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iphreeqc/frezchem.dat
Darth Vader 39086e3af2 Squashed 'database/' changes from 488636ae..20e6e440 
20e6e440 still produces different residuals
6ea9caf0 Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases
c1c97a85 before H2S
a7be9fcf Updated Amm.dat, phreeqc.dat, pitzer.dat for H2S(g)
b40b25fd Another SIT database
fce334ff use cmake for valgrind tests
90f9cb53 checking in test cases using latest revisions. degree sign in pitzer.dat
d45a37e0 database UTF-8
3aa7a146 Tony database update, kinetic_rates example
f385cf57 Tony's updates March 10, 2021
88afb660 Tony's changes March 10, 2021.
4396def4 add databases
e4e5449a [wphast] updated date
4c209593 [phreeqc3] updated image location
beaab1d6 more characters
6b8138c2 fixed degree sign
759cac1f fixed some sit.dat characters
3f258562 updated databases
8be6ec5f update to charlton master
2560903d [phreeqci] Testing subtree merges
1d71804f Merge commit 'a400365a5e06a9cd2ac0aa6e2c51fa4797c631f8'
a400365a [phreeqc3] Testing subtree merges
4296b155 Merge commit '0e8069e37275f23d47e04bd6b7873ec56dfdf088'
0e8069e3 Fixed bug with more porosities than cells in TRANSPORT. Added silica sorption to databases. Revised CalPortDiff
fa7cbaf5 Added .gitlab-ci.yml
6a8d5088 Added .gitlab-ci.yml
cfc208b0 updated installer
164b85d3 Fixed some bugs with iso.dat inverse modeling, added test case. Still does not generate [13C](4) and [13C](-4) from SOLUTION
06e25ec8 Correction to core10.dat from Neveu

git-subtree-dir: database
git-subtree-split: 20e6e440f056358f9887ada878a76d8e3d4ecc64
2021-10-30 22:54:23 +00:00

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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 adaped 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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