Mnsite10.ppi
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# demonstrates how to add sample points to a predominance diagram for Mn
# diagram based on a specific water chemistry - here Site 10
SPECIATION
jobtitle "Mn at Site 10 compared with other groundwater sources"
calculationType ht1
calculationMethod 1
mainspecies "Mn"
xmin 3
xmax 10
ymin -80.0
ymax 0.0
resolution 200
PLOT
plottitle "Site 10"
xtitle pH
extrasymbolslines "extrasymbolslincslst.dat" # contains the coordinates etc of the sample points to place on plot
extratext "extratextmainspecies.dat" # extra annotation for plot
yscale pe # use pe for yscale even though redox driven by fO2(g)
pxmin 3 # force plot range and tick interval
pxmax 10.
pxmajor 1
pymin -10
pymax 20
infocolor nd black # turn off info block but turn on filename only
labelsize 2
CHEMISTRY
# first simulation - initial solution calculations
include 'ht1.inc' # standard file for making a predominance plot
PHASES
Salt # used below
NaCl = Na+ + Cl-
log_k 0
SOLUTION_SPREAD
Description temp pH pe Ba Ca Cl O(0) F Fe C(4) K Mg Mn Na N(3) N(5) Si S(6) Sr
mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw as HCO3 mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw mg/kgw as SO4 mg/kgw
# Site 1 11.2 7.08 3.63 0.0369 176 114 0.3 0.294 0.67 344 3.45 13 0.0294 75.3 0.12 0.077 3.96 166 0.816
# Site 2 7.1 7.03 3.38 0.0422 209 102 0.17 0.203 0.85 355 4.54 12.4 0.0347 93.5 0.0987 0.265 3.7 272 0.713
# Site 3 10.2 7.04 3.02 0.0408 189 86.2 0.17 0.145 0.558 345 6.36 11.2 0.0306 42.8 0.0323 0.264 3.38 201 0.573
# Site 4 10.1 7.01 4.58 0.0098 168 55.9 0.11 0.263 0.0338 332 4.74 11 0.0078 38.3 0.0512 2.55 3.37 168 0.694
# Site 5 10.0 7.06 3.92 0.0136 184 59.5 0.11 0.376 0.123 353 3.36 12.1 0.0114 48.6 0.123 0.341 3.59 196 0.947
# Site 6 10.8 7.18 1.67 0.0272 132 46.6 0.14 0.558 0.413 312 2.89 13.2 0.0066 51.9 0.239 -0.05 4.02 142 1.13
# Site 7 9.9 7.14 1.48 0.0169 142 46.3 0.17 0.225 0.643 340 3.25 24.6 0.0068 53.9 0.347 -0.05 4.9 199 1.85
# Site 8 6.0 7.03 3.03 0.0389 204 102 0.31 0.21 0.899 379 4.43 12.3 0.0406 91 0.0975 0.209 3.47 262 0.695
# Site 9 10.3 7.05 7.63 0.007 170 55.5 2.18 0.1 0.0025 310 2.71 7.06 0.00066 26 -0.007 4.5 3.22 127 0.373
Site 10 10.0 7.09 5.20 0.0083 178 55.6 2.82 0.084 0.0252 310 2.9 6.57 0.0039 26.7 -0.007 5.23 3.37 131 0.348
# Site 11 10.3 7.29 6.47 0.0091 176 56 1.89 0.095 0.0025 315 2.85 7.37 0.00053 27.5 0.0146 4.23 3.34 134 0.39
# Site 12 10.2 7.1 3.81 0.0068 173 71.6 1.34 0.135 0.0251 307 3.07 6.88 0.00095 40.4 0.019 4.49 3.11 137 0.404
# Site 13 11.0 7.09 3.50 0.0123 169 58 8.74 0.059 0.0025 263 4.59 7.38 0.00008 23.6 -0.007 16.3 2.9 110 0.27
# Site 14 10.2 7.22 1.93 0.0132 176 42 0.21 0.272 0.209 307 2.68 8.09 0.0056 22.3 0.0747 -0.05 2.74 171 0.679
# Site 15 10.2 7.18 3.40 0.0142 168 45.1 0.21 0.355 0.132 318 3.33 8.48 0.0047 29.9 0.0924 -0.05 2.87 163 0.698
# Site 16 6.2 7.09 3.15 0.0135 160 55.7 0.14 0.253 4.23 346 2.62 15.1 0.0657 36.6 0.1 -0.05 4.24 153 0.81
# Site 17 10.2 6.51 3.90 0.0124 166 45.2 0.21 0.362 0.336 317 3.19 8.33 0.0084 29.3 0.0911 -0.05 2.9 159 0.708
# Site 18 10.4 7.03 3.06 0.0159 173 46.7 0.22 0.398 0.154 314 3.48 9.26 0.0047 33.2 0.106 -0.05 3.1 167 0.803
# Site 19 9.3 7.23 7.53 0.0078 181 45.4 0.1 0.213 1.36 311 3.1 7.04 0.0184 19.6 0.0232 -0.05 2.92 178 0.538
# Site 20 10.1 7.07 6.86 0.0089 183 44.9 0.1 0.241 0.132 317 3.09 7.39 0.0059 20.4 0.033 -0.05 2.91 175 0.602
END
# second (final) simulation)
USE solution 1
EQUILIBRIUM_PHASES 1
Fix_H+ -<x_axis> NaOH 10
-force_equality true
O2(g) <y_axis> 10
CO2(g) -3.5 # degas
Salt -12 10 dissolve # ensures that there will always be sufficient Na present for Fix_H+
Calcite 0 0
Gypsum 0 0
Dolomite 0 0
Siderite 0 0
Quartz 0 0
Fe(OH)3(a) 0 0
Hausmannite 0 0
Pyrolusite 0 0
Manganite 0 0
Rhodochrosite(d) 0 0 # disordered
Pyrochroite 0 0
# Birnessite 0 0 # more stable than Pyrolusite - suppress
Bixbyite 0 0
Fluorite 0 0
Barite 0 0
END
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