.124e-08 -7.904 -7.949 -0.046 40.34
CaHSO4+ 1.922e-10 1.730e-10 -9.716 -9.762 -0.046 (0)
FeHSO4+ 6.015e-12 5.414e-12 -11.221 -11.266 -0.046 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.69 -5.97 -4.28 CaSO4
Aragonite -0.68 -9.01 -8.34 CaCO3
Arcanite -9.93 -11.81 -1.88 K2SO4
Calcite -0.53 -9.01 -8.48 CaCO3
CO2(g) -1.69 -3.16 -1.47 CO2
Dolomite -1.51 -18.60 -17.08 CaMg(CO3)2
Epsomite -4.80 -6.54 -1.74 MgSO4:7H2O
Gypsum -1.39 -5.97 -4.58 CaSO4:2H2O
H2(g) -21.77 -24.87 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.38 -5.81 1.57 NaCl
Hausmannite -13.98 47.05 61.03 Mn3O4
Hexahydrite -4.98 -6.54 -1.57 MgSO4:6H2O
Hydroxyapatite -0.53 -3.95 -3.42 Ca5(PO4)3OH
Kieserite -5.38 -6.54 -1.16 MgSO4:H2O
Manganite -6.04 19.30 25.34 MnOOH
Melanterite -5.27 -7.47 -2.21 FeSO4:7H2O
Mirabilite -7.56 -8.80 -1.24 Na2SO4:10H2O
NH3(g) -7.62 -5.83 1.80 NH3
O2(g) -39.75 -42.64 -2.89 O2
Pyrochroite -6.76 8.44 15.20 Mn(OH)2
Pyrolusite -11.22 30.16 41.38 MnO2:H2O
Rhodochrosite -0.26 -11.39 -11.13 MnCO3
Siderite 0.37 -10.52 -10.89 FeCO3
Sylvite -8.21 -7.31 0.90 KCl
Thenardite -8.50 -8.80 -0.30 Na2SO4
Vivianite 0.55 -35.45 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 4. 603d9e1f
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 5.572e-06 5.572e-06
Br 1.759e-05 1.759e-05
C(4) 4.310e-03 4.310e-03
Ca 7.263e-03 7.263e-03
Cl 6.229e-02 6.229e-02
Fe(2) 2.516e-04 2.516e-04
K 1.954e-04 1.954e-04
Mg 1.887e-03 1.887e-03
Mn 1.060e-05 1.060e-05
N(-3) 1.792e-04 1.792e-04
N(3) 3.583e-07 3.583e-07
N(5) 1.792e-06 1.792e-06
Na 4.305e-02 4.305e-02
P 6.482e-06 6.482e-06
S(6) 1.149e-04 1.149e-04
----------------------------Description of solution----------------------------
pH = 7.440
pe = 4.000
Specific Conductance (uS/cm, 14oC) = 5363
Density (g/cm3) = 1.00216
Volume (L) = 1.00167
Viscosity (mPa s) = 1.19378
Activity of water = 0.998
Ionic strength (mol/kgw) = 7.348e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.047e-03
Total CO2 (mol/kg) = 4.310e-03
Temperature (oC) = 13.60
Electrical balance (eq) = -4.343e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.39
Iterations = 10 (40 overall)
Total H = 1.110172e+02
Total O = 5.551936e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.4120 0.3079
N(-3)/N(5) 6.0171 0.3423
N(3)/N(5) 7.8325 0.4456
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.405e-07 1.107e-07 -6.852 -6.956 -0.104 -4.44
H+ 4.320e-08 3.631e-08 -7.364 -7.440 -0.076 0.00
H2O 5.551e+01 9.980e-01 1.744 -0.001 0.000 18.03
B 5.572e-06
H3BO3 5.483e-06 5.577e-06 -5.261 -5.254 0.007 38.21
H2BO3- 8.874e-08 7.119e-08 -7.052 -7.148 -0.096 (0)
Br 1.759e-05
Br- 1.759e-05 1.374e-05 -4.755 -4.862 -0.107 24.08
C(4) 4.310e-03
HCO3- 3.818e-03 3.090e-03 -2.418 -2.510 -0.092 23.67
CO2 2.996e-04 3.029e-04 -3.523 -3.519 0.005 33.86
NaHCO3 6.435e-05 6.657e-05 -4.191 -4.177 0.015 31.83
MgHCO3+ 3.613e-05 2.868e-05 -4.442 -4.542 -0.100 5.22
FeHCO3+ 3.440e-05 2.760e-05 -4.463 -4.559 -0.096 (0)
CaHCO3+ 2.695e-05 2.198e-05 -4.569 -4.658 -0.089 122.24
CaCO3 1.320e-05 1.342e-05 -4.879 -4.872 0.007 -14.64
CO3-2 7.126e-06 3.059e-06 -5.147 -5.514 -0.367 -4.60
FeCO3 6.444e-06 6.554e-06 -5.191 -5.184 0.007 (0)
MgCO3 1.982e-06 2.016e-06 -5.703 -5.695 0.007 -17.08
MnHCO3+ 1.169e-06 9.412e-07 -5.932 -6.026 -0.094 (0)
MnCO3 8.165e-07 8.304e-07 -6.088 -6.081 0.007 (0)
KHCO3 1.752e-07 1.755e-07 -6.756 -6.756 0.001 40.94
(CO2)2 1.108e-09 1.127e-09 -8.955 -8.948 0.007 67.71
Ca 7.263e-03
Ca+2 7.206e-03 3.116e-03 -2.142 -2.506 -0.364 -17.78
CaHCO3+ 2.695e-05 2.198e-05 -4.569 -4.658 -0.089 122.24
CaSO4 1.554e-05 1.581e-05 -4.808 -4.801 0.007 6.99
CaCO3 1.320e-05 1.342e-05 -4.879 -4.872 0.007 -14.64
CaHPO4 1.550e-06 1.576e-06 -5.810 -5.802 0.007 (0)
CaPO4- 1.015e-07 8.215e-08 -6.994 -7.085 -0.092 (0)
CaH2PO4+ 5.641e-08 4.566e-08 -7.249 -7.340 -0.092 (0)
CaOH+ 1.772e-08 1.421e-08 -7.752 -7.847 -0.096 (0)
CaHSO4+ 4.057e-12 3.255e-12 -11.392 -11.487 -0.096 (0)
Cl 6.229e-02
Cl- 6.228e-02 4.931e-02 -1.206 -1.307 -0.101 17.80
FeCl+ 7.577e-06 6.079e-06 -5.120 -5.216 -0.096 (0)
MnCl+ 8.524e-07 6.865e-07 -6.069 -6.163 -0.094 -6.49
MnCl2 1.453e-08 1.478e-08 -7.838 -7.830 0.007 102.55
HCl 6.160e-10 6.620e-10 -9.210 -9.179 0.031 (0)
MnCl3- 2.492e-10 2.007e-10 -9.603 -9.698 -0.094 44.10
Fe(2) 2.516e-04
Fe+2 2.020e-04 8.930e-05 -3.695 -4.049 -0.354 -22.43
FeHCO3+ 3.440e-05 2.760e-05 -4.463 -4.559 -0.096 (0)
FeCl+ 7.577e-06 6.079e-06 -5.120 -5.216 -0.096 (0)
FeCO3 6.444e-06 6.554e-06 -5.191 -5.184 0.007 (0)
FeHPO4 4.025e-07 4.093e-07 -6.395 -6.388 0.007 (0)
FeOH+ 3.975e-07 3.201e-07 -6.401 -6.495 -0.094 (0)
FeSO4 3.920e-07 3.987e-07 -6.407 -6.399 0.007 33.20
FeH2PO4+ 3.979e-08 3.220e-08 -7.400 -7.492 -0.092 (0)
Fe(OH)2 2.626e-11 2.671e-11 -10.581 -10.573 0.007 (0)
FeHSO4+ 1.163e-13 9.328e-14 -12.934 -13.030 -0.096 (0)
Fe(OH)3- 3.015e-14 2.428e-14 -13.521 -13.615 -0.094 (0)
H(0) 2.065e-26
H2 1.033e-26 1.050e-26 -25.986 -25.979 0.007 28.62
K 1.954e-04
K+ 1.951e-04 1.541e-04 -3.710 -3.812 -0.102 8.76
KHCO3 1.752e-07 1.755e-07 -6.756 -6.756 0.001 40.94
KSO4- 8.466e-08 7.077e-08 -7.072 -7.150 -0.078 12.98
KHPO4- 4.274e-10 3.459e-10 -9.369 -9.461 -0.092 39.32
Mg 1.887e-03
Mg+2 1.843e-03 8.228e-04 -2.734 -3.085 -0.350 -20.84
MgHCO3+ 3.613e-05 2.868e-05 -4.442 -4.542 -0.100 5.22
MgSO4 4.836e-06 5.002e-06 -5.316 -5.301 0.015 -12.59
MgCO3 1.982e-06 2.016e-06 -5.703 -5.695 0.007 -17.08
MgHPO4 5.533e-07 5.628e-07 -6.257 -6.250 0.007 (0)
MgPO4- 3.615e-08 2.926e-08 -7.442 -7.534 -0.092 (0)
MgOH+ 3.433e-08 2.816e-08 -7.464 -7.550 -0.086 (0)
MgH2PO4+ 1.897e-08 1.536e-08 -7.722 -7.814 -0.092 (0)
Mg(SO4)2-2 1.374e-09 6.404e-10 -8.862 -9.194 -0.332 15.55
Mn(2) 1.060e-05
Mn+2 7.729e-06 3.417e-06 -5.112 -5.466 -0.354 -18.74
MnHCO3+ 1.169e-06 9.412e-07 -5.932 -6.026 -0.094 (0)
MnCl+ 8.524e-07 6.865e-07 -6.069 -6.163 -0.094 -6.49
MnCO3 8.165e-07 8.304e-07 -6.088 -6.081 0.007 (0)
MnSO4 1.486e-08 1.511e-08 -7.828 -7.821 0.007 28.55
MnCl2 1.453e-08 1.478e-08 -7.838 -7.830 0.007 102.55
MnOH+ 1.141e-09 9.187e-10 -8.943 -9.037 -0.094 (0)
MnCl3- 2.492e-10 2.007e-10 -9.603 -9.698 -0.094 44.10
Mn(NO3)2 2.691e-17 2.737e-17 -16.570 -16.563 0.007 44.59
Mn(OH)3- 1.397e-18 1.125e-18 -17.855 -17.949 -0.094 (0)
Mn(3) 8.943e-28
Mn+3 8.943e-28 1.870e-28 -27.049 -27.728 -0.680 (0)
N(-3) 1.792e-04
NH4+ 1.782e-04 1.380e-04 -3.749 -3.860 -0.111 17.58
NH3 9.206e-07 9.363e-07 -6.036 -6.029 0.007 23.79
NH4SO4- 5.084e-08 4.115e-08 -7.294 -7.386 -0.092 -4.27
N(3) 3.583e-07
NO2- 3.583e-07 2.799e-07 -6.446 -6.553 -0.107 24.42
N(5) 1.792e-06
NO3- 1.792e-06 1.400e-06 -5.747 -5.854 -0.107 28.40
Mn(NO3)2 2.691e-17 2.737e-17 -16.570 -16.563 0.007 44.59
Na 4.305e-02
Na+ 4.297e-02 3.463e-02 -1.367 -1.461 -0.094 -1.85
NaHCO3 6.435e-05 6.657e-05 -4.191 -4.177 0.015 31.83
NaSO4- 1.937e-05 1.570e-05 -4.713 -4.804 -0.091 -9.02
NaHPO4- 9.605e-08 7.775e-08 -7.017 -7.109 -0.092 38.26
NaOH 3.769e-19 3.834e-19 -18.424 -18.416 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.257 -44.250 0.007 29.36
P 6.482e-06
HPO4-2 2.738e-06 1.151e-06 -5.563 -5.939 -0.376 7.79
CaHPO4 1.550e-06 1.576e-06 -5.810 -5.802 0.007 (0)
H2PO4- 8.889e-07 7.195e-07 -6.051 -6.143 -0.092 33.72
MgHPO4 5.533e-07 5.628e-07 -6.257 -6.250 0.007 (0)
FeHPO4 4.025e-07 4.093e-07 -6.395 -6.388 0.007 (0)
CaPO4- 1.015e-07 8.215e-08 -6.994 -7.085 -0.092 (0)
NaHPO4- 9.605e-08 7.775e-08 -7.017 -7.109 -0.092 38.26
CaH2PO4+ 5.641e-08 4.566e-08 -7.249 -7.340 -0.092 (0)
FeH2PO4+ 3.979e-08 3.220e-08 -7.400 -7.492 -0.092 (0)
MgPO4- 3.615e-08 2.926e-08 -7.442 -7.534 -0.092 (0)
MgH2PO4+ 1.897e-08 1.536e-08 -7.722 -7.814 -0.092 (0)
KHPO4- 4.274e-10 3.459e-10 -9.369 -9.461 -0.092 39.32
PO4-3 8.999e-11 1.128e-11 -10.046 -10.948 -0.902 -20.55
H3PO4 3.283e-12 3.340e-12 -11.484 -11.476 0.007 46.67
S(6) 1.149e-04
SO4-2 7.465e-05 3.118e-05 -4.127 -4.506 -0.379 21.19
NaSO4- 1.937e-05 1.570e-05 -4.713 -4.804 -0.091 -9.02
CaSO4 1.554e-05 1.581e-05 -4.808 -4.801 0.007 6.99
MgSO4 4.836e-06 5.002e-06 -5.316 -5.301 0.015 -12.59
FeSO4 3.920e-07 3.987e-07 -6.407 -6.399 0.007 33.20
KSO4- 8.466e-08 7.077e-08 -7.072 -7.150 -0.078 12.98
NH4SO4- 5.084e-08 4.115e-08 -7.294 -7.386 -0.092 -4.27
MnSO4 1.486e-08 1.511e-08 -7.828 -7.821 0.007 28.55
Mg(SO4)2-2 1.374e-09 6.404e-10 -8.862 -9.194 -0.332 15.55
HSO4- 1.083e-10 8.688e-11 -9.965 -10.061 -0.096 39.51
CaHSO4+ 4.057e-12 3.255e-12 -11.392 -11.487 -0.096 (0)
FeHSO4+ 1.163e-13 9.328e-14 -12.934 -13.030 -0.096 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(286 K, 1 atm)
Anhydrite -2.86 -7.01 -4.16 CaSO4
Aragonite 0.25 -8.02 -8.27 CaCO3
Arcanite -10.08 -12.13 -2.05 K2SO4
Calcite 0.39 -8.02 -8.42 CaCO3
CO2(g) -2.20 -3.52 -1.32 CO2
Dolomite 0.30 -16.62 -16.92 CaMg(CO3)2
Epsomite -5.79 -7.60 -1.81 MgSO4:7H2O
Gypsum -2.42 -7.01 -4.59 CaSO4:2H2O
H2(g) -22.91 -25.98 -3.07 H2
H2O(g) -1.81 -0.00 1.81 H2O
Halite -4.33 -2.77 1.56 NaCl
Hausmannite -12.85 51.12 63.96 Mn3O4
Hexahydrite -6.01 -7.60 -1.58 MgSO4:6H2O
Hydroxyapatite 1.78 -0.59 -2.37 Ca5(PO4)3OH
Kieserite -6.33 -7.59 -1.26 MgSO4:H2O
Manganite -4.49 20.85 25.34 MnOOH
Melanterite -6.20 -8.56 -2.36 FeSO4:7H2O
Mirabilite -5.66 -7.44 -1.78 Na2SO4:10H2O
NH3(g) -8.07 -6.03 2.04 NH3
O2(g) -41.45 -44.25 -2.80 O2
Pyrochroite -5.79 9.41 15.20 Mn(OH)2
Pyrolusite -10.99 32.29 43.28 MnO2:H2O
Rhodochrosite 0.11 -10.98 -11.09 MnCO3
Siderite 1.25 -9.56 -10.82 FeCO3
Sylvite -5.96 -5.12 0.84 KCl
Thenardite -7.18 -7.43 -0.25 Na2SO4
Vivianite 1.95 -34.05 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 5. 3e5e5b83
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 2.036e-05 2.036e-05
Br 3.130e-07 3.130e-07
C(4) 3.656e-03 3.656e-03
Ca 1.967e-04 1.967e-04
Cl 1.439e-03 1.439e-03
Fe(2) 1.612e-06 1.612e-06
K 1.517e-04 1.517e-04
Mg 5.267e-04 5.267e-04
Mn 1.821e-07 1.821e-07
N(-3) 1.286e-05 1.286e-05
N(3) 2.143e-06 2.143e-06
N(5) 1.786e-06 1.786e-06
Na 3.351e-03 3.351e-03
P 6.460e-07 6.460e-07
S(6) 3.124e-05 3.124e-05
----------------------------Description of solution----------------------------
pH = 7.980
pe = 4.000
Specific Conductance (uS/cm, 11oC) = 350
Density (g/cm3) = 0.99992
Volume (L) = 1.00047
Viscosity (mPa s) = 1.27986
Activity of water = 1.000
Ionic strength (mol/kgw) = 5.733e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.580e-03
Total CO2 (mol/kg) = 3.656e-03
Temperature (oC) = 10.80
Electrical balance (eq) = -1.210e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.21
Iterations = 8 (48 overall)
Total H = 1.110161e+02
Total O = 5.551729e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.1916 0.2925
N(-3)/N(5) 5.6606 0.3189
N(3)/N(5) 7.0675 0.3982
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.266e-07 3.015e-07 -6.486 -6.521 -0.035 -4.90
H+ 1.124e-08 1.047e-08 -7.949 -7.980 -0.031 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.02
B 2.036e-05
H3BO3 1.948e-05 1.950e-05 -4.711 -4.710 0.001 37.90
H2BO3- 8.833e-07 8.164e-07 -6.054 -6.088 -0.034 (0)
Br 3.130e-07
Br- 3.130e-07 2.887e-07 -6.504 -6.540 -0.035 23.68
C(4) 3.656e-03
HCO3- 3.517e-03 3.258e-03 -2.454 -2.487 -0.033 23.02
CO2 9.734e-05 9.742e-05 -4.012 -4.011 0.000 33.71
MgHCO3+ 1.483e-05 1.370e-05 -4.829 -4.863 -0.034 4.98
CO3-2 1.407e-05 1.035e-05 -4.852 -4.985 -0.133 -5.92
NaHCO3 5.731e-06 5.746e-06 -5.242 -5.241 0.001 31.85
MgCO3 2.971e-06 2.975e-06 -5.527 -5.526 0.001 -17.07
CaCO3 2.018e-06 2.021e-06 -5.695 -5.694 0.001 -14.65
CaHCO3+ 9.973e-07 9.246e-07 -6.001 -6.034 -0.033 121.98
FeHCO3+ 2.883e-07 2.665e-07 -6.540 -6.574 -0.034 (0)
FeCO3 2.028e-07 2.031e-07 -6.693 -6.692 0.001 (0)
KHCO3 1.598e-07 1.598e-07 -6.796 -6.796 0.000 40.92
MnCO3 5.986e-08 5.994e-08 -7.223 -7.222 0.001 (0)
MnHCO3+ 2.287e-08 2.117e-08 -7.641 -7.674 -0.034 (0)
(CO2)2 1.046e-10 1.047e-10 -9.981 -9.980 0.001 67.41
Ca 1.967e-04
Ca+2 1.932e-04 1.421e-04 -3.714 -3.847 -0.133 -18.29
CaCO3 2.018e-06 2.021e-06 -5.695 -5.694 0.001 -14.65
CaHCO3+ 9.973e-07 9.246e-07 -6.001 -6.034 -0.033 121.98
CaSO4 4.690e-07 4.696e-07 -6.329 -6.328 0.001 6.83
CaHPO4 2.011e-08 2.014e-08 -7.697 -7.696 0.001 (0)
CaPO4- 3.709e-09 3.435e-09 -8.431 -8.464 -0.033 (0)
CaOH+ 2.436e-09 2.251e-09 -8.613 -8.648 -0.034 (0)
CaH2PO4+ 1.845e-10 1.708e-10 -9.734 -9.767 -0.033 (0)
CaHSO4+ 2.925e-14 2.703e-14 -13.534 -13.568 -0.034 (0)
Cl 1.439e-03
Cl- 1.439e-03 1.329e-03 -2.842 -2.876 -0.035 17.46
FeCl+ 1.624e-09 1.501e-09 -8.789 -8.824 -0.034 (0)
MnCl+ 4.264e-10 3.947e-10 -9.370 -9.404 -0.034 -7.75
HCl 5.207e-12 5.236e-12 -11.283 -11.281 0.002 (0)
MnCl2 2.287e-13 2.290e-13 -12.641 -12.640 0.001 107.68
MnCl3- 9.056e-17 8.382e-17 -16.043 -16.077 -0.034 43.88
Fe(2) 1.612e-06
Fe+2 1.107e-06 8.180e-07 -5.956 -6.087 -0.131 -23.12
FeHCO3+ 2.883e-07 2.665e-07 -6.540 -6.574 -0.034 (0)
FeCO3 2.028e-07 2.031e-07 -6.693 -6.692 0.001 (0)
FeOH+ 8.758e-09 8.106e-09 -8.058 -8.091 -0.034 (0)
FeSO4 2.299e-09 2.302e-09 -8.638 -8.638 0.001 37.59
FeCl+ 1.624e-09 1.501e-09 -8.789 -8.824 -0.034 (0)
FeHPO4 1.111e-09 1.112e-09 -8.954 -8.954 0.001 (0)
FeH2PO4+ 2.772e-11 2.567e-11 -10.557 -10.591 -0.033 (0)
Fe(OH)2 1.799e-12 1.801e-12 -11.745 -11.744 0.001 (0)
Fe(OH)3- 5.963e-15 5.519e-15 -14.225 -14.258 -0.034 (0)
FeHSO4+ 1.684e-16 1.556e-16 -15.774 -15.808 -0.034 (0)
H(0) 1.799e-27
H2 8.993e-28 9.005e-28 -27.046 -27.046 0.001 28.62
K 1.517e-04
K+ 1.515e-04 1.399e-04 -3.820 -3.854 -0.035 8.47
KHCO3 1.598e-07 1.598e-07 -6.796 -6.796 0.000 40.92
KSO4- 4.595e-08 4.267e-08 -7.338 -7.370 -0.032 12.52
KHPO4- 1.006e-10 9.315e-11 -9.998 -10.031 -0.033 39.36
Mg 5.267e-04
Mg+2 5.074e-04 3.746e-04 -3.295 -3.426 -0.132 -21.15
MgHCO3+ 1.483e-05 1.370e-05 -4.829 -4.863 -0.034 4.98
MgCO3 2.971e-06 2.975e-06 -5.527 -5.526 0.001 -17.07
MgSO4 1.408e-06 1.411e-06 -5.851 -5.850 0.001 -14.05
MgHPO4 7.169e-08 7.178e-08 -7.145 -7.144 0.001 (0)
MgOH+ 3.641e-08 3.379e-08 -7.439 -7.471 -0.033 (0)
MgPO4- 1.319e-08 1.222e-08 -7.880 -7.913 -0.033 (0)
MgH2PO4+ 6.193e-10 5.736e-10 -9.208 -9.241 -0.033 (0)
Mg(SO4)2-2 1.715e-10 1.276e-10 -9.766 -9.894 -0.128 1.03
Mn(2) 1.821e-07
Mn+2 9.867e-08 7.290e-08 -7.006 -7.137 -0.131 -20.61
MnCO3 5.986e-08 5.994e-08 -7.223 -7.222 0.001 (0)
MnHCO3+ 2.287e-08 2.117e-08 -7.641 -7.674 -0.034 (0)
MnCl+ 4.264e-10 3.947e-10 -9.370 -9.404 -0.034 -7.75
MnSO4 2.025e-10 2.028e-10 -9.694 -9.693 0.001 30.40
MnOH+ 5.733e-11 5.307e-11 -10.242 -10.275 -0.034 (0)
MnCl2 2.287e-13 2.290e-13 -12.641 -12.640 0.001 107.68
MnCl3- 9.056e-17 8.382e-17 -16.043 -16.077 -0.034 43.88
Mn(OH)3- 1.087e-18 1.006e-18 -17.964 -17.997 -0.034 (0)
Mn(NO3)2 8.127e-19 8.138e-19 -18.090 -18.089 0.001 45.67
Mn(3) 4.841e-30
Mn+3 4.841e-30 2.553e-30 -29.315 -29.593 -0.278 (0)
N(-3) 1.286e-05
NH4+ 1.263e-05 1.164e-05 -4.898 -4.934 -0.036 17.16
NH3 2.203e-07 2.205e-07 -6.657 -6.656 0.001 23.57
NH4SO4- 2.318e-09 2.149e-09 -8.635 -8.668 -0.033 -17.88
N(3) 2.143e-06
NO2- 2.143e-06 1.976e-06 -5.669 -5.704 -0.035 24.00
N(5) 1.786e-06
NO3- 1.786e-06 1.647e-06 -5.748 -5.783 -0.035 27.81
Mn(NO3)2 8.127e-19 8.138e-19 -18.090 -18.089 0.001 45.67
Na 3.351e-03
Na+ 3.344e-03 3.093e-03 -2.476 -2.510 -0.034 -2.35
NaHCO3 5.731e-06 5.746e-06 -5.242 -5.241 0.001 31.85
NaSO4- 9.743e-07 9.025e-07 -6.011 -6.045 -0.033 -20.11
NaHPO4- 2.224e-09 2.060e-09 -8.653 -8.686 -0.033 34.18
NaOH 9.314e-20 9.326e-20 -19.031 -19.030 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -43.102 -43.101 0.001 29.04
P 6.460e-07
HPO4-2 4.654e-07 3.415e-07 -6.332 -6.467 -0.134 7.15
MgHPO4 7.169e-08 7.178e-08 -7.145 -7.144 0.001 (0)
H2PO4- 6.761e-08 6.262e-08 -7.170 -7.203 -0.033 33.55
CaHPO4 2.011e-08 2.014e-08 -7.697 -7.696 0.001 (0)
MgPO4- 1.319e-08 1.222e-08 -7.880 -7.913 -0.033 (0)
CaPO4- 3.709e-09 3.435e-09 -8.431 -8.464 -0.033 (0)
NaHPO4- 2.224e-09 2.060e-09 -8.653 -8.686 -0.033 34.18
FeHPO4 1.111e-09 1.112e-09 -8.954 -8.954 0.001 (0)
MgH2PO4+ 6.193e-10 5.736e-10 -9.208 -9.241 -0.033 (0)
CaH2PO4+ 1.845e-10 1.708e-10 -9.734 -9.767 -0.033 (0)
KHPO4- 1.006e-10 9.315e-11 -9.998 -10.031 -0.033 39.36
FeH2PO4+ 2.772e-11 2.567e-11 -10.557 -10.591 -0.033 (0)
PO4-3 2.224e-11 1.092e-11 -10.653 -10.962 -0.309 -21.80
H3PO4 8.071e-14 8.082e-14 -13.093 -13.092 0.001 46.45
S(6) 3.124e-05
SO4-2 2.834e-05 2.079e-05 -4.548 -4.682 -0.135 14.54
MgSO4 1.408e-06 1.411e-06 -5.851 -5.850 0.001 -14.05
NaSO4- 9.743e-07 9.025e-07 -6.011 -6.045 -0.033 -20.11
CaSO4 4.690e-07 4.696e-07 -6.329 -6.328 0.001 6.83
KSO4- 4.595e-08 4.267e-08 -7.338 -7.370 -0.032 12.52
NH4SO4- 2.318e-09 2.149e-09 -8.635 -8.668 -0.033 -17.88
FeSO4 2.299e-09 2.302e-09 -8.638 -8.638 0.001 37.59
MnSO4 2.025e-10 2.028e-10 -9.694 -9.693 0.001 30.40
Mg(SO4)2-2 1.715e-10 1.276e-10 -9.766 -9.894 -0.128 1.03
HSO4- 1.712e-11 1.582e-11 -10.766 -10.801 -0.034 39.03
CaHSO4+ 2.925e-14 2.703e-14 -13.534 -13.568 -0.034 (0)
FeHSO4+ 1.684e-16 1.556e-16 -15.774 -15.808 -0.034 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -4.40 -8.53 -4.13 CaSO4
Aragonite -0.57 -8.83 -8.26 CaCO3
Arcanite -10.30 -12.39 -2.10 K2SO4
Calcite -0.43 -8.83 -8.41 CaCO3
CO2(g) -2.73 -4.01 -1.28 CO2
Dolomite -0.36 -17.24 -16.89 CaMg(CO3)2
Epsomite -6.28 -8.11 -1.83 MgSO4:7H2O
Gypsum -3.93 -8.53 -4.60 CaSO4:2H2O
H2(g) -23.99 -27.05 -3.06 H2
H2O(g) -1.89 -0.00 1.89 H2O
Halite -6.94 -5.39 1.56 NaCl
Hausmannite -14.29 50.43 64.72 Mn3O4
Hexahydrite -6.52 -8.11 -1.59 MgSO4:6H2O
Hydroxyapatite -4.62 -6.72 -2.10 Ca5(PO4)3OH
Kieserite -6.81 -8.11 -1.30 MgSO4:H2O
Manganite -4.54 20.80 25.34 MnOOH
Melanterite -8.37 -10.77 -2.40 FeSO4:7H2O
Mirabilite -7.78 -9.70 -1.92 Na2SO4:10H2O
NH3(g) -8.77 -6.66 2.11 NH3
O2(g) -40.33 -43.10 -2.77 O2
Pyrochroite -6.38 8.82 15.20 Mn(OH)2
Pyrolusite -10.98 32.78 43.77 MnO2:H2O
Rhodochrosite -1.04 -12.12 -11.08 MnCO3
Siderite -0.27 -11.07 -10.80 FeCO3
Sylvite -7.56 -6.73 0.83 KCl
Thenardite -9.47 -9.70 -0.23 Na2SO4
Vivianite -4.19 -40.19 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 6. a03ace20
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 5.551e-06 5.551e-06
Br 3.129e-07 3.129e-07
Ca 2.441e-03 2.441e-03
Cl 3.667e-04 3.667e-04
Fe(2) 5.552e-05 5.552e-05
K 6.113e-05 6.113e-05
Mg 4.320e-04 4.320e-04
Mn 2.913e-06 2.913e-06
N(-3) 2.356e-04 2.356e-04
N(3) 3.570e-07 3.570e-07
N(5) 1.785e-06 1.785e-06
Na 6.874e-04 6.874e-04
P 9.687e-07 9.687e-07
S(6) 1.770e-04 1.770e-04
----------------------------Description of solution----------------------------
pH = 8.820
pe = 4.000
Specific Conductance (uS/cm, 11oC) = 286
Density (g/cm3) = 0.99977
Volume (L) = 1.00039
Viscosity (mPa s) = 1.25747
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.736e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.466e-05
Temperature (oC) = 11.40
Electrical balance (eq) = 6.087e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 82.22
Iterations = 7 (55 overall)
Total H = 1.110134e+02
Total O = 5.550696e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 3.7000 0.2089
N(-3)/N(5) 4.4202 0.2496
N(3)/N(5) 6.5810 0.3715
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.397e-06 2.199e-06 -5.620 -5.658 -0.037 -4.85
H+ 1.633e-09 1.514e-09 -8.787 -8.820 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
B 5.551e-06
H3BO3 4.207e-06 4.213e-06 -5.376 -5.375 0.001 37.97
H2BO3- 1.344e-06 1.235e-06 -5.871 -5.908 -0.037 (0)
Br 3.129e-07
Br- 3.129e-07 2.868e-07 -6.505 -6.542 -0.038 23.74
Ca 2.441e-03
Ca+2 2.412e-03 1.734e-03 -2.618 -2.761 -0.143 -18.25
CaSO4 2.804e-05 2.808e-05 -4.552 -4.552 0.001 6.87
CaPO4- 2.509e-07 2.311e-07 -6.601 -6.636 -0.036 (0)
CaOH+ 2.069e-07 1.901e-07 -6.684 -6.721 -0.037 (0)
CaHPO4 1.931e-07 1.934e-07 -6.714 -6.714 0.001 (0)
CaH2PO4+ 2.566e-10 2.364e-10 -9.591 -9.626 -0.036 (0)
CaHSO4+ 2.559e-13 2.351e-13 -12.592 -12.629 -0.037 (0)
Cl 3.667e-04
Cl- 3.667e-04 3.366e-04 -3.436 -3.473 -0.037 17.51
FeCl+ 1.900e-08 1.746e-08 -7.721 -7.758 -0.037 (0)
MnCl+ 3.090e-09 2.843e-09 -8.510 -8.546 -0.036 -7.48
MnCl2 4.171e-13 4.178e-13 -12.380 -12.379 0.001 106.54
HCl 1.897e-13 1.910e-13 -12.722 -12.719 0.003 (0)
MnCl3- 4.209e-17 3.873e-17 -16.376 -16.412 -0.036 43.87
Fe(2) 5.552e-05
Fe+2 5.199e-05 3.757e-05 -4.284 -4.425 -0.141 -23.04
FeOH+ 2.941e-06 2.706e-06 -5.532 -5.568 -0.036 (0)
FeSO4 5.209e-07 5.218e-07 -6.283 -6.283 0.001 36.61
FeHPO4 3.964e-08 3.970e-08 -7.402 -7.401 0.001 (0)
FeCl+ 1.900e-08 1.746e-08 -7.721 -7.758 -0.037 (0)
Fe(OH)2 4.399e-09 4.406e-09 -8.357 -8.356 0.001 (0)
FeH2PO4+ 1.433e-10 1.320e-10 -9.844 -9.880 -0.036 (0)
Fe(OH)3- 1.022e-10 9.402e-11 -9.991 -10.027 -0.036 (0)
FeHSO4+ 5.546e-15 5.095e-15 -14.256 -14.293 -0.037 (0)
H(0) 3.732e-29
H2 1.866e-29 1.869e-29 -28.729 -28.728 0.001 28.62
K 6.113e-05
K+ 6.104e-05 5.601e-05 -4.214 -4.252 -0.037 8.50
KSO4- 9.024e-08 8.335e-08 -7.045 -7.079 -0.034 12.62
KHPO4- 3.148e-11 2.899e-11 -10.502 -10.538 -0.036 39.31
Mg 4.320e-04
Mg+2 4.259e-04 3.075e-04 -3.371 -3.512 -0.141 -21.16
MgSO4 5.721e-06 5.739e-06 -5.243 -5.241 0.001 -13.73
MgOH+ 2.207e-07 2.037e-07 -6.656 -6.691 -0.035 (0)
MgPO4- 6.003e-08 5.529e-08 -7.222 -7.257 -0.036 (0)
MgHPO4 4.630e-08 4.637e-08 -7.334 -7.334 0.001 (0)
Mg(SO4)2-2 3.429e-09 2.498e-09 -8.465 -8.602 -0.138 1.98
MgH2PO4+ 5.797e-11 5.339e-11 -10.237 -10.273 -0.036 (0)
Mn(2) 2.913e-06
Mn+2 2.869e-06 2.073e-06 -5.542 -5.683 -0.141 -20.49
MnSO4 2.843e-08 2.847e-08 -7.546 -7.546 0.001 29.99
MnOH+ 1.198e-08 1.102e-08 -7.922 -7.958 -0.036 (0)
MnCl+ 3.090e-09 2.843e-09 -8.510 -8.546 -0.036 -7.48
MnCl2 4.171e-13 4.178e-13 -12.380 -12.379 0.001 106.54
Mn(OH)3- 1.030e-14 9.475e-15 -13.987 -14.023 -0.036 (0)
MnCl3- 4.209e-17 3.873e-17 -16.376 -16.412 -0.036 43.87
Mn(NO3)2 2.277e-17 2.281e-17 -16.643 -16.642 0.001 45.43
Mn(3) 1.584e-28
Mn+3 1.584e-28 7.995e-29 -27.800 -28.097 -0.297 (0)
N(-3) 2.356e-04
NH4+ 2.092e-04 1.915e-04 -3.679 -3.718 -0.038 17.21
NH3 2.626e-05 2.630e-05 -4.581 -4.580 0.001 23.62
NH4SO4- 1.900e-07 1.751e-07 -6.721 -6.757 -0.035 -16.78
N(3) 3.570e-07
NO2- 3.570e-07 3.272e-07 -6.447 -6.485 -0.038 24.07
N(5) 1.785e-06
NO3- 1.785e-06 1.636e-06 -5.748 -5.786 -0.038 27.91
Mn(NO3)2 2.277e-17 2.281e-17 -16.643 -16.642 0.001 45.43
Na 6.874e-04
Na+ 6.864e-04 6.313e-04 -3.163 -3.200 -0.036 -2.29
NaSO4- 9.825e-07 9.050e-07 -6.008 -6.043 -0.036 -19.45
NaHPO4- 3.548e-10 3.267e-10 -9.450 -9.486 -0.036 34.23
NaOH 1.386e-19 1.388e-19 -18.858 -18.858 0.001 (0)
O(0) 6.001e-40
O2 3.000e-40 3.005e-40 -39.523 -39.522 0.001 29.11
P 9.687e-07
HPO4-2 3.702e-07 2.654e-07 -6.432 -6.576 -0.144 7.17
CaPO4- 2.509e-07 2.311e-07 -6.601 -6.636 -0.036 (0)
CaHPO4 1.931e-07 1.934e-07 -6.714 -6.714 0.001 (0)
MgPO4- 6.003e-08 5.529e-08 -7.222 -7.257 -0.036 (0)
MgHPO4 4.630e-08 4.637e-08 -7.334 -7.334 0.001 (0)
FeHPO4 3.964e-08 3.970e-08 -7.402 -7.401 0.001 (0)
H2PO4- 7.611e-09 7.009e-09 -8.119 -8.154 -0.036 33.54
NaHPO4- 3.548e-10 3.267e-10 -9.450 -9.486 -0.036 34.23
CaH2PO4+ 2.566e-10 2.364e-10 -9.591 -9.626 -0.036 (0)
FeH2PO4+ 1.433e-10 1.320e-10 -9.844 -9.880 -0.036 (0)
PO4-3 1.280e-10 5.947e-11 -9.893 -10.226 -0.333 -21.79
MgH2PO4+ 5.797e-11 5.339e-11 -10.237 -10.273 -0.036 (0)
KHPO4- 3.148e-11 2.899e-11 -10.502 -10.538 -0.036 39.31
H3PO4 1.316e-15 1.318e-15 -14.881 -14.880 0.001 46.50
S(6) 1.770e-04
SO4-2 1.414e-04 1.013e-04 -3.849 -3.994 -0.145 14.90
CaSO4 2.804e-05 2.808e-05 -4.552 -4.552 0.001 6.87
MgSO4 5.721e-06 5.739e-06 -5.243 -5.241 0.001 -13.73
NaSO4- 9.825e-07 9.050e-07 -6.008 -6.043 -0.036 -19.45
FeSO4 5.209e-07 5.218e-07 -6.283 -6.283 0.001 36.61
NH4SO4- 1.900e-07 1.751e-07 -6.721 -6.757 -0.035 -16.78
KSO4- 9.024e-08 8.335e-08 -7.045 -7.079 -0.034 12.62
MnSO4 2.843e-08 2.847e-08 -7.546 -7.546 0.001 29.99
Mg(SO4)2-2 3.429e-09 2.498e-09 -8.465 -8.602 -0.138 1.98
HSO4- 1.228e-11 1.128e-11 -10.911 -10.948 -0.037 39.10
CaHSO4+ 2.559e-13 2.351e-13 -12.592 -12.629 -0.037 (0)
FeHSO4+ 5.546e-15 5.095e-15 -14.256 -14.293 -0.037 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(284 K, 1 atm)
Anhydrite -2.62 -6.76 -4.14 CaSO4
Arcanite -10.41 -12.50 -2.08 K2SO4
Epsomite -5.68 -7.51 -1.82 MgSO4:7H2O
Gypsum -2.16 -6.76 -4.60 CaSO4:2H2O
H2(g) -25.67 -28.73 -3.06 H2
H2O(g) -1.87 -0.00 1.87 H2O
Halite -8.23 -6.67 1.56 NaCl
Hausmannite -3.05 61.51 64.56 Mn3O4
Hexahydrite -5.92 -7.51 -1.59 MgSO4:6H2O
Hydroxyapatite 3.90 1.75 -2.15 Ca5(PO4)3OH
Kieserite -6.21 -7.51 -1.29 MgSO4:H2O
Manganite -0.56 24.78 25.34 MnOOH
Melanterite -6.03 -8.42 -2.39 FeSO4:7H2O
Mirabilite -8.50 -10.39 -1.89 Na2SO4:10H2O
NH3(g) -6.68 -4.58 2.10 NH3
O2(g) -36.74 -39.52 -2.78 O2
Pyrochroite -3.24 11.96 15.20 Mn(OH)2
Pyrolusite -6.06 37.60 43.66 MnO2:H2O
Sylvite -8.55 -7.72 0.83 KCl
Thenardite -10.16 -10.39 -0.24 Na2SO4
Vivianite 2.27 -33.73 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
Initial solution 7. e127a3ca
-----------------------------Solution composition------------------------------
Elements Molality Moles
B 5.555e-06 5.555e-06
Br 2.255e-06 2.255e-06
C(4) 4.707e-03 4.707e-03
Ca 1.346e-03 1.346e-03
Cl 8.187e-03 8.187e-03
Fe(2) 5.018e-05 5.018e-05
K 5.426e-05 5.426e-05
Mg 3.162e-04 3.162e-04
Mn 1.330e-05 1.330e-05
N(-3) 3.144e-04 3.144e-04
N(3) 3.573e-07 3.573e-07
N(5) 1.786e-06 1.786e-06
Na 8.359e-03 8.359e-03
P 1.551e-05 1.551e-05
S(6) 6.355e-05 6.355e-05
----------------------------Description of solution----------------------------
pH = 7.590
pe = 4.000
Specific Conductance (uS/cm, 11oC) = 958
Density (g/cm3) = 1.00027
Volume (L) = 1.00058
Viscosity (mPa s) = 1.28625
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.414e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.456e-03
Total CO2 (mol/kg) = 4.707e-03
Temperature (oC) = 10.70
Electrical balance (eq) = -6.116e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.47
Iterations = 9 (64 overall)
Total H = 1.110181e+02
Total O = 5.552039e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.3564 0.3017
N(-3)/N(5) 5.9804 0.3368
N(3)/N(5) 7.8525 0.4422
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.373e-07 1.217e-07 -6.862 -6.915 -0.052 -4.87
H+ 2.844e-08 2.570e-08 -7.546 -7.590 -0.044 0.00
H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.02
B 5.555e-06
H3BO3 5.450e-06 5.468e-06 -5.264 -5.262 0.001 37.89
H2BO3- 1.046e-07 9.307e-08 -6.980 -7.031 -0.051 (0)
Br 2.255e-06
Br- 2.255e-06 1.995e-06 -5.647 -5.700 -0.053 23.71
C(4) 4.707e-03
HCO3- 4.357e-03 3.892e-03 -2.361 -2.410 -0.049 23.05
CO2 2.858e-04 2.864e-04 -3.544 -3.543 0.001 33.70
NaHCO3 1.633e-05 1.644e-05 -4.787 -4.784 0.003 31.85
FeHCO3+ 1.017e-05 9.045e-06 -4.993 -5.044 -0.051 (0)
MgHCO3+ 9.595e-06 8.526e-06 -5.018 -5.069 -0.051 5.00
CO3-2 7.888e-06 5.024e-06 -5.103 -5.299 -0.196 -5.78
CaHCO3+ 7.296e-06 6.531e-06 -5.137 -5.185 -0.048 122.00
CaCO3 5.803e-06 5.822e-06 -5.236 -5.235 0.001 -14.65
FeCO3 2.792e-06 2.801e-06 -5.554 -5.553 0.001 (0)
MnCO3 2.221e-06 2.228e-06 -5.653 -5.652 0.001 (0)
MnHCO3+ 2.171e-06 1.937e-06 -5.663 -5.713 -0.050 (0)
MgCO3 7.484e-07 7.509e-07 -6.126 -6.124 0.001 -17.07
KHCO3 6.545e-08 6.547e-08 -7.184 -7.184 0.000 40.92
(CO2)2 8.984e-10 9.013e-10 -9.047 -9.045 0.001 67.40
Ca 1.346e-03
Ca+2 1.326e-03 8.441e-04 -2.877 -3.074 -0.196 -18.19
CaHCO3+ 7.296e-06 6.531e-06 -5.137 -5.185 -0.048 122.00
CaCO3 5.803e-06 5.822e-06 -5.236 -5.235 0.001 -14.65
CaSO4 4.533e-06 4.548e-06 -5.344 -5.342 0.001 6.83
CaHPO4 2.000e-06 2.007e-06 -5.699 -5.697 0.001 (0)
CaPO4- 1.558e-07 1.392e-07 -6.807 -6.856 -0.049 (0)
CaH2PO4+ 4.682e-08 4.182e-08 -7.330 -7.379 -0.049 (0)
CaOH+ 6.124e-09 5.448e-09 -8.213 -8.264 -0.051 (0)
CaHSO4+ 7.215e-13 6.418e-13 -12.142 -12.193 -0.051 (0)
Cl 8.187e-03
Cl- 8.186e-03 7.268e-03 -2.087 -2.139 -0.052 17.49
FeCl+ 2.621e-07 2.331e-07 -6.582 -6.632 -0.051 (0)
MnCl+ 1.853e-07 1.653e-07 -6.732 -6.782 -0.050 -7.76
MnCl2 5.228e-10 5.245e-10 -9.282 -9.280 0.001 107.88
HCl 6.936e-11 7.033e-11 -10.159 -10.153 0.006 (0)
MnCl3- 1.177e-12 1.050e-12 -11.929 -11.979 -0.050 43.93
Fe(2) 5.018e-05
Fe+2 3.618e-05 2.324e-05 -4.441 -4.634 -0.192 -23.02
FeHCO3+ 1.017e-05 9.045e-06 -4.993 -5.044 -0.051 (0)
FeCO3 2.792e-06 2.801e-06 -5.554 -5.553 0.001 (0)
FeHPO4 5.295e-07 5.312e-07 -6.276 -6.275 0.001 (0)
FeCl+ 2.621e-07 2.331e-07 -6.582 -6.632 -0.051 (0)
FeSO4 1.061e-07 1.065e-07 -6.974 -6.973 0.001 37.75
FeOH+ 1.043e-07 9.303e-08 -6.982 -7.031 -0.050 (0)
FeH2PO4+ 3.371e-08 3.012e-08 -7.472 -7.521 -0.049 (0)
Fe(OH)2 8.311e-12 8.338e-12 -11.080 -11.079 0.001 (0)
FeHSO4+ 1.987e-14 1.767e-14 -13.702 -13.753 -0.051 (0)
Fe(OH)3- 1.165e-14 1.040e-14 -13.934 -13.983 -0.050 (0)
H(0) 1.083e-26
H2 5.414e-27 5.432e-27 -26.266 -26.265 0.001 28.62
K 5.426e-05
K+ 5.417e-05 4.806e-05 -4.266 -4.318 -0.052 8.50
KHCO3 6.545e-08 6.547e-08 -7.184 -7.184 0.000 40.92
KSO4- 2.660e-08 2.391e-08 -7.575 -7.621 -0.046 12.53
KHPO4- 6.023e-10 5.380e-10 -9.220 -9.269 -0.049 39.42
Mg 3.162e-04
Mg+2 3.039e-04 1.951e-04 -3.517 -3.710 -0.193 -21.04
MgHCO3+ 9.595e-06 8.526e-06 -5.018 -5.069 -0.051 5.00
MgSO4 1.188e-06 1.196e-06 -5.925 -5.922 0.003 -14.10
MgCO3 7.484e-07 7.509e-07 -6.126 -6.124 0.001 -17.07
MgHPO4 6.252e-07 6.272e-07 -6.204 -6.203 0.001 (0)
MgPO4- 4.858e-08 4.339e-08 -7.314 -7.363 -0.049 (0)
MgH2PO4+ 1.378e-08 1.231e-08 -7.861 -7.910 -0.049 (0)
MgOH+ 7.913e-09 7.096e-09 -8.102 -8.149 -0.047 (0)
Mg(SO4)2-2 2.711e-10 1.767e-10 -9.567 -9.753 -0.186 5.69
Mn(2) 1.330e-05
Mn+2 8.694e-06 5.584e-06 -5.061 -5.253 -0.192 -20.07
MnCO3 2.221e-06 2.228e-06 -5.653 -5.652 0.001 (0)
MnHCO3+ 2.171e-06 1.937e-06 -5.663 -5.713 -0.050 (0)
MnCl+ 1.853e-07 1.653e-07 -6.732 -6.782 -0.050 -7.76
MnSO4 2.520e-08 2.528e-08 -7.599 -7.597 0.001 30.47
MnOH+ 1.839e-09 1.641e-09 -8.735 -8.785 -0.050 (0)
MnCl2 5.228e-10 5.245e-10 -9.282 -9.280 0.001 107.88
MnCl3- 1.177e-12 1.050e-12 -11.929 -11.979 -0.050 43.93
Mn(NO3)2 5.727e-17 5.746e-17 -16.242 -16.241 0.001 45.71
Mn(OH)3- 5.835e-18 5.205e-18 -17.234 -17.284 -0.050 (0)
Mn(3) 4.781e-28
Mn+3 4.781e-28 1.924e-28 -27.320 -27.716 -0.395 (0)
N(-3) 3.144e-04
NH4+ 3.122e-04 2.757e-04 -3.506 -3.560 -0.054 17.20
NH3 2.104e-06 2.111e-06 -5.677 -5.675 0.001 23.57
NH4SO4- 9.254e-08 8.278e-08 -7.034 -7.082 -0.048 -14.74
N(3) 3.573e-07
NO2- 3.573e-07 3.162e-07 -6.447 -6.500 -0.053 24.03
N(5) 1.786e-06
NO3- 1.786e-06 1.581e-06 -5.748 -5.801 -0.053 27.84
Mn(NO3)2 5.727e-17 5.746e-17 -16.242 -16.241 0.001 45.71
Na 8.359e-03
Na+ 8.338e-03 7.431e-03 -2.079 -2.129 -0.050 -2.30
NaHCO3 1.633e-05 1.644e-05 -4.787 -4.784 0.003 31.85
NaSO4- 3.953e-06 3.532e-06 -5.403 -5.452 -0.049 -17.15
NaHPO4- 9.312e-08 8.319e-08 -7.031 -7.080 -0.049 34.69
NaOH 9.016e-20 9.045e-20 -19.045 -19.044 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -44.699 -44.698 0.001 29.03
P 1.551e-05
HPO4-2 9.068e-06 5.741e-06 -5.042 -5.241 -0.199 7.29
H2PO4- 2.894e-06 2.586e-06 -5.538 -5.587 -0.049 33.59
CaHPO4 2.000e-06 2.007e-06 -5.699 -5.697 0.001 (0)
MgHPO4 6.252e-07 6.272e-07 -6.204 -6.203 0.001 (0)
FeHPO4 5.295e-07 5.312e-07 -6.276 -6.275 0.001 (0)
CaPO4- 1.558e-07 1.392e-07 -6.807 -6.856 -0.049 (0)
NaHPO4- 9.312e-08 8.319e-08 -7.031 -7.080 -0.049 34.69
MgPO4- 4.858e-08 4.339e-08 -7.314 -7.363 -0.049 (0)
CaH2PO4+ 4.682e-08 4.182e-08 -7.330 -7.379 -0.049 (0)
FeH2PO4+ 3.371e-08 3.012e-08 -7.472 -7.521 -0.049 (0)
MgH2PO4+ 1.378e-08 1.231e-08 -7.861 -7.910 -0.049 (0)
KHPO4- 6.023e-10 5.380e-10 -9.220 -9.269 -0.049 39.42
PO4-3 2.159e-10 7.458e-11 -9.666 -10.127 -0.462 -21.47
H3PO4 8.154e-12 8.181e-12 -11.089 -11.087 0.001 46.44
S(6) 6.355e-05
SO4-2 5.363e-05 3.391e-05 -4.271 -4.470 -0.199 15.90
CaSO4 4.533e-06 4.548e-06 -5.344 -5.342 0.001 6.83
NaSO4- 3.953e-06 3.532e-06 -5.403 -5.452 -0.049 -17.15
MgSO4 1.188e-06 1.196e-06 -5.925 -5.922 0.003 -14.10
FeSO4 1.061e-07 1.065e-07 -6.974 -6.973 0.001 37.75
NH4SO4- 9.254e-08 8.278e-08 -7.034 -7.082 -0.048 -14.74
KSO4- 2.660e-08 2.391e-08 -7.575 -7.621 -0.046 12.53
MnSO4 2.520e-08 2.528e-08 -7.599 -7.597 0.001 30.47
Mg(SO4)2-2 2.711e-10 1.767e-10 -9.567 -9.753 -0.186 5.69
HSO4- 7.110e-11 6.324e-11 -10.148 -10.199 -0.051 39.05
CaHSO4+ 7.215e-13 6.418e-13 -12.142 -12.193 -0.051 (0)
FeHSO4+ 1.987e-14 1.767e-14 -13.702 -13.753 -0.051 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -3.41 -7.54 -4.13 CaSO4
Aragonite -0.11 -8.37 -8.26 CaCO3
Arcanite -11.01 -13.11 -2.10 K2SO4
Calcite 0.03 -8.37 -8.41 CaCO3
CO2(g) -2.26 -3.54 -1.28 CO2
Dolomite -0.49 -17.38 -16.89 CaMg(CO3)2
Epsomite -6.35 -8.18 -1.83 MgSO4:7H2O
Gypsum -2.95 -7.54 -4.60 CaSO4:2H2O
H2(g) -23.21 -26.27 -3.06 H2
H2O(g) -1.89 -0.00 1.89 H2O
Halite -5.83 -4.27 1.56 NaCl
Hausmannite -11.79 52.96 64.75 Mn3O4
Hexahydrite -6.59 -8.18 -1.59 MgSO4:6H2O
Hydroxyapatite 1.35 -0.73 -2.09 Ca5(PO4)3OH
Kieserite -6.88 -8.18 -1.30 MgSO4:H2O
Manganite -3.82 21.52 25.34 MnOOH
Melanterite -6.70 -9.10 -2.40 FeSO4:7H2O
Mirabilite -6.80 -8.73 -1.93 Na2SO4:10H2O
NH3(g) -7.79 -5.68 2.11 NH3
O2(g) -41.93 -44.70 -2.77 O2
Pyrochroite -5.27 9.93 15.20 Mn(OH)2
Pyrolusite -10.68 33.11 43.78 MnO2:H2O
Rhodochrosite 0.53 -10.55 -11.08 MnCO3
Siderite 0.87 -9.93 -10.80 FeCO3
Sylvite -7.28 -6.46 0.82 KCl
Thenardite -8.50 -8.73 -0.23 Na2SO4
Vivianite 1.84 -34.16 -36.00 Fe3(PO4)2:8H2O
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
---------------------------------
End of Run after 1.50804 Seconds.
---------------------------------sims <- geosalz.phreeqc::read_simulations(phreeqc_output)
str(sims)
#> List of 3
#> $ end_of_simulations_seconds: num 1.51
#> $ input : tibble [117 × 7] (S3: tbl_df/tbl/data.frame)
#> ..$ simulation_id: int [1:117] 1 1 1 1 1 1 1 1 1 1 ...
#> ..$ dataset_name : chr [1:117] "Test Dataset" "Test Dataset" "Test Dataset" "Test Dataset" ...
#> ..$ solution_id : chr [1:117] "1" "1" "1" "1" ...
#> ..$ solution_name: chr [1:117] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ parameter : chr [1:117] "temp" "pH" "Fe(2)" "Mn" ...
#> ..$ value : num [1:117] 12.5 7.79 0.98 0.37 177 101 7.26 16.3 1.32 0.1 ...
#> ..$ unit : chr [1:117] "" "" "ppm" "ppm" ...
#> $ output : tibble [5 × 2] (S3: tbl_df/tbl/data.frame)
#> ..$ simulation_id: int [1:5] 1 1 1 1 1
#> ..$ solutions :List of 5
#> .. ..$ solution_composition : tibble [104 × 5] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:104] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name: chr [1:104] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ elements : chr [1:104] "B" "Br" "C(4)" "Ca" ...
#> .. .. ..$ molality : num [1:104] 9.25e-07 7.51e-07 2.90e-03 2.52e-03 9.88e-04 ...
#> .. .. ..$ moles : num [1:104] 9.25e-07 7.51e-07 2.90e-03 2.52e-03 9.88e-04 ...
#> .. ..$ description_of_solution: tibble [118 × 4] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:118] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name: chr [1:118] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ parameter : chr [1:118] "pH" "pe" "Specific Conductance (uS/cm, 12oC)" "Density (g/cm3)" ...
#> .. .. ..$ value : chr [1:118] "7.790" "4.000" "490" "0.99984" ...
#> .. ..$ redox_couples : tibble [21 × 5] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:21] "1" "1" "1" "2" ...
#> .. .. ..$ solution_name: chr [1:21] "30a9e918" "30a9e918" "30a9e918" "1a0885dd" ...
#> .. .. ..$ redox_couple : chr [1:21] "N(-3)/N(3)" "N(-3)/N(5)" "N(3)/N(5)" "N(-3)/N(3)" ...
#> .. .. ..$ pe : num [1:21] 5.25 5.82 7.55 5.23 5.84 ...
#> .. .. ..$ eh_volts : num [1:21] 0.297 0.33 0.428 0.295 0.33 ...
#> .. ..$ distribution_of_species: tibble [739 × 10] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:739] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name : chr [1:739] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ element : chr [1:739] "" "" "" "B" ...
#> .. .. ..$ species : chr [1:739] "OH-" "H+" "H2O" "H3BO3" ...
#> .. .. ..$ molality : chr [1:739] "2.499e-07" "1.770e-08" "5.551e+01" "8.977e-07" ...
#> .. .. ..$ activity : chr [1:739] "2.258e-07" "1.622e-08" "9.999e-01" "8.997e-07" ...
#> .. .. ..$ log_molality : chr [1:739] "-6.602" "-7.752" "1.744" "-6.047" ...
#> .. .. ..$ log_activity : chr [1:739] "-6.646" "-7.790" "-0.000" "-6.046" ...
#> .. .. ..$ log_gamma : chr [1:739] "-0.044" "-0.038" "0.000" "0.001" ...
#> .. .. ..$ mole_v_cm3_mol: chr [1:739] "-4.74" "0.00" "18.03" "38.09" ...
#> .. ..$ saturation_indices : tibble [183 × 9] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:183] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name : chr [1:183] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ phase : chr [1:183] "Anhydrite" "Aragonite" "Arcanite" "Calcite" ...
#> .. .. ..$ si : num [1:183] -1.81 0.2 -10.13 0.34 -2.65 ...
#> .. .. ..$ log_iap : num [1:183] -5.95 -8.07 -12.19 -8.07 -3.95 ...
#> .. .. ..$ log_k : num [1:183] -4.15 -8.27 -2.07 -8.41 -1.31 ...
#> .. .. ..$ chemical_formula: chr [1:183] "CaSO4" "CaCO3" "K2SO4" "CaCO3" ...
#> .. .. ..$ temp_K : num [1:183] 285 285 285 285 285 285 285 285 285 285 ...
#> .. .. ..$ p_atm : num [1:183] 1 1 1 1 1 1 1 1 1 1 ...
sims_list <- geosalz.phreeqc::convert_simulations_to_list(sims)
str(sims_list)
#> List of 7
#> $ end_of_simulations_seconds: num 1.51
#> $ input : tibble [117 × 7] (S3: tbl_df/tbl/data.frame)
#> ..$ simulation_id: int [1:117] 1 1 1 1 1 1 1 1 1 1 ...
#> ..$ dataset_name : chr [1:117] "Test Dataset" "Test Dataset" "Test Dataset" "Test Dataset" ...
#> ..$ solution_id : chr [1:117] "1" "1" "1" "1" ...
#> ..$ solution_name: chr [1:117] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ parameter : chr [1:117] "temp" "pH" "Fe(2)" "Mn" ...
#> ..$ value : num [1:117] 12.5 7.79 0.98 0.37 177 101 7.26 16.3 1.32 0.1 ...
#> ..$ unit : chr [1:117] "" "" "ppm" "ppm" ...
#> $ solution_composition : tibble [104 × 5] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:104] "1" "1" "1" "1" ...
#> ..$ solution_name: chr [1:104] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ elements : chr [1:104] "B" "Br" "C(4)" "Ca" ...
#> ..$ molality : num [1:104] 9.25e-07 7.51e-07 2.90e-03 2.52e-03 9.88e-04 ...
#> ..$ moles : num [1:104] 9.25e-07 7.51e-07 2.90e-03 2.52e-03 9.88e-04 ...
#> $ description_of_solution : tibble [118 × 4] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:118] "1" "1" "1" "1" ...
#> ..$ solution_name: chr [1:118] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ parameter : chr [1:118] "pH" "pe" "Specific Conductance (uS/cm, 12oC)" "Density (g/cm3)" ...
#> ..$ value : chr [1:118] "7.790" "4.000" "490" "0.99984" ...
#> $ redox_couples : tibble [21 × 5] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:21] "1" "1" "1" "2" ...
#> ..$ solution_name: chr [1:21] "30a9e918" "30a9e918" "30a9e918" "1a0885dd" ...
#> ..$ redox_couple : chr [1:21] "N(-3)/N(3)" "N(-3)/N(5)" "N(3)/N(5)" "N(-3)/N(3)" ...
#> ..$ pe : num [1:21] 5.25 5.82 7.55 5.23 5.84 ...
#> ..$ eh_volts : num [1:21] 0.297 0.33 0.428 0.295 0.33 ...
#> $ distribution_of_species : tibble [739 × 10] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:739] "1" "1" "1" "1" ...
#> ..$ solution_name : chr [1:739] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ element : chr [1:739] "" "" "" "B" ...
#> ..$ species : chr [1:739] "OH-" "H+" "H2O" "H3BO3" ...
#> ..$ molality : chr [1:739] "2.499e-07" "1.770e-08" "5.551e+01" "8.977e-07" ...
#> ..$ activity : chr [1:739] "2.258e-07" "1.622e-08" "9.999e-01" "8.997e-07" ...
#> ..$ log_molality : chr [1:739] "-6.602" "-7.752" "1.744" "-6.047" ...
#> ..$ log_activity : chr [1:739] "-6.646" "-7.790" "-0.000" "-6.046" ...
#> ..$ log_gamma : chr [1:739] "-0.044" "-0.038" "0.000" "0.001" ...
#> ..$ mole_v_cm3_mol: chr [1:739] "-4.74" "0.00" "18.03" "38.09" ...
#> $ saturation_indices : tibble [183 × 9] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:183] "1" "1" "1" "1" ...
#> ..$ solution_name : chr [1:183] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ phase : chr [1:183] "Anhydrite" "Aragonite" "Arcanite" "Calcite" ...
#> ..$ si : num [1:183] -1.81 0.2 -10.13 0.34 -2.65 ...
#> ..$ log_iap : num [1:183] -5.95 -8.07 -12.19 -8.07 -3.95 ...
#> ..$ log_k : num [1:183] -4.15 -8.27 -2.07 -8.41 -1.31 ...
#> ..$ chemical_formula: chr [1:183] "CaSO4" "CaCO3" "K2SO4" "CaCO3" ...
#> ..$ temp_K : num [1:183] 285 285 285 285 285 285 285 285 285 285 ...
#> ..$ p_atm : num [1:183] 1 1 1 1 1 1 1 1 1 1 ...