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iphreeqc/frezchem.dat
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PITZER
-MacInnes false
-use_etheta true
-redox false
SOLUTION_MASTER_SPECIES
H H+ -1. H 1.008
H(1) H+ -1. 0.0
E e- 0.0 0.0 0.0
O H2O 0.0 O 15.999
O(-2) H2O 0.0 0.0
Ca Ca+2 0.0 Ca 40.08
Mg Mg+2 0.0 Mg 24.31
Na Na+ 0.0 Na 22.99
K K+ 0.0 K 39.1
Cl Cl- 0.0 Cl 35.45
C CO3-2 2.0 HCO3 12.015
C(4) CO3-2 2.0 HCO3 12.015
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.046
S SO4-2 0.0 SO4 32.064
S(6) SO4-2 0.0 SO4
SOLUTION_SPECIES
H+ = H+
-dw 9.31e-9
e- = e-
H2O = H2O
Ca+2 = Ca+2
-dw 0.793e-9
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1
Mg+2 = Mg+2
-dw 0.705e-9
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1
Na+ = Na+
-dw 1.33e-9
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1
# for calculating densities (rho) when I > 3...
# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
K+ = K+
-dw 1.96e-9
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1
Cl- = Cl-
-dw 2.03e-9
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1
CO3-2 = CO3-2
-dw 0.955e-9
-Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1
SO4-2 = SO4-2
-dw 1.07e-9
-Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1
H2O = OH- + H+
-analytic -1896.830553 -1.15387159 41390.2015 825.37519 -949444.6 0.000634273
-dw 5.27e-9
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1
CO3-2 + H+ = HCO3-
-analytic 107.887088 0.03252849 -5151.7879 -38.92561 563713.8 0
-dw 1.18e-9
-Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1
CO3-2 + 2 H+ = CO2 + H2O
-analytic 464.196482 0.09344813 -26986.1558 -165.75951 2248628.7 0
-dw 1.92e-9
-Vm 20.85 -46.93 -79.0 27.9 -0.193 # ref. 1
Ca+2 + CO3-2 = CaCO3
-analytic 1228.805836 0.29943997 -35512.7505 -485.818 0 0
# -dw 4.46e-10 # complexes: calc'd with the Pikal formula
# -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
Mg+2 + H2O = MgOH+ + H+
-analytic -0.506735 0 -3369.8212 0 0 0
Mg+2 + CO3-2 = MgCO3
-analytic -32.225085 0 1093.4862 12.72433 0 0
-dw 4.21e-10
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
PHASES
Anhydrite
CaSO4 = Ca+2 + SO4-2
-analytic -2035.568365 -1.38413871 45210.0023 901.547204 -1037066.3 0.000823464
Vm 45.94
Antarcticite
CaCl2:6H2O = Ca+2 + 2Cl- + 6H2O
-analytic -38613.99886 -14.14140164 1381731.005 15479.47256 -52024247.5 0.005422163
Vm 128.12
Aphthitalite
Na2SO4:3K2SO4 = 2Na+ + 6K+ + 4SO4-2
-analytic -26.960941 0.06631698 0 0 0 0
Vm 246.24
Aragonite
CaCO3 = CO3-2 + Ca+2
-analytic -171.977314 -0.07799321 2903.2929 71.595 0 0
Vm 34.15
Arcanite
K2SO4 = + 1.0000 SO4-- + 2.0000 K+
-analytic 2.822914 0 -1371.198 0 0 0
Vm 65.50
Bischofite
MgCl2:6H2O = Mg+2 + 2Cl- + 6H2O
-analytic 326.68721 0.05106637 -10563.0802 -121.990076 0 0
Vm 129.57
Bloedite
Na2Mg(SO4)2:4H2O = + Mg+2 + 2Na+ + 2SO4-2 + 4H2O
-analytic -3.436181 0.00357 0 0 0 0
Vm 149.98
Calcite
CaCO3 = CO3-2 + Ca+2
-analytic -171.906481 -0.07799321 2839.3192 71.595 0 0
Vm 36.93
Carnallite
KMgCl3:6H2O = K+ + Mg++ + 3Cl- + 6H2O
-analytic -474.012921 -0.28178438 8424.3363 213.374612 -235565.9 9.81779E-05
Vm 172.58
Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-analytic -23.999547 0 2062.2473 0 0 0
Vm 64.34
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
-analytical 1.718069 0 -1073.1417 0 0 0
Vm 146.71
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-analytic -2136.655631 -1.43513531 47367.1982 944.564423 -1086550.1 0.000855338
Vm 74.69
Halite
NaCl = Cl- + Na+
-analytic 596.809454 0.73058662 9360.9197 -315.516708 -1749318.4 -0.000495535
Vm 27.02
Hexahydrite
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
-analytic -2.513523 0.00297531 0 0 0 0
Vm 132.58
Hydrohalite
NaCl:2H2O = Na+ + Cl- + 2H2O
-analytic -2366.884053 -1.81627952 24690.3183 1098.482092 1523945.4 0.001033303
Vm 57.96
Hydromagnesite
(MgCO3)3:Mg(OH)2:3H2O = 4Mg+2 + 3CO3-2 + 2OH- + 3H2O
-analytic -55.503269 0 5585.4613 0 0 0
Vm 169.13
Ikaite
CaCO3:6H2O = Ca+2 + CO3-2 + 6H2O
-analytic 0.159812 0 -2011.1005 0 0 0
Vm 117.54
Kalicinite
KHCO3 = K+ + HCO3-
-analytic -2.823001 0.00565068 0 0 0 1.49489E-05
Vm 46.14
Kieserite
MgSO4:H2O = Mg+2 + SO4-2 + H2O
-analytic 56.731193 -0.36657234 0 0 0 0.000588992
Vm 56.60
Landsfordite
MgCO3:5H2O = Mg+2 + CO3-2 + 5H2O
-analytic 34372.12012 24.21262132 -766987.6164 -15294.74182 17593834.6 -0.015476732
Vm 100.80
Magnesite
MgCO3 = CO3-2 + Mg+2
-analytic -12.551979 0 1348.1804 0 0 0
Vm 28.02
Meridianite
MgSO4:11H2O = Mg+2 + SO4-2 + 11H2O
-analytic -13.417432 0.04061372 0 0 0 0
Vm 207.44
MgCl2:8H2O
MgCl2:8H2O = Mg+2 + 2Cl- + 8H2O
-analytic 989.331411 0.28201417 -27059.8088 -395.438891 0 0
Vm 159.08
MgCl2:12H2O
MgCl2:12H2O = Mg+2 + 2Cl- + 12H2O
-analytic 6251.417981 18.27412717 610125.588 -4799.728491 -54142200.5 -0.014127812
Vm 218.10
Mirabilite
Na2SO4:10H2O = SO4-2 + 2Na+ + 10H2O
-analytic -20.12422 0.07613508 0 0 0 -4.26568E-05
Vm 219.80
Na2CO3:7H2O
Na2CO3:7H2O = 2Na+ + CO3-2 + 7H2O
-analytic -7.848843 0.02485766 0 0 0 0
Vm 153.71
Nahcolite
NaHCO3 = HCO3- + Na+
-analytic 5733.307217 4.09729508 -128132.8263 -2555.137922 2939222.2 -0.002655951
Vm 38.91
Natron
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10H2O
-analytic -3.414245 -0.02520158 0 0 0 0.000113891
Vm 198.71
Nesquehonite
MgCO3:3H2O = CO3-2 + Mg+2 + 3H2O
-analytic 25.395192 -0.20362652 0 0 0 0.000337509
Vm 74.79
Picromerite
MgSO4:K2SO4:6H2O = Mg+2 + 2SO4-2 + 2K+ + 6H2O
-analytic -37.615383 0.20453793 0 0 0 -0.000312121
Vm 191.78
Sylvite
KCl = K+ + Cl-
-analytic -114.93339 -0.1612449 -3569.5943 66.15685 307041.4 9.81432E-05
Vm 37.52
Tachyhydrite
CaCl2:(MgCl2)2:12H2O = Ca+2 + 6Cl- + 2Mg+2 + 12H2O
-analytic 34.907631 -0.06028307 0 0 0 0
Vm 311.81
Thenardite
Na2SO4 = 2Na+ + SO4-2
-analytic -0.53789 0.0008381 0 0 0 0
Vm 53.33
Trona
Na3H(CO3)2:2H2O = 3Na+ + HCO3- + CO3-2 + 2H2O
-analytic -4.337187 0.01113429 0 0 0 0
Vm 107.02
Vaterite
CaCO3 = Ca+2 + CO3-2
-analytic -172.129491 -0.07799321 3074.6881 71.595 0 0
Vm 37.72
Ice(s)
H2O = H2O
-analytic -485.2923 -0.2382738 13615.59 203.8087 -365935.2 0.000118951
Vm 19.65
CO2(g)
CO2 = CO2
-analytic 108.386483 0.01985076 -6919.5315 -40.45154 669365.1 0
-T_c 304.2 # critical T, K
-P_c 72.80 # critical P, atm
-Omega 0.225 # acentric factor
PITZER
-B0
Ca+2 Cl- 0.304058 1265.271 11.94793 -0.03558926 1.64514E-05 -3394.2
Ca+2 HCO3- 0.182545 -576520.518 -5661.1237 18.447305 -0.009989 0
Ca+2 OH- -0.1747 0 0 0 0 0
Ca+2 SO4-2 0.115384 145.327 2.57051 -0.01120842 1.68444E-05 -6826.8
H+ Cl- 0.197946 0 0 -0.00053053 0 0
H+ SO4-2 0.0298 0 0 0 0 0
K+ Cl- 0.048342 -758.497 -4.69717 0.01003107 -3.7342E-06 64
K+ CO3-2 0.1288 0 0 0.0011 0 0
K+ HCO3- -0.010702 -0.001 0 0.001 0 0
K+ OH- 0.1298 0 0 0 0 0
K+ SO4-2 0.003795 22.492 0.2029 0.00165088 9.746E-07 -540.7
Mg+2 Cl- 0.351542 -392.241 -17.65506 0.0703283 -4.17563E-05 -117885
Mg+2 HCO3- -0.009313 -273406.172 -2607.1152 8.25084 -0.00434 0
Mg+2 SO4-2 0.126545 470.866 6.08307 -0.03139609 2.82462E-05 -15937.6
MgOH+ Cl- -0.1 0 0 0 0 0
Na+ Cl- 0.076276 -886.777 -4.19728 0.00613645 -1.1006E-06 8942.9
Na+ CO3-2 0.036205 1108.376 11.19856 -0.02330165 0 0
Na+ HCO3- 0.028002 682.886 6.89959 -0.01445932 0 0
Na+ OH- -0.079596 13870.605 120.12506 -0.40580835 0.000231103 -318176
Na+ SO4-2 0.038071 -26.946 -0.36262 0.00595978 -1.6429E-06 945
-B1
Ca+2 Cl- 1.708132 0 0 -0.015417 0.000031791 0
Ca+2 HCO3- 0.300039 26492.24 183.13156 -0.37258767 0.000089691 0
Ca+2 OH- -0.2303 0 0 0 0 0
Ca+2 SO4-2 3.56045 -6591.464 -37.68237 0.17530628 -0.000174047 103372
H+ Cl- 0.176822 -30287.948 -205.82977 0.59473772 -0.000307166 793994.6
K+ Cl- 0.210434 -14898.951 -173.19076 0.55331238 -0.000283943 -412199.8
K+ CO3-2 1.432996 0.001 0 0.00436 0 0
K+ HCO3- 0.0478 0.001 0.00001 0.00109999 0 0
K+ OH- 0.32 0 0 0 0 0
K+ SO4-2 1.052416 767.611 6.36874 -0.03159629 2.98397E-05 -16995.7
Mg+2 Cl- 1.821364 -65485.608 1302.23382 -6.71036992 0.004429219 13522889.4
Mg+2 HCO3- 0.804725 3203209.695 29927.1515 -92.77793541 0.0477642 0
Mg+2 SO4-2 3.491512 2603.294 34.29203 -0.13991327 0.000161578 -90018.9
MgOH+ Cl- 1.658 0 0 0 0 0
Na+ Cl- 0.280431 -8677.858 -94.69966 0.2944375 -0.000147476 -191956
Na+ CO3-2 1.512069 4412.512 44.58207 -0.09989121 0 0
Na+ HCO3- 0.044005 1129.389 11.41086 -0.02446734 0 0
Na+ OH- 0.253083 10166.406 88.04521 -0.30719174 0.000185849 -233205.9
Na+ SO4-2 1.035408 -106.397 -1.89717 0.01819155 -8.1292E-06 4580.4
-B2
Ca+2 OH- -5.72 0 0 0 0 0
Ca+2 SO4-2 -61.685514 21440.768 133.72156 -0.59337506 0.000399407 -359056.7
Mg+2 SO4-2 -6.243985 245008.193 1276.67549 -6.82364722 0.007402746 -3561447.4
-C0
Ca+2 Cl- -0.00199 125.363 -0.64691 0.00444735 -3.2027E-06 -12466.4
Ca+2 SO4-2 0.039751 70.752 0.59046 -0.00274756 3.6688E-06 -1597.7
H+ Cl- -0.002891 0 0 0.00001735 -5.94E-08 0
H+ SO4-2 0.0438 0 0 0 0 0
K+ Cl- -0.000839 91.27 0.58481 -0.00129068 4.911E-07 -11.4
K+ CO3-2 0.0005 0 0 0 0 0
K+ OH- 0.0041 0 0 0 0 0
K+ SO4-2 0.014845 6.792 0.12817 -0.00049111 5.849E-07 -332
Mg+2 Cl- 0.006507 0 0 -0.00024995 2.418E-07 0
Mg+2 SO4-2 0.05291 -6.004 -0.43928 0.00120236 -1.9372E-06 1116.1
Na+ Cl- 0.001271 52.6 0.07951 0.00031974 -3.195E-07 -1237.7
Na+ CO3-2 0.0052 0 0 0 0 0
Na+ OH- 0.004116 500.658 4.3359 -0.01615845 1.05123E-05 -11484.5
Na+ SO4-2 -0.002331 -0.711 -0.04568 -0.00053454 -2.014E-07 116.1
-LAMDA
Ca+2 CO2 0.164379 245541.544 2452.50972 -8.101555 0.00442472 0
Cl- CO2 0.02048 -33159.618 -315.82788 0.9964326 -0.00052122 0
K+ CO2 0.044942 -55954.193 -546.07447 1.7670079 -0.0009487 0
Mg+2 CO2 0.144733 3589.474 104.34527 -0.541843 0.00038812 0
Na+ CO2 0.081474 109399.341 1047.02157 -3.326566 0.0017532 0
SO4-2 CO2 0.138973 -33927.762 -457.01574 1.8270948 -0.00114272 0
-PSI
Ca+2 H+ Cl- -0.0142 0 0 0 0 0
Ca+2 Mg+2 Cl- -0.02381 -981.659 -7.4062 0.01303773 0 0
Ca+2 Mg+2 SO4-2 0.024 0 0 0 0 0
Cl- CO3-2 K+ 0.004 0 0 0 0 0
Cl- CO3-2 Na+ 0.008656 -6.96 -0.08625 0.00037348 -4.315E-07 227.1
Cl- HCO3- Mg+2 -0.096 0 0 0 0 0
Cl- HCO3- Na+ -0.012777 -6.334 -0.10633 0.00042061 -5.501E-07 279
Cl- OH- Ca+2 -0.025 0 0 0 0 0
Cl- OH- K+ -0.006 0 0 0 0 0
Cl- OH- Na+ -0.006 0 0 0 0 0
Cl- SO4-2 Ca+2 -0.054444 -27.382 -0.49859 0.00202214 -2.5738E-06 1303.4
Cl- SO4-2 K+ -0.003829 -9.341 -0.12911 0.00036001 -6.009E-07 334
Cl- SO4-2 Mg+2 -0.01833 -21.244 0.02933 -0.00019719 1.618E-07 -66.2
Cl- SO4-2 Na+ -0.001451 12.605 0.1146 -0.00056411 0.000000528 -309.6
HCO3- CO3-2 K+ 0.012 0 0 0 0 0
HCO3- CO3-2 Na+ 0.002 0 0 0 0 0
K+ Ca+2 Cl- -0.028561 -13.439 0 0.00025428 0 0
K+ Ca+2 SO4-2 -0.028561 -13.439 0 0.00025428 0 0
K+ H+ Cl- -0.0114 0 0 0 0 0
K+ H+ SO4-2 0.130006 0 0 0.005456 0 0
K+ Mg+2 Cl- -0.049483 -28.991 0 -0.00000875 0 0
K+ Mg+2 SO4-2 -0.124362 -8.156 -0.36908 0.00150172 -1.9823E-06 954.2
Mg+2 H+ Cl- -0.0077 0 0 0 0 0
Mg+2 MgOH+ Cl- 0.028 0 0 0 0 0
Na+ Ca+2 Cl- -0.003297 0 1.8475 -0.01299 0.00001106 0
Na+ Ca+2 SO4-2 -0.073409 -7353.945 -53.26546 0.23794424 -0.00024367 143653.4
Na+ H+ Cl- -0.004 0 0 0 0 0
Na+ K+ Cl- -0.002539 -204.354 -1.09448 0.00146803 0 0
Na+ K+ CO3-2 0.003 0 0 0 0 0
Na+ K+ HCO3- -0.0079 0 0 0 0 0
Na+ K+ SO4-2 0.003969 -1192.758 -7.92204 0.03628726 -3.72313E-05 21474.2
Na+ Mg+2 Cl- -0.008172 1.994 0 0.00005446 0 0
Na+ Mg+2 SO4-2 -0.009911 -36.718 -0.15613 0.00124948 -1.3145E-06 447
OH- CO3-2 Na+ -0.017 0 0 0 0 0
SO4-2 CO3-2 K+ -0.009 0 0 0 0 0
SO4-2 CO3-2 Na+ 0.004501 9.126 0.24028 -0.00098138 1.2522E-06 -627.3
SO4-2 HCO3- Mg+2 -0.161 0 0 0 0 0
SO4-2 HCO3- Na+ -0.005 0 0 0 0 0
SO4-2 OH- K+ -0.05 0 0 0 0 0
SO4-2 OH- Na+ -0.009 0 0 0 0 0
OH- CO3-2 K+ -0.01 0 0 0 0 0
-THETA
Ca+2 H+ 0.092 0 0 0 0 0
Ca+2 Mg+2 0.124367 -983.114 0 -0.00634242 0 0
Cl- CO3-2 -0.02 0 0 0 0 0
Cl- HCO3- 0.03 0 0 0 0 0
Cl- OH- -0.05 0 0 0 0 0
Cl- SO4-2 0.045973 -35.626 -0.29988 0.00128989 -0.000001378 794.3
HCO3- CO3-2 -0.04 0 0 0 0 0
K+ Ca+2 0.056416 -284.94 0 -0.00454 0 0
K+ H+ 0.005 0 0 0 0 0
K+ Mg+2 0.1167 0 0 0 0 0
Mg+2 H+ 0.1 0 0 0 0 0
Na+ Ca+2 0.048535 39.673 0.36653 -0.00159002 1.6783E-06 -967.4
Na+ H+ 0.036 0 0 0 0 0
Na+ K+ -0.00948 612.415 3.02995 -0.00369038 0 0
Na+ Mg+2 0.07 0 0 0 0 0
OH- CO3-2 0.1 0 0 0 0 0
SO4-2 CO3-2 0.02 0 0 0 0 0
SO4-2 HCO3- 0.01 0 0 0 0 0
SO4-2 OH- -0.013 0 0 0 0 0
-ZETA
Ca+2 Cl- CO2 -0.014131 5256.844 27.37745 -0.018002 -2.47349E-05 0
H+ Cl- CO2 -0.004705 16334.389 152.38388 -0.470474 0.000240526 0
K+ Cl- CO2 -0.01207 6853.264 73.79977 -0.257891 0.000147333 0
K+ SO4-2 CO2 -0.000358 30756.867 611.37561 -2.860763 0.001951086 0
Mg+2 Cl- CO2 -0.009847 27726.81 253.62319 -0.772286 0.000391603 0
Mg+2 SO4-2 CO2 -0.041586 143162.608 1412.3029 -4.608331 0.002489207 0
Na+ Cl- CO2 -0.000572 6879.031 73.74512 -0.258005 0.000147823 0
Na+ SO4-2 CO2 -0.037454 -1399082.37 -12630.27457 37.930519 -0.0189473 0
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
X- = X-
log_k 0.0
Na+ + X- = NaX
log_k 0.0
K+ + X- = KX
log_k 0.7
delta_h -4.3 # Jardine & Sparks, 1984
Ca+2 + 2X- = CaX2
log_k 0.8
delta_h 7.2 # Van Bladel & Gheyl, 1980
Mg+2 + 2X- = MgX2
log_k 0.6
delta_h 7.4 # Laudelout et al., 1968
SURFACE_MASTER_SPECIES
Hfo_s Hfo_sOH
Hfo_w Hfo_wOH
SURFACE_SPECIES
# All surface data from
# Dzombak and Morel, 1990
#
#
# Acid-base data from table 5.7
#
# strong binding site--Hfo_s,
Hfo_sOH = Hfo_sOH
log_k 0.0
Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.29 # = pKa1,int
Hfo_sOH = Hfo_sO- + H+
log_k -8.93 # = -pKa2,int
# weak binding site--Hfo_w
Hfo_wOH = Hfo_wOH
log_k 0.0
Hfo_wOH + H+ = Hfo_wOH2+
log_k 7.29 # = pKa1,int
Hfo_wOH = Hfo_wO- + H+
log_k -8.93 # = -pKa2,int
###############################################
# CATIONS #
###############################################
#
# Cations from table 10.1 or 10.5
#
# Calcium
Hfo_sOH + Ca+2 = Hfo_sOHCa+2
log_k 4.97
Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
log_k -5.85
#
# Derived constants table 10.5
#
# Magnesium
Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
log_k -4.6
###############################################
# ANIONS #
###############################################
#
# Anions from table 10.8
#
# Sulfate
Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
log_k 7.78
Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
log_k 0.79
#
# Carbonate: Van Geen et al., 1994 reoptimized for HFO
# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
#
# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
# log_k 12.56
#
# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
# log_k 20.62
END
MEAN GAM
CaCl2
CaSO4
CaCO3
Ca(OH)2
MgCl2
MgSO4
MgCO3
Mg(OH)2
NaCl
Na2SO4
NaHCO3
Na2CO3
NaOH
KCl
K2SO4
KHCO3
K2CO3
KOH
HCl
H2SO4
HBr
END
# =============================================================================================
#This database is based on the low-temperature Pitzer model
#in the Na-K-Ca-Mg-H-Cl-SO4-CO3-HCO3-OH-H2O system, valid from 25 deg C
#to -60 deg C. The model was developed by Spencer et al (1990), Marion and Farren (1999), and Marion (2001):
#
# Spencer, R. J., N. Møller, and J. H. Weare (1990)
# The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25°C
# Geochimica et Cosmochimica Acta, 54(3), 575-590.
#
# Marion, G. M., and R. E. Farren (1999)
# Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model
# Geochimica et Cosmochimica Acta, 63(9), 1305-1318.
#
# Marion, G. M. (2001)
# Carbonate mineral solubility at low temperatures in the Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system
# Geochimica et Cosmochimica Acta, 65(12), 1883-1896.
#
#For solid phases, molar volumes are taken from Marion et al. (2005):
#
# Marion, G. M., J. S. Kargel, D. C. Catling, and S. D. Jakubowski (2005)
# Effects of pressure on aqueous chemical equilibria at subzero temperatures with applications to Europa
# Geochimica et Cosmochimica Acta, 69(2), 259-274.
#
#The original implementation of this model was in the fortran based FREZCHEM
#model, as described by Marion and Grant (1994) and Marion and Kargel (2008):
#
# Marion, G. M., and S. A. Grant (1994)
# FREZCHEM: A chemical-thermodynamic model for aqueous solutions at subzero temperatures
# Cold Regions Research & Engineering Laboratory, U.S. Army Corps of Engineers, Hanover, NH.
#
# Marion, G. M., and J. S. Kargel (2008)
# Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits
# Springer, Berlin/Heidelberg.
#
#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013):
#
# Toner, J. D., and R. S. Sletten (2013)
# The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport
# Geochimica et Cosmochimica Acta, 110, 84-105.
#
#See Fig. 2.2 in Toner and Sletten (2013) for a comparison between
#PHREEQC and FREZCHEM for freezing seawater. Please cite appropriate
#references when using this database.
#
# =============================================================================================
#
# For the reaction aA + bB = cC + dD,
# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),
# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
# hard-coded in calc_PR():
# kij CH4 CO2 H2S N2
# H2O 0.49 0.19 0.19 0.49
# =============================================================================================
# The molar volumes of solids are entered with
# -Vm vm cm3/mol
# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted.
# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from
# Deer, Howie and Zussman, The rock-forming minerals, Longman.
# --------------------
# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-
# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with
# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4
# The volume (cm3/mol) is
# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) +
# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)
# + z^2 / 2 * Av * f(I^0.5)
# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4
# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899).
# 41.84 transforms cal/bar/mol into cm3/mol.
# pb is pressure in bar.
# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the
# Born equation.
# z is charge of the solute species.
# Av is the Debye-Hückel limiting slope.
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
# f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
#
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49-67.
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
#
#
# =============================================================================================
# It remains the responsibility of the user to check the calculated results, for example with
# measured solubilities as a function of (P, T).
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