Install R Package
# Enable the KWB-R universe repository
options(repos = c(
kwbr = "https://kwb-r.r-universe.dev",
CRAN = "https://cloud.r-project.org"
))
# Install R package
install.packages("geosalz.phreeqc")Tidy Lab Data
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
#> # … with 107 more rowsPrepare PHREEQC Input File
solutions_input <- geosalz.phreeqc::prepare_solutions_input(
samples_tidy,
title = "Test Dataset"
)Content 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
ENDRun PHREEQC
### 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) = 457
Density (g/cm3) = 0.99985
Volume (L) = 1.00061
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.520e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.820e-03
Total CO2 (mol/kg) = 2.902e-03
Temperature (oC) = 12.50
Electrical balance (eq) = 1.231e-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) 5.2487 0.2975
N(-3)/N(5) 5.8231 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- 2.498e-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 6.781e-07 -6.124 -6.169 -0.045 23.85
C(4) 2.902e-03
HCO3- 2.718e-03 2.469e-03 -2.566 -2.607 -0.042 23.56
CO2 1.101e-04 1.103e-04 -3.958 -3.957 0.001 33.80
CaHCO3+ 4.202e-05 3.824e-05 -4.377 -4.417 -0.041 9.13
CaCO3 1.151e-05 1.154e-05 -4.939 -4.938 0.001 -14.64
CO3-2 7.793e-06 5.312e-06 -5.108 -5.275 -0.166 -6.62
MgHCO3+ 5.685e-06 5.146e-06 -5.245 -5.289 -0.043 5.07
FeHCO3+ 2.424e-06 2.195e-06 -5.616 -5.659 -0.043 (0)
MnCO3 1.276e-06 1.278e-06 -5.894 -5.893 0.001 (0)
FeCO3 1.130e-06 1.133e-06 -5.947 -5.946 0.001 (0)
NaHCO3 9.554e-07 9.575e-07 -6.020 -6.019 0.001 1.80
MgCO3 7.728e-07 7.745e-07 -6.112 -6.111 0.001 -17.07
MnHCO3+ 7.345e-07 6.667e-07 -6.134 -6.176 -0.042 (0)
NaCO3- 3.622e-08 3.281e-08 -7.441 -7.484 -0.043 -2.50
(CO2)2 1.431e-10 1.434e-10 -9.844 -9.843 0.001 67.60
Ca 2.521e-03
Ca+2 2.288e-03 1.559e-03 -2.641 -2.807 -0.167 -18.18
CaSO4 1.780e-04 1.783e-04 -3.750 -3.749 0.001 6.93
CaHCO3+ 4.202e-05 3.824e-05 -4.377 -4.417 -0.041 9.13
CaCO3 1.151e-05 1.154e-05 -4.939 -4.938 0.001 -14.64
CaHPO4 1.357e-06 1.360e-06 -5.867 -5.867 0.001 (0)
CaPO4- 1.707e-07 1.551e-07 -6.768 -6.809 -0.042 (0)
CaH2PO4+ 1.948e-08 1.770e-08 -7.710 -7.752 -0.042 (0)
CaOH+ 1.761e-08 1.595e-08 -7.754 -7.797 -0.043 (0)
CaHSO4+ 1.788e-11 1.620e-11 -10.748 -10.791 -0.043 (0)
Cl 9.877e-04
Cl- 9.877e-04 8.934e-04 -3.005 -3.049 -0.044 17.59
MnCl+ 1.215e-08 1.103e-08 -7.916 -7.958 -0.042 -7.02
FeCl+ 1.211e-08 1.096e-08 -7.917 -7.960 -0.043 (0)
MnCl2 4.291e-12 4.300e-12 -11.367 -11.367 0.001 104.51
MnCl3- 1.166e-15 1.058e-15 -14.933 -14.975 -0.042 43.85
Fe(2) 1.756e-05
Fe+2 1.296e-05 8.890e-06 -4.887 -5.051 -0.164 -22.90
FeHCO3+ 2.424e-06 2.195e-06 -5.616 -5.659 -0.043 (0)
FeCO3 1.130e-06 1.133e-06 -5.947 -5.946 0.001 (0)
FeSO4 8.817e-07 8.836e-07 -6.055 -6.054 0.001 34.88
FeOH+ 7.203e-08 6.538e-08 -7.142 -7.185 -0.042 (0)
FeHPO4 7.169e-08 7.185e-08 -7.145 -7.144 0.001 (0)
FeCl+ 1.211e-08 1.096e-08 -7.917 -7.960 -0.043 (0)
FeH2PO4+ 2.798e-09 2.542e-09 -8.553 -8.595 -0.042 (0)
Fe(OH)2 1.101e-11 1.103e-11 -10.958 -10.957 0.001 (0)
FeHSO4+ 1.020e-13 9.238e-14 -12.991 -13.034 -0.043 (0)
Fe(OH)3- 2.449e-14 2.223e-14 -13.611 -13.653 -0.042 (0)
H(0) 4.232e-27
H2 2.116e-27 2.120e-27 -26.675 -26.674 0.001 28.62
K 3.377e-05
K+ 3.364e-05 3.042e-05 -4.473 -4.517 -0.044 8.57
KSO4- 1.329e-07 1.208e-07 -6.876 -6.918 -0.042 33.72
KHPO4- 1.325e-10 1.204e-10 -9.878 -9.919 -0.042 39.21
Mg 2.988e-04
Mg+2 2.701e-04 1.851e-04 -3.569 -3.733 -0.164 -21.16
MgSO4 2.195e-05 2.200e-05 -4.658 -4.658 0.001 5.26
MgHCO3+ 5.685e-06 5.146e-06 -5.245 -5.289 -0.043 5.07
MgCO3 7.728e-07 7.745e-07 -6.112 -6.111 0.001 -17.07
MgHPO4 2.178e-07 2.183e-07 -6.662 -6.661 0.001 (0)
MgPO4- 2.735e-08 2.485e-08 -7.563 -7.605 -0.042 (0)
MgOH+ 1.400e-08 1.276e-08 -7.854 -7.894 -0.040 (0)
MgH2PO4+ 2.946e-09 2.677e-09 -8.531 -8.572 -0.042 (0)
Mn(2) 6.738e-06
Mn+2 4.417e-06 3.029e-06 -5.355 -5.519 -0.164 -20.24
MnCO3 1.276e-06 1.278e-06 -5.894 -5.893 0.001 (0)
MnHCO3+ 7.345e-07 6.667e-07 -6.134 -6.176 -0.042 (0)
MnSO4 2.974e-07 2.980e-07 -6.527 -6.526 0.001 29.26
MnCl+ 1.215e-08 1.103e-08 -7.916 -7.958 -0.042 -7.02
MnOH+ 1.826e-09 1.657e-09 -8.739 -8.781 -0.042 (0)
MnCl2 4.291e-12 4.300e-12 -11.367 -11.367 0.001 104.51
MnCl3- 1.166e-15 1.058e-15 -14.933 -14.975 -0.042 43.85
Mn(NO3)2 3.219e-17 3.226e-17 -16.492 -16.491 0.001 45.00
Mn(OH)3- 1.239e-17 1.125e-17 -16.907 -16.949 -0.042 (0)
Mn(3) 3.054e-28
Mn+3 3.054e-28 1.393e-28 -27.515 -27.856 -0.341 (0)
N(-3) 7.143e-06
NH4+ 6.991e-06 6.301e-06 -5.155 -5.201 -0.045 17.49
NH3 8.777e-08 8.796e-08 -7.057 -7.056 0.001 23.71
NH4SO4- 6.359e-08 5.759e-08 -7.197 -7.240 -0.043 33.15
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 1.612e-06 -5.748 -5.793 -0.045 28.09
Mn(NO3)2 3.219e-17 3.226e-17 -16.492 -16.491 0.001 45.00
Na 7.093e-04
Na+ 7.060e-04 6.404e-04 -3.151 -3.194 -0.042 -2.18
NaSO4- 2.307e-06 2.097e-06 -5.637 -5.678 -0.042 14.49
NaHCO3 9.554e-07 9.575e-07 -6.020 -6.019 0.001 1.80
NaCO3- 3.622e-08 3.281e-08 -7.441 -7.484 -0.043 -2.50
NaHPO4- 2.790e-09 2.535e-09 -8.554 -8.596 -0.042 34.37
NaOH 1.443e-20 1.446e-20 -19.841 -19.840 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 2.991e-06 2.030e-06 -5.524 -5.692 -0.168 7.21
CaHPO4 1.357e-06 1.360e-06 -5.867 -5.867 0.001 (0)
H2PO4- 6.279e-07 5.705e-07 -6.202 -6.244 -0.042 33.54
MgHPO4 2.178e-07 2.183e-07 -6.662 -6.661 0.001 (0)
CaPO4- 1.707e-07 1.551e-07 -6.768 -6.809 -0.042 (0)
FeHPO4 7.169e-08 7.185e-08 -7.145 -7.144 0.001 (0)
MgPO4- 2.735e-08 2.485e-08 -7.563 -7.605 -0.042 (0)
CaH2PO4+ 1.948e-08 1.770e-08 -7.710 -7.752 -0.042 (0)
MgH2PO4+ 2.946e-09 2.677e-09 -8.531 -8.572 -0.042 (0)
FeH2PO4+ 2.798e-09 2.542e-09 -8.553 -8.595 -0.042 (0)
NaHPO4- 2.790e-09 2.535e-09 -8.554 -8.596 -0.042 34.37
KHPO4- 1.325e-10 1.204e-10 -9.878 -9.919 -0.042 39.21
PO4-3 1.065e-10 4.348e-11 -9.972 -10.362 -0.389 -21.75
H3PO4 1.163e-12 1.166e-12 -11.934 -11.933 0.001 46.59
S(6) 1.250e-03
SO4-2 1.046e-03 7.095e-04 -2.980 -3.149 -0.169 12.57
CaSO4 1.780e-04 1.783e-04 -3.750 -3.749 0.001 6.93
MgSO4 2.195e-05 2.200e-05 -4.658 -4.658 0.001 5.26
NaSO4- 2.307e-06 2.097e-06 -5.637 -5.678 -0.042 14.49
FeSO4 8.817e-07 8.836e-07 -6.055 -6.054 0.001 34.88
MnSO4 2.974e-07 2.980e-07 -6.527 -6.526 0.001 29.26
KSO4- 1.329e-07 1.208e-07 -6.876 -6.918 -0.042 33.72
NH4SO4- 6.359e-08 5.759e-08 -7.197 -7.240 -0.043 33.15
HSO4- 9.543e-10 8.643e-10 -9.020 -9.063 -0.043 39.24
CaHSO4+ 1.788e-11 1.620e-11 -10.748 -10.791 -0.043 (0)
FeHSO4+ 1.020e-13 9.238e-14 -12.991 -13.034 -0.043 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(285 K, 1 atm)
Anhydrite -1.81 -5.96 -4.15 CaSO4
Aragonite 0.18 -8.08 -8.27 CaCO3
Calcite 0.33 -8.08 -8.41 CaCO3
CO2(g) -2.65 -3.96 -1.31 CO2
Dolomite -0.18 -17.09 -16.91 CaMg(CO3)2
Gypsum -1.36 -5.96 -4.59 CaSO4:2H2O
H2(g) -23.61 -26.67 -3.06 H2
H2O(g) -1.84 -0.00 1.84 H2O
Halite -7.80 -6.24 1.56 NaCl
Hausmannite -10.49 53.76 64.26 Mn3O4
Hydroxyapatite 2.31 0.05 -2.26 Ca5(PO4)3OH
Manganite -3.49 21.85 25.34 MnOOH
Melanterite -5.83 -8.20 -2.37 FeSO4:7H2O
NH3(g) -9.13 -7.06 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 0.48 -10.33 -10.81 FeCO3
Sylvite -8.40 -7.57 0.83 KCl
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) = 1500
Density (g/cm3) = 1.00053
Volume (L) = 1.00076
Activity of water = 0.999
Ionic strength (mol/kgw) = 2.240e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.866e-03
Total CO2 (mol/kg) = 6.072e-03
Temperature (oC) = 11.50
Electrical balance (eq) = -1.479e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.85
Iterations = 10 (19 overall)
Total H = 1.110185e+02
Total O = 5.552530e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(3) 5.2257 0.2951
N(-3)/N(5) 5.8356 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- 2.087e-07 1.802e-07 -6.680 -6.744 -0.064 -4.76
H+ 2.098e-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- 3.490e-07 3.028e-07 -6.457 -6.519 -0.062 (0)
Br 5.263e-06
Br- 5.263e-06 4.530e-06 -5.279 -5.344 -0.065 23.80
C(4) 6.072e-03
HCO3- 5.633e-03 4.916e-03 -2.249 -2.308 -0.059 23.51
CO2 2.563e-04 2.576e-04 -3.591 -3.589 0.002 33.74
CaHCO3+ 7.429e-05 6.504e-05 -4.129 -4.187 -0.058 9.10
NaHCO3 3.196e-05 3.213e-05 -4.495 -4.493 0.002 1.80
MgHCO3+ 2.020e-05 1.750e-05 -4.695 -4.757 -0.062 5.06
CaCO3 1.683e-05 1.692e-05 -4.774 -4.772 0.002 -14.65
CO3-2 1.544e-05 8.960e-06 -4.811 -5.048 -0.236 -6.63
FeHCO3+ 1.361e-05 1.181e-05 -4.866 -4.928 -0.062 (0)
FeCO3 5.138e-06 5.164e-06 -5.289 -5.287 0.002 (0)
MgCO3 2.189e-06 2.200e-06 -5.660 -5.658 0.002 -17.07
MnCO3 1.037e-06 1.042e-06 -5.984 -5.982 0.002 (0)
NaCO3- 1.011e-06 8.771e-07 -5.995 -6.057 -0.062 -2.57
MnHCO3+ 7.367e-07 6.416e-07 -6.133 -6.193 -0.060 (0)
(CO2)2 7.486e-10 7.525e-10 -9.126 -9.124 0.002 67.49
Ca 2.476e-03
Ca+2 2.356e-03 1.367e-03 -2.628 -2.864 -0.236 -18.09
CaHCO3+ 7.429e-05 6.504e-05 -4.129 -4.187 -0.058 9.10
CaSO4 2.735e-05 2.749e-05 -4.563 -4.561 0.002 6.87
CaCO3 1.683e-05 1.692e-05 -4.774 -4.772 0.002 -14.65
CaHPO4 1.561e-06 1.569e-06 -5.807 -5.804 0.002 (0)
CaPO4- 1.749e-07 1.527e-07 -6.757 -6.816 -0.059 (0)
CaH2PO4+ 2.701e-08 2.358e-08 -7.568 -7.628 -0.059 (0)
CaOH+ 1.403e-08 1.217e-08 -7.853 -7.915 -0.062 (0)
CaHSO4+ 3.267e-12 2.835e-12 -11.486 -11.547 -0.062 (0)
Cl 1.384e-02
Cl- 1.384e-02 1.197e-02 -1.859 -1.922 -0.063 17.57
FeCl+ 4.575e-07 3.970e-07 -6.340 -6.401 -0.062 (0)
MnCl+ 8.198e-08 7.139e-08 -7.086 -7.146 -0.060 -7.40
MnCl2 3.711e-10 3.730e-10 -9.431 -9.428 0.002 106.35
MnCl3- 1.412e-12 1.229e-12 -11.850 -11.910 -0.060 43.95
Fe(2) 6.096e-05
Fe+2 4.090e-05 2.403e-05 -4.388 -4.619 -0.231 -22.87
FeHCO3+ 1.361e-05 1.181e-05 -4.866 -4.928 -0.062 (0)
FeCO3 5.138e-06 5.164e-06 -5.289 -5.287 0.002 (0)
FeCl+ 4.575e-07 3.970e-07 -6.340 -6.401 -0.062 (0)
FeSO4 4.128e-07 4.150e-07 -6.384 -6.382 0.002 36.45
FeHPO4 2.595e-07 2.608e-07 -6.586 -6.584 0.002 (0)
FeOH+ 1.628e-07 1.418e-07 -6.788 -6.848 -0.060 (0)
FeH2PO4+ 1.221e-08 1.066e-08 -7.913 -7.972 -0.059 (0)
Fe(OH)2 1.883e-11 1.893e-11 -10.725 -10.723 0.002 (0)
FeHSO4+ 5.744e-14 4.985e-14 -13.241 -13.302 -0.062 (0)
Fe(OH)3- 3.773e-14 3.286e-14 -13.423 -13.483 -0.060 (0)
H(0) 5.623e-27
H2 2.811e-27 2.826e-27 -26.551 -26.549 0.002 28.62
K 1.032e-04
K+ 1.031e-04 8.911e-05 -3.987 -4.050 -0.063 8.56
KSO4- 7.050e-08 6.153e-08 -7.152 -7.211 -0.059 33.71
KHPO4- 5.428e-10 4.737e-10 -9.265 -9.324 -0.059 39.37
Mg 5.684e-04
Mg+2 5.389e-04 3.166e-04 -3.268 -3.499 -0.231 -21.00
MgHCO3+ 2.020e-05 1.750e-05 -4.695 -4.757 -0.062 5.06
MgSO4 6.452e-06 6.485e-06 -5.190 -5.188 0.002 5.21
MgCO3 2.189e-06 2.200e-06 -5.660 -5.658 0.002 -17.07
MgHPO4 4.888e-07 4.914e-07 -6.311 -6.309 0.002 (0)
MgPO4- 5.467e-08 4.771e-08 -7.262 -7.321 -0.059 (0)
MgOH+ 1.961e-08 1.721e-08 -7.708 -7.764 -0.057 (0)
MgH2PO4+ 7.970e-09 6.956e-09 -8.099 -8.158 -0.059 (0)
Mn(2) 4.374e-06
Mn+2 2.493e-06 1.464e-06 -5.603 -5.834 -0.231 -19.73
MnCO3 1.037e-06 1.042e-06 -5.984 -5.982 0.002 (0)
MnHCO3+ 7.367e-07 6.416e-07 -6.133 -6.193 -0.060 (0)
MnCl+ 8.198e-08 7.139e-08 -7.086 -7.146 -0.060 -7.40
MnSO4 2.488e-08 2.501e-08 -7.604 -7.602 0.002 29.92
MnOH+ 7.325e-10 6.380e-10 -9.135 -9.195 -0.060 (0)
MnCl2 3.711e-10 3.730e-10 -9.431 -9.428 0.002 106.35
MnCl3- 1.412e-12 1.229e-12 -11.850 -11.910 -0.060 43.95
Mn(NO3)2 1.416e-17 1.424e-17 -16.849 -16.847 0.002 45.39
Mn(OH)3- 4.120e-18 3.588e-18 -17.385 -17.445 -0.060 (0)
Mn(3) 1.681e-28
Mn+3 1.681e-28 5.738e-29 -27.774 -28.241 -0.467 (0)
N(-3) 7.149e-05
NH4+ 7.069e-05 6.065e-05 -4.151 -4.217 -0.067 17.47
NH3 6.789e-07 6.824e-07 -6.168 -6.166 0.002 23.63
NH4SO4- 1.132e-07 9.827e-08 -6.946 -7.008 -0.062 32.80
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 27.98
Mn(NO3)2 1.416e-17 1.424e-17 -16.849 -16.847 0.002 45.39
Na 1.237e-02
Na+ 1.233e-02 1.073e-02 -1.909 -1.970 -0.060 -2.18
NaHCO3 3.196e-05 3.213e-05 -4.495 -4.493 0.002 1.80
NaSO4- 7.083e-06 6.182e-06 -5.150 -5.209 -0.059 14.93
NaCO3- 1.011e-06 8.771e-07 -5.995 -6.057 -0.062 -2.57
NaHPO4- 6.534e-08 5.703e-08 -7.185 -7.244 -0.059 35.17
NaOH 1.923e-19 1.933e-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 4.739e-06 2.726e-06 -5.324 -5.564 -0.240 7.39
CaHPO4 1.561e-06 1.569e-06 -5.807 -5.804 0.002 (0)
H2PO4- 1.014e-06 8.851e-07 -5.994 -6.053 -0.059 33.61
MgHPO4 4.888e-07 4.914e-07 -6.311 -6.309 0.002 (0)
FeHPO4 2.595e-07 2.608e-07 -6.586 -6.584 0.002 (0)
CaPO4- 1.749e-07 1.527e-07 -6.757 -6.816 -0.059 (0)
NaHPO4- 6.534e-08 5.703e-08 -7.185 -7.244 -0.059 35.17
MgPO4- 5.467e-08 4.771e-08 -7.262 -7.321 -0.059 (0)
CaH2PO4+ 2.701e-08 2.358e-08 -7.568 -7.628 -0.059 (0)
FeH2PO4+ 1.221e-08 1.066e-08 -7.913 -7.972 -0.059 (0)
MgH2PO4+ 7.970e-09 6.956e-09 -8.099 -8.158 -0.059 (0)
KHPO4- 5.428e-10 4.737e-10 -9.265 -9.324 -0.059 39.37
PO4-3 1.816e-10 4.976e-11 -9.741 -10.303 -0.562 -21.30
H3PO4 2.040e-12 2.050e-12 -11.690 -11.688 0.002 46.50
S(6) 2.606e-04
SO4-2 2.191e-04 1.258e-04 -3.659 -3.900 -0.241 12.50
CaSO4 2.735e-05 2.749e-05 -4.563 -4.561 0.002 6.87
NaSO4- 7.083e-06 6.182e-06 -5.150 -5.209 -0.059 14.93
MgSO4 6.452e-06 6.485e-06 -5.190 -5.188 0.002 5.21
FeSO4 4.128e-07 4.150e-07 -6.384 -6.382 0.002 36.45
NH4SO4- 1.132e-07 9.827e-08 -6.946 -7.008 -0.062 32.80
KSO4- 7.050e-08 6.153e-08 -7.152 -7.211 -0.059 33.71
MnSO4 2.488e-08 2.501e-08 -7.604 -7.602 0.002 29.92
HSO4- 1.989e-10 1.725e-10 -9.701 -9.763 -0.062 39.17
CaHSO4+ 3.267e-12 2.835e-12 -11.486 -11.547 -0.062 (0)
FeHSO4+ 5.744e-14 4.985e-14 -13.241 -13.302 -0.062 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(284 K, 1 atm)
Anhydrite -2.63 -6.76 -4.14 CaSO4
Aragonite 0.35 -7.91 -8.26 CaCO3
Calcite 0.50 -7.91 -8.41 CaCO3
CO2(g) -2.30 -3.59 -1.29 CO2
Dolomite 0.44 -16.46 -16.90 CaMg(CO3)2
Gypsum -2.17 -6.77 -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 -12.19 52.34 64.53 Mn3O4
Hydroxyapatite 2.07 -0.10 -2.16 Ca5(PO4)3OH
Manganite -3.98 21.36 25.34 MnOOH
Melanterite -6.13 -8.52 -2.39 FeSO4:7H2O
NH3(g) -8.26 -6.17 2.09 NH3
O2(g) -41.07 -43.85 -2.78 O2
Pyrochroite -5.57 9.63 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 -9.67 -10.80 FeCO3
Sylvite -6.80 -5.97 0.83 KCl
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) = 712
Density (g/cm3) = 0.99748
Volume (L) = 1.00305
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.044e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.537e-03
Total CO2 (mol/kg) = 3.214e-03
Temperature (oC) = 25.00
Electrical balance (eq) = 6.799e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.10
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- 2.459e-03 2.222e-03 -2.609 -2.653 -0.044 24.77
CO2 6.880e-04 6.897e-04 -3.162 -3.161 0.001 34.43
CaHCO3+ 3.953e-05 3.578e-05 -4.403 -4.446 -0.043 9.73
MgHCO3+ 1.001e-05 9.004e-06 -5.000 -5.046 -0.046 5.53
FeHCO3+ 9.888e-06 8.901e-06 -5.005 -5.051 -0.046 (0)
NaHCO3 1.727e-06 1.731e-06 -5.763 -5.762 0.001 1.80
CaCO3 1.597e-06 1.600e-06 -5.797 -5.796 0.001 -14.60
MnHCO3+ 1.162e-06 1.048e-06 -5.935 -5.980 -0.045 (0)
CO3-2 1.133e-06 7.549e-07 -5.946 -6.122 -0.176 -5.00
FeCO3 7.237e-07 7.254e-07 -6.140 -6.139 0.001 (0)
MnCO3 3.166e-07 3.174e-07 -6.499 -6.498 0.001 (0)
MgCO3 2.489e-07 2.495e-07 -6.604 -6.603 0.001 -17.09
NaCO3- 2.164e-08 1.947e-08 -7.665 -7.711 -0.046 -0.92
(CO2)2 8.710e-09 8.731e-09 -8.060 -8.059 0.001 68.87
Ca 2.129e-03
Ca+2 1.896e-03 1.262e-03 -2.722 -2.899 -0.177 -17.92
CaSO4 1.905e-04 1.910e-04 -3.720 -3.719 0.001 7.50
CaHCO3+ 3.953e-05 3.578e-05 -4.403 -4.446 -0.043 9.73
CaCO3 1.597e-06 1.600e-06 -5.797 -5.796 0.001 -14.60
CaHPO4 1.571e-06 1.574e-06 -5.804 -5.803 0.001 (0)
CaH2PO4+ 1.808e-07 1.634e-07 -6.743 -6.787 -0.044 (0)
CaPO4- 2.987e-08 2.699e-08 -7.525 -7.569 -0.044 (0)
CaOH+ 1.685e-09 1.517e-09 -8.773 -8.819 -0.046 (0)
CaHSO4+ 1.925e-10 1.733e-10 -9.716 -9.761 -0.046 (0)
Cl 1.270e-03
Cl- 1.270e-03 1.142e-03 -2.896 -2.943 -0.046 18.14
FeCl+ 7.013e-08 6.312e-08 -7.154 -7.200 -0.046 (0)
MnCl+ 2.728e-08 2.462e-08 -7.564 -7.609 -0.045 -3.04
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 5.973e-05 4.006e-05 -4.224 -4.397 -0.173 -21.92
FeHCO3+ 9.888e-06 8.901e-06 -5.005 -5.051 -0.046 (0)
FeSO4 6.048e-06 6.062e-06 -5.218 -5.217 0.001 18.97
FeCO3 7.237e-07 7.254e-07 -6.140 -6.139 0.001 (0)
FeHPO4 3.620e-07 3.629e-07 -6.441 -6.440 0.001 (0)
FeH2PO4+ 1.124e-07 1.016e-07 -6.949 -6.993 -0.044 (0)
FeOH+ 1.017e-07 9.176e-08 -6.993 -7.037 -0.045 (0)
FeCl+ 7.013e-08 6.312e-08 -7.154 -7.200 -0.046 (0)
FeHSO4+ 6.111e-12 5.501e-12 -11.214 -11.260 -0.046 (0)
Fe(OH)2 5.643e-12 5.657e-12 -11.248 -11.247 0.001 (0)
Fe(OH)3- 1.687e-15 1.522e-15 -14.773 -14.818 -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+ 4.833e-05 4.342e-05 -4.316 -4.362 -0.046 9.07
KSO4- 2.874e-07 2.597e-07 -6.541 -6.586 -0.044 34.17
KHPO4- 2.133e-10 1.927e-10 -9.671 -9.715 -0.044 38.19
Mg 5.967e-04
Mg+2 5.169e-04 3.464e-04 -3.287 -3.460 -0.174 -21.61
MgSO4 6.893e-05 6.910e-05 -4.162 -4.161 0.001 5.84
MgHCO3+ 1.001e-05 9.004e-06 -5.000 -5.046 -0.046 5.53
MgHPO4 5.828e-07 5.842e-07 -6.234 -6.233 0.001 (0)
MgCO3 2.489e-07 2.495e-07 -6.604 -6.603 0.001 -17.09
MgH2PO4+ 6.320e-08 5.709e-08 -7.199 -7.243 -0.044 (0)
MgPO4- 1.106e-08 9.991e-09 -7.956 -8.000 -0.044 (0)
MgOH+ 1.005e-08 9.108e-09 -7.998 -8.041 -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+ 1.162e-06 1.048e-06 -5.935 -5.980 -0.045 (0)
MnSO4 7.991e-07 8.011e-07 -6.097 -6.096 0.001 22.54
MnCO3 3.166e-07 3.174e-07 -6.499 -6.498 0.001 (0)
MnCl+ 2.728e-08 2.462e-08 -7.564 -7.609 -0.045 -3.04
MnOH+ 1.092e-09 9.855e-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 5.391e-17 5.404e-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+ 4.013e-04 3.593e-04 -3.397 -3.445 -0.048 18.02
NH4SO4- 4.375e-06 3.939e-06 -5.359 -5.405 -0.046 37.70
NH3 1.480e-06 1.483e-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 5.391e-17 5.404e-17 -16.268 -16.267 0.001 41.04
Na 1.545e-03
Na+ 1.537e-03 1.386e-03 -2.813 -2.858 -0.045 -1.38
NaSO4- 6.541e-06 5.909e-06 -5.184 -5.228 -0.044 14.35
NaHCO3 1.727e-06 1.731e-06 -5.763 -5.762 0.001 1.80
NaCO3- 2.164e-08 1.947e-08 -7.665 -7.711 -0.046 -0.92
NaHPO4- 6.804e-09 6.147e-09 -8.167 -8.211 -0.044 34.22
NaOH 1.013e-20 1.016e-20 -19.994 -19.993 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- 5.600e-06 5.059e-06 -5.252 -5.296 -0.044 33.28
HPO4-2 3.432e-06 2.275e-06 -5.464 -5.643 -0.178 6.98
CaHPO4 1.571e-06 1.574e-06 -5.804 -5.803 0.001 (0)
MgHPO4 5.828e-07 5.842e-07 -6.234 -6.233 0.001 (0)
FeHPO4 3.620e-07 3.629e-07 -6.441 -6.440 0.001 (0)
CaH2PO4+ 1.808e-07 1.634e-07 -6.743 -6.787 -0.044 (0)
FeH2PO4+ 1.124e-07 1.016e-07 -6.949 -6.993 -0.044 (0)
MgH2PO4+ 6.320e-08 5.709e-08 -7.199 -7.243 -0.044 (0)
CaPO4- 2.987e-08 2.699e-08 -7.525 -7.569 -0.044 (0)
MgPO4- 1.106e-08 9.991e-09 -7.956 -8.000 -0.044 (0)
NaHPO4- 6.804e-09 6.147e-09 -8.167 -8.211 -0.044 34.22
KHPO4- 2.133e-10 1.927e-10 -9.671 -9.715 -0.044 38.19
H3PO4 1.026e-10 1.028e-10 -9.989 -9.988 0.001 47.41
PO4-3 1.925e-11 7.431e-12 -10.715 -11.129 -0.413 -22.65
S(6) 1.562e-03
SO4-2 1.285e-03 8.510e-04 -2.891 -3.070 -0.179 14.78
CaSO4 1.905e-04 1.910e-04 -3.720 -3.719 0.001 7.50
MgSO4 6.893e-05 6.910e-05 -4.162 -4.161 0.001 5.84
NaSO4- 6.541e-06 5.909e-06 -5.184 -5.228 -0.044 14.35
FeSO4 6.048e-06 6.062e-06 -5.218 -5.217 0.001 18.97
NH4SO4- 4.375e-06 3.939e-06 -5.359 -5.405 -0.046 37.70
MnSO4 7.991e-07 8.011e-07 -6.097 -6.096 0.001 22.54
KSO4- 2.874e-07 2.597e-07 -6.541 -6.586 -0.044 34.17
HSO4- 1.269e-08 1.142e-08 -7.897 -7.942 -0.046 40.34
CaHSO4+ 1.925e-10 1.733e-10 -9.716 -9.761 -0.046 (0)
FeHSO4+ 6.111e-12 5.501e-12 -11.214 -11.260 -0.046 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.69 -5.97 -4.28 CaSO4
Aragonite -0.69 -9.02 -8.34 CaCO3
Calcite -0.54 -9.02 -8.48 CaCO3
CO2(g) -1.69 -3.16 -1.47 CO2
Dolomite -1.52 -18.60 -17.08 CaMg(CO3)2
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 -7.37 -5.80 1.57 NaCl
Hausmannite -13.98 47.05 61.03 Mn3O4
Hydroxyapatite -0.56 -3.98 -3.42 Ca5(PO4)3OH
Manganite -6.04 19.30 25.34 MnOOH
Melanterite -5.26 -7.47 -2.21 FeSO4:7H2O
NH3(g) -7.63 -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 -0.27 -11.40 -11.13 MnCO3
Siderite 0.37 -10.52 -10.89 FeCO3
Sylvite -8.20 -7.30 0.90 KCl
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) = 5316
Density (g/cm3) = 1.00216
Volume (L) = 1.00167
Activity of water = 0.998
Ionic strength (mol/kgw) = 7.333e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.056e-03
Total CO2 (mol/kg) = 4.310e-03
Temperature (oC) = 13.60
Electrical balance (eq) = -4.351e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.40
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 -7.365 -7.440 -0.075 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 5.576e-06 -5.261 -5.254 0.007 38.21
H2BO3- 8.873e-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- 3.739e-03 3.027e-03 -2.427 -2.519 -0.092 24.01
CO2 2.918e-04 2.968e-04 -3.535 -3.528 0.007 33.86
CaHCO3+ 1.167e-04 9.515e-05 -3.933 -4.022 -0.089 9.28
NaHCO3 6.202e-05 6.308e-05 -4.207 -4.200 0.007 1.80
MgHCO3+ 3.541e-05 2.812e-05 -4.451 -4.551 -0.100 5.22
FeHCO3+ 3.382e-05 2.713e-05 -4.471 -4.567 -0.096 (0)
CaCO3 1.277e-05 1.299e-05 -4.894 -4.886 0.007 -14.64
CO3-2 6.976e-06 2.997e-06 -5.156 -5.523 -0.367 -5.76
FeCO3 6.335e-06 6.443e-06 -5.198 -5.191 0.007 (0)
MgCO3 1.944e-06 1.977e-06 -5.711 -5.704 0.007 -17.08
NaCO3- 1.325e-06 1.063e-06 -5.878 -5.973 -0.096 -1.89
MnHCO3+ 1.149e-06 9.257e-07 -5.940 -6.034 -0.094 (0)
MnCO3 8.031e-07 8.168e-07 -6.095 -6.088 0.007 (0)
(CO2)2 1.063e-09 1.081e-09 -8.973 -8.966 0.007 67.71
Ca 7.263e-03
Ca+2 7.115e-03 3.078e-03 -2.148 -2.512 -0.364 -17.78
CaHCO3+ 1.167e-04 9.515e-05 -3.933 -4.022 -0.089 9.28
CaSO4 1.747e-05 1.777e-05 -4.758 -4.750 0.007 6.99
CaCO3 1.277e-05 1.299e-05 -4.894 -4.886 0.007 -14.64
CaHPO4 1.536e-06 1.562e-06 -5.814 -5.806 0.007 (0)
CaPO4- 1.006e-07 8.141e-08 -6.998 -7.089 -0.092 (0)
CaH2PO4+ 5.590e-08 4.525e-08 -7.253 -7.344 -0.092 (0)
CaOH+ 1.750e-08 1.404e-08 -7.757 -7.853 -0.096 (0)
CaHSO4+ 4.559e-12 3.658e-12 -11.341 -11.437 -0.096 (0)
Cl 6.229e-02
Cl- 6.228e-02 4.932e-02 -1.206 -1.307 -0.101 17.80
FeCl+ 7.605e-06 6.101e-06 -5.119 -5.215 -0.096 (0)
MnCl+ 8.559e-07 6.894e-07 -6.068 -6.162 -0.094 -6.49
MnCl2 1.459e-08 1.484e-08 -7.836 -7.829 0.007 102.55
MnCl3- 2.503e-10 2.016e-10 -9.602 -9.696 -0.094 44.10
Fe(2) 2.516e-04
Fe+2 2.026e-04 8.962e-05 -3.693 -4.048 -0.354 -22.43
FeHCO3+ 3.382e-05 2.713e-05 -4.471 -4.567 -0.096 (0)
FeCl+ 7.605e-06 6.101e-06 -5.119 -5.215 -0.096 (0)
FeCO3 6.335e-06 6.443e-06 -5.198 -5.191 0.007 (0)
FeSO4 4.476e-07 4.552e-07 -6.349 -6.342 0.007 33.20
FeHPO4 4.052e-07 4.121e-07 -6.392 -6.385 0.007 (0)
FeOH+ 3.989e-07 3.213e-07 -6.399 -6.493 -0.094 (0)
FeH2PO4+ 4.005e-08 3.242e-08 -7.397 -7.489 -0.092 (0)
Fe(OH)2 2.636e-11 2.681e-11 -10.579 -10.572 0.007 (0)
FeHSO4+ 1.327e-13 1.065e-13 -12.877 -12.973 -0.096 (0)
Fe(OH)3- 3.026e-14 2.437e-14 -13.519 -13.613 -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+ 1.953e-04 1.543e-04 -3.709 -3.812 -0.102 8.76
KSO4- 3.863e-08 3.127e-08 -7.413 -7.505 -0.092 33.92
KHPO4- 4.292e-10 3.475e-10 -9.367 -9.459 -0.092 39.32
Mg 1.887e-03
Mg+2 1.844e-03 8.235e-04 -2.734 -3.084 -0.350 -20.84
MgHCO3+ 3.541e-05 2.812e-05 -4.451 -4.551 -0.100 5.22
MgSO4 4.962e-06 5.046e-06 -5.304 -5.297 0.007 5.32
MgCO3 1.944e-06 1.977e-06 -5.711 -5.704 0.007 -17.08
MgHPO4 5.556e-07 5.650e-07 -6.255 -6.248 0.007 (0)
MgPO4- 3.629e-08 2.938e-08 -7.440 -7.532 -0.092 (0)
MgOH+ 3.436e-08 2.818e-08 -7.464 -7.550 -0.086 (0)
MgH2PO4+ 1.904e-08 1.542e-08 -7.720 -7.812 -0.092 (0)
Mn(2) 1.060e-05
Mn+2 7.756e-06 3.431e-06 -5.110 -5.465 -0.354 -18.74
MnHCO3+ 1.149e-06 9.257e-07 -5.940 -6.034 -0.094 (0)
MnCl+ 8.559e-07 6.894e-07 -6.068 -6.162 -0.094 -6.49
MnCO3 8.031e-07 8.168e-07 -6.095 -6.088 0.007 (0)
MnSO4 1.697e-08 1.726e-08 -7.770 -7.763 0.007 28.55
MnCl2 1.459e-08 1.484e-08 -7.836 -7.829 0.007 102.55
MnOH+ 1.145e-09 9.224e-10 -8.941 -9.035 -0.094 (0)
MnCl3- 2.503e-10 2.016e-10 -9.602 -9.696 -0.094 44.10
Mn(NO3)2 2.704e-17 2.750e-17 -16.568 -16.561 0.007 44.59
Mn(OH)3- 1.402e-18 1.129e-18 -17.853 -17.947 -0.094 (0)
Mn(3) 8.971e-28
Mn+3 8.971e-28 1.878e-28 -27.047 -27.726 -0.679 (0)
N(-3) 1.792e-04
NH4+ 1.782e-04 1.380e-04 -3.749 -3.860 -0.111 17.68
NH3 9.207e-07 9.364e-07 -6.036 -6.029 0.007 23.79
NH4SO4- 7.859e-08 6.306e-08 -7.105 -7.200 -0.096 34.03
N(3) 3.583e-07
NO2- 3.583e-07 2.800e-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 2.704e-17 2.750e-17 -16.568 -16.561 0.007 44.59
Na 4.305e-02
Na+ 4.298e-02 3.465e-02 -1.367 -1.460 -0.094 -1.85
NaHCO3 6.202e-05 6.308e-05 -4.207 -4.200 0.007 1.80
NaSO4- 7.058e-06 5.714e-06 -5.151 -5.243 -0.092 16.01
NaCO3- 1.325e-06 1.063e-06 -5.878 -5.973 -0.096 -1.89
NaHPO4- 9.638e-08 7.803e-08 -7.016 -7.108 -0.092 38.25
NaOH 3.771e-19 3.836e-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 2.745e-06 1.155e-06 -5.561 -5.937 -0.376 7.79
CaHPO4 1.536e-06 1.562e-06 -5.814 -5.806 0.007 (0)
H2PO4- 8.916e-07 7.218e-07 -6.050 -6.142 -0.092 33.72
MgHPO4 5.556e-07 5.650e-07 -6.255 -6.248 0.007 (0)
FeHPO4 4.052e-07 4.121e-07 -6.392 -6.385 0.007 (0)
CaPO4- 1.006e-07 8.141e-08 -6.998 -7.089 -0.092 (0)
NaHPO4- 9.638e-08 7.803e-08 -7.016 -7.108 -0.092 38.25
CaH2PO4+ 5.590e-08 4.525e-08 -7.253 -7.344 -0.092 (0)
FeH2PO4+ 4.005e-08 3.242e-08 -7.397 -7.489 -0.092 (0)
MgPO4- 3.629e-08 2.938e-08 -7.440 -7.532 -0.092 (0)
MgH2PO4+ 1.904e-08 1.542e-08 -7.720 -7.812 -0.092 (0)
KHPO4- 4.292e-10 3.475e-10 -9.367 -9.459 -0.092 39.32
PO4-3 9.013e-11 1.132e-11 -10.045 -10.946 -0.901 -20.55
H3PO4 3.294e-12 3.350e-12 -11.482 -11.475 0.007 46.67
S(6) 1.149e-04
SO4-2 8.488e-05 3.547e-05 -4.071 -4.450 -0.379 13.40
CaSO4 1.747e-05 1.777e-05 -4.758 -4.750 0.007 6.99
NaSO4- 7.058e-06 5.714e-06 -5.151 -5.243 -0.092 16.01
MgSO4 4.962e-06 5.046e-06 -5.304 -5.297 0.007 5.32
FeSO4 4.476e-07 4.552e-07 -6.349 -6.342 0.007 33.20
NH4SO4- 7.859e-08 6.306e-08 -7.105 -7.200 -0.096 34.03
KSO4- 3.863e-08 3.127e-08 -7.413 -7.505 -0.092 33.92
MnSO4 1.697e-08 1.726e-08 -7.770 -7.763 0.007 28.55
HSO4- 1.232e-10 9.884e-11 -9.909 -10.005 -0.096 39.51
CaHSO4+ 4.559e-12 3.658e-12 -11.341 -11.437 -0.096 (0)
FeHSO4+ 1.327e-13 1.065e-13 -12.877 -12.973 -0.096 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(286 K, 1 atm)
Anhydrite -2.80 -6.96 -4.16 CaSO4
Aragonite 0.24 -8.04 -8.27 CaCO3
Calcite 0.38 -8.04 -8.42 CaCO3
CO2(g) -2.21 -3.53 -1.32 CO2
Dolomite 0.28 -16.64 -16.92 CaMg(CO3)2
Gypsum -2.37 -6.96 -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 -12.84 51.12 63.96 Mn3O4
Hydroxyapatite 1.76 -0.61 -2.37 Ca5(PO4)3OH
Manganite -4.49 20.85 25.34 MnOOH
Melanterite -6.15 -8.50 -2.36 FeSO4:7H2O
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 -10.98 32.29 43.28 MnO2:H2O
Rhodochrosite 0.10 -10.99 -11.09 MnCO3
Siderite 1.25 -9.57 -10.82 FeCO3
Sylvite -5.96 -5.12 0.84 KCl
Vivianite 1.96 -34.04 -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) = 351
Density (g/cm3) = 0.99991
Volume (L) = 1.00047
Activity of water = 1.000
Ionic strength (mol/kgw) = 5.727e-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) = -1.214e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.22
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- 3.513e-03 3.254e-03 -2.454 -2.488 -0.033 23.31
CO2 9.718e-05 9.731e-05 -4.012 -4.012 0.001 33.71
MgHCO3+ 1.482e-05 1.370e-05 -4.829 -4.863 -0.034 4.98
CO3-2 1.405e-05 1.034e-05 -4.852 -4.985 -0.133 -7.04
NaHCO3 6.151e-06 6.159e-06 -5.211 -5.210 0.001 1.80
CaHCO3+ 4.649e-06 4.310e-06 -5.333 -5.366 -0.033 9.01
MgCO3 2.969e-06 2.973e-06 -5.527 -5.527 0.001 -17.07
CaCO3 1.978e-06 1.981e-06 -5.704 -5.703 0.001 -14.65
NaCO3- 3.038e-07 2.808e-07 -6.517 -6.552 -0.034 -2.83
FeHCO3+ 2.881e-07 2.663e-07 -6.540 -6.575 -0.034 (0)
FeCO3 2.027e-07 2.030e-07 -6.693 -6.693 0.001 (0)
MnCO3 5.983e-08 5.991e-08 -7.223 -7.223 0.001 (0)
MnHCO3+ 2.285e-08 2.115e-08 -7.641 -7.675 -0.034 (0)
(CO2)2 1.043e-10 1.045e-10 -9.982 -9.981 0.001 67.41
Ca 1.967e-04
Ca+2 1.896e-04 1.394e-04 -3.722 -3.856 -0.133 -18.29
CaHCO3+ 4.649e-06 4.310e-06 -5.333 -5.366 -0.033 9.01
CaCO3 1.978e-06 1.981e-06 -5.704 -5.703 0.001 -14.65
CaSO4 4.734e-07 4.740e-07 -6.325 -6.324 0.001 6.83
CaHPO4 1.975e-08 1.978e-08 -7.704 -7.704 0.001 (0)
CaPO4- 3.642e-09 3.374e-09 -8.439 -8.472 -0.033 (0)
CaOH+ 2.391e-09 2.210e-09 -8.621 -8.656 -0.034 (0)
CaH2PO4+ 1.812e-10 1.678e-10 -9.742 -9.775 -0.033 (0)
CaHSO4+ 2.952e-14 2.728e-14 -13.530 -13.564 -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+ 4.267e-10 3.949e-10 -9.370 -9.403 -0.034 -7.75
MnCl2 2.288e-13 2.291e-13 -12.640 -12.640 0.001 107.68
MnCl3- 9.062e-17 8.388e-17 -16.043 -16.076 -0.034 43.88
Fe(2) 1.612e-06
Fe+2 1.107e-06 8.183e-07 -5.956 -6.087 -0.131 -23.12
FeHCO3+ 2.881e-07 2.663e-07 -6.540 -6.575 -0.034 (0)
FeCO3 2.027e-07 2.030e-07 -6.693 -6.693 0.001 (0)
FeOH+ 8.761e-09 8.109e-09 -8.057 -8.091 -0.034 (0)
FeSO4 2.365e-09 2.369e-09 -8.626 -8.626 0.001 37.59
FeCl+ 1.624e-09 1.501e-09 -8.789 -8.824 -0.034 (0)
FeHPO4 1.112e-09 1.113e-09 -8.954 -8.953 0.001 (0)
FeH2PO4+ 2.775e-11 2.570e-11 -10.557 -10.590 -0.033 (0)
Fe(OH)2 1.799e-12 1.802e-12 -11.745 -11.744 0.001 (0)
Fe(OH)3- 5.965e-15 5.521e-15 -14.224 -14.258 -0.034 (0)
FeHSO4+ 1.732e-16 1.601e-16 -15.761 -15.796 -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+ 1.517e-04 1.401e-04 -3.819 -3.854 -0.035 8.47
KSO4- 1.751e-08 1.622e-08 -7.757 -7.790 -0.033 33.61
KHPO4- 1.008e-10 9.334e-11 -9.997 -10.030 -0.033 39.36
Mg 5.267e-04
Mg+2 5.075e-04 3.747e-04 -3.295 -3.426 -0.132 -21.15
MgHCO3+ 1.482e-05 1.370e-05 -4.829 -4.863 -0.034 4.98
MgCO3 2.969e-06 2.973e-06 -5.527 -5.527 0.001 -17.07
MgSO4 1.277e-06 1.279e-06 -5.894 -5.893 0.001 5.17
MgHPO4 7.177e-08 7.186e-08 -7.144 -7.143 0.001 (0)
MgOH+ 3.643e-08 3.380e-08 -7.439 -7.471 -0.033 (0)
MgPO4- 1.320e-08 1.223e-08 -7.879 -7.913 -0.033 (0)
MgH2PO4+ 6.200e-10 5.743e-10 -9.208 -9.241 -0.033 (0)
Mn(2) 1.821e-07
Mn+2 9.872e-08 7.294e-08 -7.006 -7.137 -0.131 -20.61
MnCO3 5.983e-08 5.991e-08 -7.223 -7.223 0.001 (0)
MnHCO3+ 2.285e-08 2.115e-08 -7.641 -7.675 -0.034 (0)
MnCl+ 4.267e-10 3.949e-10 -9.370 -9.403 -0.034 -7.75
MnSO4 2.084e-10 2.086e-10 -9.681 -9.681 0.001 30.40
MnOH+ 5.736e-11 5.310e-11 -10.241 -10.275 -0.034 (0)
MnCl2 2.288e-13 2.291e-13 -12.640 -12.640 0.001 107.68
MnCl3- 9.062e-17 8.388e-17 -16.043 -16.076 -0.034 43.88
Mn(OH)3- 1.087e-18 1.006e-18 -17.964 -17.997 -0.034 (0)
Mn(NO3)2 8.132e-19 8.143e-19 -18.090 -18.089 0.001 45.67
Mn(3) 4.842e-30
Mn+3 4.842e-30 2.554e-30 -29.315 -29.593 -0.278 (0)
N(-3) 1.286e-05
NH4+ 1.263e-05 1.164e-05 -4.899 -4.934 -0.036 17.38
NH3 2.202e-07 2.205e-07 -6.657 -6.657 0.001 23.57
NH4SO4- 3.468e-09 3.206e-09 -8.460 -8.494 -0.034 32.34
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 8.132e-19 8.143e-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 6.151e-06 6.159e-06 -5.211 -5.210 0.001 1.80
NaSO4- 3.256e-07 3.015e-07 -6.487 -6.521 -0.033 14.30
NaCO3- 3.038e-07 2.808e-07 -6.517 -6.552 -0.034 -2.83
NaHPO4- 2.226e-09 2.061e-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 4.656e-07 3.418e-07 -6.332 -6.466 -0.134 7.15
MgHPO4 7.177e-08 7.186e-08 -7.144 -7.143 0.001 (0)
H2PO4- 6.766e-08 6.267e-08 -7.170 -7.203 -0.033 33.55
CaHPO4 1.975e-08 1.978e-08 -7.704 -7.704 0.001 (0)
MgPO4- 1.320e-08 1.223e-08 -7.879 -7.913 -0.033 (0)
CaPO4- 3.642e-09 3.374e-09 -8.439 -8.472 -0.033 (0)
NaHPO4- 2.226e-09 2.061e-09 -8.653 -8.686 -0.033 34.18
FeHPO4 1.112e-09 1.113e-09 -8.954 -8.953 0.001 (0)
MgH2PO4+ 6.200e-10 5.743e-10 -9.208 -9.241 -0.033 (0)
CaH2PO4+ 1.812e-10 1.678e-10 -9.742 -9.775 -0.033 (0)
KHPO4- 1.008e-10 9.334e-11 -9.997 -10.030 -0.033 39.36
FeH2PO4+ 2.775e-11 2.570e-11 -10.557 -10.590 -0.033 (0)
PO4-3 2.225e-11 1.092e-11 -10.653 -10.962 -0.309 -21.80
H3PO4 8.077e-14 8.088e-14 -13.093 -13.092 0.001 46.45
S(6) 3.124e-05
SO4-2 2.914e-05 2.138e-05 -4.535 -4.670 -0.135 12.09
MgSO4 1.277e-06 1.279e-06 -5.894 -5.893 0.001 5.17
CaSO4 4.734e-07 4.740e-07 -6.325 -6.324 0.001 6.83
NaSO4- 3.256e-07 3.015e-07 -6.487 -6.521 -0.033 14.30
KSO4- 1.751e-08 1.622e-08 -7.757 -7.790 -0.033 33.61
NH4SO4- 3.468e-09 3.206e-09 -8.460 -8.494 -0.034 32.34
FeSO4 2.365e-09 2.369e-09 -8.626 -8.626 0.001 37.59
MnSO4 2.084e-10 2.086e-10 -9.681 -9.681 0.001 30.40
HSO4- 1.761e-11 1.627e-11 -10.754 -10.789 -0.034 39.03
CaHSO4+ 2.952e-14 2.728e-14 -13.530 -13.564 -0.034 (0)
FeHSO4+ 1.732e-16 1.601e-16 -15.761 -15.796 -0.034 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -4.40 -8.53 -4.13 CaSO4
Aragonite -0.58 -8.84 -8.26 CaCO3
Calcite -0.44 -8.84 -8.41 CaCO3
CO2(g) -2.73 -4.01 -1.28 CO2
Dolomite -0.36 -17.25 -16.89 CaMg(CO3)2
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
Hydroxyapatite -4.66 -6.76 -2.10 Ca5(PO4)3OH
Manganite -4.54 20.80 25.34 MnOOH
Melanterite -8.36 -10.76 -2.40 FeSO4:7H2O
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
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) = 278
Density (g/cm3) = 0.99977
Volume (L) = 1.00039
Activity of water = 1.000
Ionic strength (mol/kgw) = 6.739e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.465e-05
Temperature (oC) = 11.40
Electrical balance (eq) = 6.087e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 82.19
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 2.824e-05 2.828e-05 -4.549 -4.548 0.001 6.87
CaPO4- 2.508e-07 2.310e-07 -6.601 -6.636 -0.036 (0)
CaOH+ 2.069e-07 1.901e-07 -6.684 -6.721 -0.037 (0)
CaHPO4 1.930e-07 1.933e-07 -6.714 -6.714 0.001 (0)
CaH2PO4+ 2.566e-10 2.363e-10 -9.591 -9.627 -0.036 (0)
CaHSO4+ 2.578e-13 2.368e-13 -12.589 -12.626 -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 1.745e-08 -7.721 -7.758 -0.037 (0)
MnCl+ 3.089e-09 2.843e-09 -8.510 -8.546 -0.036 -7.48
MnCl2 4.170e-13 4.177e-13 -12.380 -12.379 0.001 106.54
MnCl3- 4.208e-17 3.872e-17 -16.376 -16.412 -0.036 43.87
Fe(2) 5.552e-05
Fe+2 5.199e-05 3.756e-05 -4.284 -4.425 -0.141 -23.04
FeOH+ 2.941e-06 2.706e-06 -5.532 -5.568 -0.036 (0)
FeSO4 5.247e-07 5.255e-07 -6.280 -6.279 0.001 36.61
FeHPO4 3.963e-08 3.969e-08 -7.402 -7.401 0.001 (0)
FeCl+ 1.900e-08 1.745e-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 1.319e-10 -9.844 -9.880 -0.036 (0)
Fe(OH)3- 1.022e-10 9.401e-11 -9.991 -10.027 -0.036 (0)
FeHSO4+ 5.586e-15 5.132e-15 -14.253 -14.290 -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+ 6.110e-05 5.606e-05 -4.214 -4.251 -0.037 8.50
KSO4- 3.406e-08 3.136e-08 -7.468 -7.504 -0.036 33.65
KHPO4- 3.151e-11 2.901e-11 -10.502 -10.537 -0.036 39.31
Mg 4.320e-04
Mg+2 4.265e-04 3.080e-04 -3.370 -3.511 -0.141 -21.16
MgSO4 5.098e-06 5.106e-06 -5.293 -5.292 0.001 5.20
MgOH+ 2.211e-07 2.040e-07 -6.655 -6.690 -0.035 (0)
MgPO4- 6.011e-08 5.536e-08 -7.221 -7.257 -0.036 (0)
MgHPO4 4.636e-08 4.643e-08 -7.334 -7.333 0.001 (0)
MgH2PO4+ 5.805e-11 5.346e-11 -10.236 -10.272 -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 2.863e-08 2.868e-08 -7.543 -7.542 0.001 29.99
MnOH+ 1.197e-08 1.102e-08 -7.922 -7.958 -0.036 (0)
MnCl+ 3.089e-09 2.843e-09 -8.510 -8.546 -0.036 -7.48
MnCl2 4.170e-13 4.177e-13 -12.380 -12.379 0.001 106.54
Mn(OH)3- 1.030e-14 9.474e-15 -13.987 -14.023 -0.036 (0)
MnCl3- 4.208e-17 3.872e-17 -16.376 -16.412 -0.036 43.87
Mn(NO3)2 2.277e-17 2.280e-17 -16.643 -16.642 0.001 45.43
Mn(3) 1.584e-28
Mn+3 1.584e-28 7.994e-29 -27.800 -28.097 -0.297 (0)
N(-3) 2.356e-04
NH4+ 2.091e-04 1.914e-04 -3.680 -3.718 -0.038 17.42
NH3 2.625e-05 2.629e-05 -4.581 -4.580 0.001 23.62
NH4SO4- 2.741e-07 2.518e-07 -6.562 -6.599 -0.037 32.63
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 2.280e-17 -16.643 -16.642 0.001 45.43
Na 6.874e-04
Na+ 6.871e-04 6.319e-04 -3.163 -3.199 -0.036 -2.29
NaSO4- 3.207e-07 2.954e-07 -6.494 -6.530 -0.036 14.36
NaHPO4- 3.551e-10 3.270e-10 -9.450 -9.485 -0.036 34.23
NaOH 1.387e-19 1.389e-19 -18.858 -18.857 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- 2.508e-07 2.310e-07 -6.601 -6.636 -0.036 (0)
CaHPO4 1.930e-07 1.933e-07 -6.714 -6.714 0.001 (0)
MgPO4- 6.011e-08 5.536e-08 -7.221 -7.257 -0.036 (0)
MgHPO4 4.636e-08 4.643e-08 -7.334 -7.333 0.001 (0)
FeHPO4 3.963e-08 3.969e-08 -7.402 -7.401 0.001 (0)
H2PO4- 7.610e-09 7.008e-09 -8.119 -8.154 -0.036 33.54
NaHPO4- 3.551e-10 3.270e-10 -9.450 -9.485 -0.036 34.23
CaH2PO4+ 2.566e-10 2.363e-10 -9.591 -9.627 -0.036 (0)
FeH2PO4+ 1.433e-10 1.319e-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+ 5.805e-11 5.346e-11 -10.236 -10.272 -0.036 (0)
KHPO4- 3.151e-11 2.901e-11 -10.502 -10.537 -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 1.425e-04 1.021e-04 -3.846 -3.991 -0.145 12.25
CaSO4 2.824e-05 2.828e-05 -4.549 -4.548 0.001 6.87
MgSO4 5.098e-06 5.106e-06 -5.293 -5.292 0.001 5.20
FeSO4 5.247e-07 5.255e-07 -6.280 -6.279 0.001 36.61
NaSO4- 3.207e-07 2.954e-07 -6.494 -6.530 -0.036 14.36
NH4SO4- 2.741e-07 2.518e-07 -6.562 -6.599 -0.037 32.63
KSO4- 3.406e-08 3.136e-08 -7.468 -7.504 -0.036 33.65
MnSO4 2.863e-08 2.868e-08 -7.543 -7.542 0.001 29.99
HSO4- 1.237e-11 1.136e-11 -10.908 -10.945 -0.037 39.10
CaHSO4+ 2.578e-13 2.368e-13 -12.589 -12.626 -0.037 (0)
FeHSO4+ 5.586e-15 5.132e-15 -14.253 -14.290 -0.037 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(284 K, 1 atm)
Anhydrite -2.62 -6.75 -4.14 CaSO4
Gypsum -2.16 -6.75 -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
Hydroxyapatite 3.90 1.75 -2.15 Ca5(PO4)3OH
Manganite -0.56 24.78 25.34 MnOOH
Melanterite -6.03 -8.42 -2.39 FeSO4:7H2O
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
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) = 948
Density (g/cm3) = 1.00027
Volume (L) = 1.00058
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.409e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.458e-03
Total CO2 (mol/kg) = 4.707e-03
Temperature (oC) = 10.70
Electrical balance (eq) = -6.137e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.48
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- 1.372e-07 1.217e-07 -6.863 -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 5.451e-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 1.996e-06 -5.647 -5.700 -0.053 23.71
C(4) 4.707e-03
HCO3- 4.331e-03 3.869e-03 -2.363 -2.412 -0.049 23.35
CO2 2.838e-04 2.847e-04 -3.547 -3.546 0.001 33.70
CaHCO3+ 3.389e-05 3.034e-05 -4.470 -4.518 -0.048 9.03
NaHCO3 1.755e-05 1.761e-05 -4.756 -4.754 0.001 1.80
FeHCO3+ 1.013e-05 9.009e-06 -4.995 -5.045 -0.051 (0)
MgHCO3+ 9.548e-06 8.486e-06 -5.020 -5.071 -0.051 5.00
CO3-2 7.838e-06 4.995e-06 -5.106 -5.302 -0.196 -6.91
CaCO3 5.658e-06 5.676e-06 -5.247 -5.246 0.001 -14.65
FeCO3 2.781e-06 2.790e-06 -5.556 -5.554 0.001 (0)
MnCO3 2.213e-06 2.220e-06 -5.655 -5.654 0.001 (0)
MnHCO3+ 2.163e-06 1.930e-06 -5.665 -5.714 -0.050 (0)
MgCO3 7.449e-07 7.473e-07 -6.128 -6.127 0.001 -17.07
NaCO3- 3.643e-07 3.241e-07 -6.439 -6.489 -0.051 -2.78
(CO2)2 8.881e-10 8.910e-10 -9.052 -9.050 0.001 67.40
Ca 1.346e-03
Ca+2 1.300e-03 8.277e-04 -2.886 -3.082 -0.196 -18.19
CaHCO3+ 3.389e-05 3.034e-05 -4.470 -4.518 -0.048 9.03
CaCO3 5.658e-06 5.676e-06 -5.247 -5.246 0.001 -14.65
CaSO4 4.658e-06 4.673e-06 -5.332 -5.330 0.001 6.83
CaHPO4 1.968e-06 1.974e-06 -5.706 -5.705 0.001 (0)
CaPO4- 1.532e-07 1.369e-07 -6.815 -6.864 -0.049 (0)
CaH2PO4+ 4.604e-08 4.114e-08 -7.337 -7.386 -0.049 (0)
CaOH+ 6.005e-09 5.342e-09 -8.222 -8.272 -0.051 (0)
CaHSO4+ 7.413e-13 6.595e-13 -12.130 -12.181 -0.051 (0)
Cl 8.187e-03
Cl- 8.186e-03 7.269e-03 -2.087 -2.139 -0.052 17.49
FeCl+ 2.626e-07 2.336e-07 -6.581 -6.631 -0.051 (0)
MnCl+ 1.858e-07 1.657e-07 -6.731 -6.781 -0.050 -7.76
MnCl2 5.241e-10 5.258e-10 -9.281 -9.279 0.001 107.88
MnCl3- 1.180e-12 1.053e-12 -11.928 -11.978 -0.050 43.93
Fe(2) 5.018e-05
Fe+2 3.623e-05 2.328e-05 -4.441 -4.633 -0.192 -23.02
FeHCO3+ 1.013e-05 9.009e-06 -4.995 -5.045 -0.051 (0)
FeCO3 2.781e-06 2.790e-06 -5.556 -5.554 0.001 (0)
FeHPO4 5.321e-07 5.338e-07 -6.274 -6.273 0.001 (0)
FeCl+ 2.626e-07 2.336e-07 -6.581 -6.631 -0.051 (0)
FeSO4 1.114e-07 1.118e-07 -6.953 -6.952 0.001 37.75
FeOH+ 1.045e-07 9.320e-08 -6.981 -7.031 -0.050 (0)
FeH2PO4+ 3.387e-08 3.026e-08 -7.470 -7.519 -0.049 (0)
Fe(OH)2 8.327e-12 8.354e-12 -11.080 -11.078 0.001 (0)
FeHSO4+ 2.085e-14 1.855e-14 -13.681 -13.732 -0.051 (0)
Fe(OH)3- 1.167e-14 1.041e-14 -13.933 -13.982 -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+ 5.425e-05 4.814e-05 -4.266 -4.317 -0.052 8.50
KSO4- 1.035e-08 9.248e-09 -7.985 -8.034 -0.049 33.64
KHPO4- 6.050e-10 5.406e-10 -9.218 -9.267 -0.049 39.42
Mg 3.162e-04
Mg+2 3.041e-04 1.953e-04 -3.517 -3.709 -0.192 -21.04
MgHCO3+ 9.548e-06 8.486e-06 -5.020 -5.071 -0.051 5.00
MgSO4 1.101e-06 1.105e-06 -5.958 -5.957 0.001 5.16
MgCO3 7.449e-07 7.473e-07 -6.128 -6.127 0.001 -17.07
MgHPO4 6.277e-07 6.298e-07 -6.202 -6.201 0.001 (0)
MgPO4- 4.877e-08 4.357e-08 -7.312 -7.361 -0.049 (0)
MgH2PO4+ 1.383e-08 1.236e-08 -7.859 -7.908 -0.049 (0)
MgOH+ 7.920e-09 7.104e-09 -8.101 -8.149 -0.047 (0)
Mn(2) 1.330e-05
Mn+2 8.708e-06 5.596e-06 -5.060 -5.252 -0.192 -20.08
MnCO3 2.213e-06 2.220e-06 -5.655 -5.654 0.001 (0)
MnHCO3+ 2.163e-06 1.930e-06 -5.665 -5.714 -0.050 (0)
MnCl+ 1.858e-07 1.657e-07 -6.731 -6.781 -0.050 -7.76
MnSO4 2.646e-08 2.655e-08 -7.577 -7.576 0.001 30.47
MnOH+ 1.843e-09 1.644e-09 -8.734 -8.784 -0.050 (0)
MnCl2 5.241e-10 5.258e-10 -9.281 -9.279 0.001 107.88
MnCl3- 1.180e-12 1.053e-12 -11.928 -11.978 -0.050 43.93
Mn(NO3)2 5.742e-17 5.761e-17 -16.241 -16.240 0.001 45.71
Mn(OH)3- 5.847e-18 5.217e-18 -17.233 -17.283 -0.050 (0)
Mn(3) 4.786e-28
Mn+3 4.786e-28 1.928e-28 -27.320 -27.715 -0.395 (0)
N(-3) 3.144e-04
NH4+ 3.122e-04 2.757e-04 -3.506 -3.560 -0.054 17.40
NH3 2.105e-06 2.111e-06 -5.677 -5.675 0.001 23.57
NH4SO4- 1.418e-07 1.262e-07 -6.848 -6.899 -0.051 32.37
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 5.742e-17 5.761e-17 -16.241 -16.240 0.001 45.71
Na 8.359e-03
Na+ 8.339e-03 7.434e-03 -2.079 -2.129 -0.050 -2.30
NaHCO3 1.755e-05 1.761e-05 -4.756 -4.754 0.001 1.80
NaSO4- 1.347e-06 1.204e-06 -5.871 -5.920 -0.049 14.66
NaCO3- 3.643e-07 3.241e-07 -6.439 -6.489 -0.051 -2.78
NaHPO4- 9.342e-08 8.347e-08 -7.030 -7.078 -0.049 34.68
NaOH 9.018e-20 9.048e-20 -19.045 -19.043 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 9.090e-06 5.759e-06 -5.041 -5.240 -0.198 7.29
H2PO4- 2.903e-06 2.593e-06 -5.537 -5.586 -0.049 33.59
CaHPO4 1.968e-06 1.974e-06 -5.706 -5.705 0.001 (0)
MgHPO4 6.277e-07 6.298e-07 -6.202 -6.201 0.001 (0)
FeHPO4 5.321e-07 5.338e-07 -6.274 -6.273 0.001 (0)
CaPO4- 1.532e-07 1.369e-07 -6.815 -6.864 -0.049 (0)
NaHPO4- 9.342e-08 8.347e-08 -7.030 -7.078 -0.049 34.68
MgPO4- 4.877e-08 4.357e-08 -7.312 -7.361 -0.049 (0)
CaH2PO4+ 4.604e-08 4.114e-08 -7.337 -7.386 -0.049 (0)
FeH2PO4+ 3.387e-08 3.026e-08 -7.470 -7.519 -0.049 (0)
MgH2PO4+ 1.383e-08 1.236e-08 -7.859 -7.908 -0.049 (0)
KHPO4- 6.050e-10 5.406e-10 -9.218 -9.267 -0.049 39.42
PO4-3 2.163e-10 7.481e-11 -9.665 -10.126 -0.461 -21.48
H3PO4 8.179e-12 8.206e-12 -11.087 -11.086 0.001 46.44
S(6) 6.355e-05
SO4-2 5.616e-05 3.553e-05 -4.251 -4.449 -0.199 12.20
CaSO4 4.658e-06 4.673e-06 -5.332 -5.330 0.001 6.83
NaSO4- 1.347e-06 1.204e-06 -5.871 -5.920 -0.049 14.66
MgSO4 1.101e-06 1.105e-06 -5.958 -5.957 0.001 5.16
NH4SO4- 1.418e-07 1.262e-07 -6.848 -6.899 -0.051 32.37
FeSO4 1.114e-07 1.118e-07 -6.953 -6.952 0.001 37.75
MnSO4 2.646e-08 2.655e-08 -7.577 -7.576 0.001 30.47
KSO4- 1.035e-08 9.248e-09 -7.985 -8.034 -0.049 33.64
HSO4- 7.449e-11 6.627e-11 -10.128 -10.179 -0.051 39.05
CaHSO4+ 7.413e-13 6.595e-13 -12.130 -12.181 -0.051 (0)
FeHSO4+ 2.085e-14 1.855e-14 -13.681 -13.732 -0.051 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -3.40 -7.53 -4.13 CaSO4
Aragonite -0.13 -8.38 -8.26 CaCO3
Calcite 0.02 -8.38 -8.41 CaCO3
CO2(g) -2.27 -3.55 -1.28 CO2
Dolomite -0.51 -17.39 -16.89 CaMg(CO3)2
Gypsum -2.94 -7.53 -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 -11.78 52.96 64.75 Mn3O4
Hydroxyapatite 1.32 -0.77 -2.09 Ca5(PO4)3OH
Manganite -3.82 21.52 25.34 MnOOH
Melanterite -6.68 -9.08 -2.40 FeSO4:7H2O
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 0.52 -10.55 -11.08 MnCO3
Siderite 0.86 -9.93 -10.80 FeCO3
Sylvite -7.28 -6.46 0.82 KCl
Vivianite 1.85 -34.15 -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 2.33198 Seconds.
---------------------------------Get Results
sims <- geosalz.phreeqc::read_simulations(phreeqc_output)
str(sims)
#> List of 3
#> $ end_of_simulations_seconds: num 2.33
#> $ 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 [111 × 4] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:111] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name: chr [1:111] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ parameter : chr [1:111] "pH" "pe" "Specific Conductance (uS/cm, 12oC)" "Density (g/cm3)" ...
#> .. .. ..$ value : chr [1:111] "7.790" "4.000" "457" "0.99985" ...
#> .. ..$ 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 [718 × 10] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:718] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name : chr [1:718] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ element : chr [1:718] "" "" "" "B" ...
#> .. .. ..$ species : chr [1:718] "OH-" "H+" "H2O" "H3BO3" ...
#> .. .. ..$ molality : chr [1:718] "2.498e-07" "1.770e-08" "5.551e+01" "8.977e-07" ...
#> .. .. ..$ activity : chr [1:718] "2.258e-07" "1.622e-08" "9.999e-01" "8.997e-07" ...
#> .. .. ..$ log_molality : chr [1:718] "-6.602" "-7.752" "1.744" "-6.047" ...
#> .. .. ..$ log_activity : chr [1:718] "-6.646" "-7.790" "-0.000" "-6.046" ...
#> .. .. ..$ log_gamma : chr [1:718] "-0.044" "-0.038" "0.000" "0.001" ...
#> .. .. ..$ mole_v_cm3_mol: chr [1:718] "-4.74" "0.00" "18.03" "38.09" ...
#> .. ..$ saturation_indices : tibble [141 × 9] (S3: tbl_df/tbl/data.frame)
#> .. .. ..$ solution_id : chr [1:141] "1" "1" "1" "1" ...
#> .. .. ..$ solution_name : chr [1:141] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> .. .. ..$ phase : chr [1:141] "Anhydrite" "Aragonite" "Calcite" "CO2(g)" ...
#> .. .. ..$ si : num [1:141] -1.81 0.18 0.33 -2.65 -0.18 ...
#> .. .. ..$ log_iap : num [1:141] -5.96 -8.08 -8.08 -3.96 -17.09 ...
#> .. .. ..$ log_k : num [1:141] -4.15 -8.27 -8.41 -1.31 -16.91 ...
#> .. .. ..$ chemical_formula: chr [1:141] "CaSO4" "CaCO3" "CaCO3" "CO2" ...
#> .. .. ..$ temp_K : num [1:141] 285 285 285 285 285 285 285 285 285 285 ...
#> .. .. ..$ p_atm : num [1:141] 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 2.33
#> $ 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 [111 × 4] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:111] "1" "1" "1" "1" ...
#> ..$ solution_name: chr [1:111] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ parameter : chr [1:111] "pH" "pe" "Specific Conductance (uS/cm, 12oC)" "Density (g/cm3)" ...
#> ..$ value : chr [1:111] "7.790" "4.000" "457" "0.99985" ...
#> $ 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 [718 × 10] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:718] "1" "1" "1" "1" ...
#> ..$ solution_name : chr [1:718] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ element : chr [1:718] "" "" "" "B" ...
#> ..$ species : chr [1:718] "OH-" "H+" "H2O" "H3BO3" ...
#> ..$ molality : chr [1:718] "2.498e-07" "1.770e-08" "5.551e+01" "8.977e-07" ...
#> ..$ activity : chr [1:718] "2.258e-07" "1.622e-08" "9.999e-01" "8.997e-07" ...
#> ..$ log_molality : chr [1:718] "-6.602" "-7.752" "1.744" "-6.047" ...
#> ..$ log_activity : chr [1:718] "-6.646" "-7.790" "-0.000" "-6.046" ...
#> ..$ log_gamma : chr [1:718] "-0.044" "-0.038" "0.000" "0.001" ...
#> ..$ mole_v_cm3_mol: chr [1:718] "-4.74" "0.00" "18.03" "38.09" ...
#> $ saturation_indices : tibble [141 × 9] (S3: tbl_df/tbl/data.frame)
#> ..$ solution_id : chr [1:141] "1" "1" "1" "1" ...
#> ..$ solution_name : chr [1:141] "30a9e918" "30a9e918" "30a9e918" "30a9e918" ...
#> ..$ phase : chr [1:141] "Anhydrite" "Aragonite" "Calcite" "CO2(g)" ...
#> ..$ si : num [1:141] -1.81 0.18 0.33 -2.65 -0.18 ...
#> ..$ log_iap : num [1:141] -5.96 -8.08 -8.08 -3.96 -17.09 ...
#> ..$ log_k : num [1:141] -4.15 -8.27 -8.41 -1.31 -16.91 ...
#> ..$ chemical_formula: chr [1:141] "CaSO4" "CaCO3" "CaCO3" "CO2" ...
#> ..$ temp_K : num [1:141] 285 285 285 285 285 285 285 285 285 285 ...
#> ..$ p_atm : num [1:141] 1 1 1 1 1 1 1 1 1 1 ...Export to Excel
openxlsx::write.xlsx(
x = sims_list,
file = "phreeqc_output.xlsx",
overwrite = TRUE
)