pyEQL 1.4.0rc9__cp312-cp312-win_amd64.whl

pyEQL/phreeqc/database/pitzer.dat

@@ -0,0 +1,1044 @@
+# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
+#   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
+# Details are given at the end of this file.
+
+SOLUTION_MASTER_SPECIES
+Alkalinity  CO3-2   1   Ca0.5(CO3)0.5   50.05
+B           B(OH)3  0   B               10.81
+Ba          Ba+2    0   Ba              137.33
+Br          Br-     0   Br              79.904
+C           CO3-2   2   HCO3            12.0111
+C(4)        CO3-2   2   HCO3            12.0111
+Ca          Ca+2    0   Ca              40.08
+Cl          Cl-     0   Cl              35.453
+E           e-      1   0.0             0.0
+Fe          Fe+2    0   Fe              55.847
+H           H+      -1  H               1.008
+H(1)        H+      -1  0.0
+K           K+      0   K               39.0983
+Li          Li+     0   Li              6.941
+Mg          Mg+2    0   Mg              24.305
+Mn          Mn+2    0   Mn              54.938
+Na          Na+     0   Na              22.9898
+O           H2O     0   O               16.00
+O(-2)       H2O     0   0.0
+S           SO4-2   0   SO4             32.064
+S(6)        SO4-2   0   SO4
+Si          H4SiO4  0   SiO2            28.0843
+Sr          Sr+2    0   Sr              87.62
+# redox-uncoupled gases 
+Hdg         Hdg     0   Hdg             2.016   # H2 gas
+Oxg         Oxg     0   Oxg             32      # Oxygen gas
+Mtg         Mtg     0   Mtg             16.032  # CH4 gas
+Sg          H2Sg    0   H2Sg            32.064  # H2S gas
+Ntg         Ntg     0   Ntg             28.0134 # N2 gas
+
+SOLUTION_SPECIES
+H+ = H+
+	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
+	-dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0
+#	   Dw(25 C) dw_T  a     a2   visc  a3   a_v_dif
+# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
+
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.415 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
+# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
+# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
+
+# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
+e- = e-
+H2O = H2O
+	-dw 2.299e-9 -254
+Li+ = Li+
+	-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
+	-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
+	-dw 1.03e-9 -14 4.03 0.8341 1.679
+Na+ = Na+
+	-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
+# 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
+	-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
+	-dw 1.33e-9 75 3.627 0 0.7037
+K+ = K+
+	-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
+	-viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
+	-dw 1.96e-9 254 3.484 0 0.1964
+Mg+2 = Mg+2
+	-Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
+	-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
+	-dw 0.705e-9 -4 5.569 0 1.047
+Ca+2 = Ca+2
+	-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
+	-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
+	-dw 0.792e-9 34 5.411 0 1.046
+Sr+2 = Sr+2
+	-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
+	-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
+	-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
+Ba+2 = Ba+2
+	-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
+	-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
+	-dw 0.848e-9 174 10.53 0 3
+Mn+2 = Mn+2
+	-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
+	-dw 0.688e-9
+Fe+2 = Fe+2
+	-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
+	-dw 0.719e-9
+Cl- = Cl-
+	-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
+	-viscosity 0 0 0 0 0 0 1 # the reference solute
+	-dw 2.033e-9 216 3.16 0.2071 0.7432
+CO3-2 = CO3-2
+	-Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
+	-viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754
+	-dw 0.955e-9 -60 2.257 0.1022 0.4136
+SO4-2 = SO4-2
+	-Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
+	-viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21
+	-dw 1.07e-9 -63 0.397 0.982 1.01
+B(OH)3 = B(OH)3
+	-Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt
+	-dw 1.1e-9
+Br- = Br-
+	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
+	-dw 2.09e-9 208 3.5 0 0.5737
+H4SiO4 = H4SiO4
+	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
+	-dw 1.1e-9
+# redox-uncoupled gases
+Hdg = Hdg # H2
+	-Vm 6.52 0.78 0.12 # supcrt
+	-dw 5.13e-9
+Oxg = Oxg # O2
+	-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
+	-dw 2.35e-9
+Mtg = Mtg # CH4
+	-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 1.85e-9
+Ntg = Ntg # N2
+	-Vm 7 # Pray et al., 1952, IEC 44 1146
+	-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
+H2Sg = H2Sg # H2S
+        -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
+	-dw 2.1e-9
+# aqueous species
+H2O = OH- + H+
+	-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
+	-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
+	-viscosity -2.26e-2 0.106 2.184e-2  -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
+ 	-dw 5.27e-9 491 1.851 0 0.3256
+CO3-2 + H+ = HCO3-
+	log_k 10.3393;  delta_h -3.561 kcal
+	-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
+	-Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691
+	-viscosity 0 0.633 7.2e-3 0 0 0 1.087
+	-dw 1.18e-9 -108 9.955 0 1.4928
+CO3-2 + 2 H+ = CO2 + H2O
+	log_k 16.6767
+	delta_h -5.738 kcal
+	-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
+	-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
+	-viscosity 1.15e-2 9.82e-2 3.59e-2 0 0 0 0.266
+	-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
+SO4-2 + H+ = HSO4-
+	-log_k 1.988;  -delta_h 3.85 kcal
+	-analytic -56.889 0.006473 2307.9 19.8858
+	-Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
+	-viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
+	-dw 0.731e-9 1e3 7.082 3 0.86
+H2Sg = HSg- + H+
+	log_k -6.994
+	delta_h 5.3 kcal
+	-analytical 11.17 -0.02386 -3279
+	-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
+	-dw 1.73e-9
+2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+        -analytical 10.227 -0.01384 -2200
+	-Vm 36.41 -71.95 0 0 2.58
+	-dw 2.1e-9
+B(OH)3 + H2O = B(OH)4- + H+
+	log_k -9.239
+	delta_h 0 kcal
+3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+
+	log_k -7.528
+	delta_h 0 kcal
+4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+
+	log_k -16.134
+	delta_h 0 kcal
+Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
+	log_k -7.589
+	delta_h 0 kcal
+Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
+	log_k -7.84
+	delta_h 0 kcal
+# Ca+2 + CO3-2 = CaCO3
+	# log_k	3.151
+	# delta_h 3.547   kcal
+	# -analytic    -1228.806   -0.299440    35512.75   485.818
+	# -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+
+	log_k -11.809
+	delta_h 15.419 kcal
+Mg+2 + CO3-2 = MgCO3
+	log_k 2.928
+	delta_h 2.535 kcal
+	-analytic -32.225 0 1093.486 12.72433
+	-dw 4.21e-10
+	-Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
+H4SiO4 = H3SiO4- + H+
+	-log_k -9.83; -delta_h 6.12 kcal
+	-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
+	-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
+H4SiO4 = H2SiO4-2 + 2 H+
+	-log_k -23;  -delta_h 17.6 kcal
+	-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
+
+PHASES
+Akermanite
+	Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat
+	log_k 45.23
+	-delta_H -289 kJ/mol
+	Vm 92.6
+Anhydrite
+	CaSO4 = Ca+2 + SO4-2
+	log_k -4.362
+	-analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3
+	-Vm 46.1 # 136.14 / 2.95
+Anthophyllite
+	Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
+	log_k 66.8
+	-delta_H -483 kJ/mol
+	Vm 269
+Antigorite
+	Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
+	log_k 477.19
+	-delta_H -3364 kJ/mol
+	Vm 1745
+Aragonite
+	CaCO3 = CO3-2 + Ca+2
+	log_k -8.336
+	delta_h -2.589 kcal
+	-analytic -171.8607 -.077993 2903.293 71.595
+	-Vm 34.04
+Arcanite
+	K2SO4 = SO4-2 + 2 K+
+	log_k -1.776; -delta_h 5 kcal
+	-analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3
+	# Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06
+	-Vm 65.5
+Artinite
+	Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat
+	log_k 19.66
+	-delta_H -130 kJ/mol
+	Vm 97.4
+Barite
+	BaSO4 = Ba+2 + SO4-2
+	log_k -9.97; delta_h 6.35 kcal
+	-analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3
+	-Vm 52.9
+Bischofite
+	MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O
+	log_k 4.455
+	-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
+	Vm 127.1
+Bloedite
+	Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
+	log_k -2.347
+	-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
+	Vm 147
+Brucite
+	Mg(OH)2 = Mg+2 + 2 OH-
+	log_k -10.88
+	-delta_H 4.85 kcal/mol
+	Vm 24.6
+Burkeite
+	Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+
+	log_k -0.772
+	Vm 152
+Calcite
+	CaCO3 = CO3-2 + Ca+2
+	log_k -8.406
+	delta_h -2.297 kcal
+	-analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982
+	-Vm 36.9
+Carnallite
+	KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O
+	log_k 4.35; -delta_h 1.17
+	-analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3
+	Vm 173.7
+Celestite
+	SrSO4 = Sr+2 + SO4-2
+	log_k -6.63
+	-analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3
+	-Vm 46.4
+Chalcedony
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -3.55;  -delta_h 4.72 kcal
+	-Vm 23.1
+Chrysotile
+	Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
+	-log_k 32.2
+	-delta_h -46.8 kcal
+	-analytic 13.248 0 10217.1 -6.1894
+	-Vm 110
+Diopside
+	CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
+	log_k 20.96
+	-delta_H -134 kJ/mol
+	Vm 67.2
+Dolomite
+	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
+	log_k -17.09
+	delta_h -9.436 kcal
+	-analytic -120.63 -0.1051 0 54.509 # 50�175�C, B�n�zeth et al., 2018, GCA 224, 262-275
+	-Vm 64.5
+Enstatite
+	MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
+	log_k 11.33
+	-delta_H -83 kJ/mol
+	Vm 31.3
+Epsomite
+	MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
+	log_k -1.881
+	-analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3
+	Vm 147
+Forsterite
+	Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat
+	log_k 27.86
+	-delta_H -206 kJ/mol
+	Vm 43.7
+Gaylussite
+	CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O
+	log_k -9.421
+Glaserite
+	NaK3(SO4)2 = Na+ + 3 K+ + 2 SO4-2
+	log_k -3.803;  -delta_h 25
+	-Vm 123
+Glauberite
+	Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2
+	log_k -5.31
+	-analytical_expression 218.142 0 -9285 -77.735 # ref. 3
+	Vm 100.4
+Goergeyite
+	K2Ca5(SO4)6H2O = 2 K+ + 5 Ca+2 + 6 SO4-2 + H2O
+	log_k -29.5
+	-analytical_expression 1056.787 0 -52300 -368.06 # ref. 3
+	-Vm 295.9
+Gypsum
+	CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
+	-log_k -4.58;  -delta_h -0.109 kcal
+	-analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3
+	-Vm 73.9
+Halite
+	NaCl = Cl- + Na+
+	log_k 1.57
+	-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
+	-Vm 27.1
+Hexahydrite
+	MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
+	log_k -1.635
+	-analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3
+	Vm 132
+Huntite
+	CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
+	log_k 10.3
+	-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
+	Vm 130.8
+Kainite
+	KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O
+	log_k -0.193
+Kalicinite
+	KHCO3 = K+ + H+ + CO3-2
+	log_k -9.94 # Harvie et al., 1984
+Kieserite
+	MgSO4:H2O = Mg+2 + SO4-2 + H2O
+	log_k -0.123
+	-analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3
+	Vm 53.8
+Labile_S
+	Na4Ca(SO4)3:2H2O = 4 Na+ + Ca+2 + 3 SO4-2 + 2 H2O
+	log_k -5.672
+Leonhardite
+	MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O
+	log_k -0.887
+Leonite
+	K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O
+	log_k -3.979
+Magnesite
+	MgCO3 = CO3-2 + Mg+2
+	log_k -7.834
+	delta_h -6.169
+	Vm 28.3
+MgCl2_2H2O
+	MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O
+	-analytical_expression -10.273 0 7.403e3 # ref. 3
+MgCl2_4H2O
+	MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O
+	-analytical_expression 12.98 -2.013e-2 # ref. 3
+Mirabilite
+	Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
+	-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
+	Vm 216
+Misenite
+	K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+
+	log_k -10.806
+Nahcolite
+	NaHCO3 = CO3-2 + H+ + Na+
+	log_k -10.742
+	Vm 38
+Natron
+	Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
+	log_k -0.825
+Nesquehonite
+	MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O
+	log_k -5.167
+Pentahydrite
+	MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O
+	log_k -1.285
+Pirssonite
+	Na2Ca(CO3)2:2H2O = 2 Na+ + Ca+2 + 2 CO3-2 + 2 H2O
+	log_k -9.234
+Polyhalite
+	K2MgCa2(SO4)4:2H2O = 2 K+ + Mg+2 + 2 Ca+2 + 4 SO4-2 + 2 H2O
+	log_k -13.744
+	Vm 218
+Portlandite
+	Ca(OH)2 = Ca+2 + 2 OH-
+	log_k -5.19
+Quartz
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -3.98;  -delta_h 5.99 kcal
+	-Vm 22.67
+Schoenite
+	K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O
+	log_k -4.328
+Sepiolite(d)
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
+	-log_k 18.66
+	-Vm 162
+Sepiolite
+	Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
+	-log_k 15.76
+	-delta_h -10.7 kcal
+	-Vm 154
+SiO2(a)
+	SiO2 + 2 H2O = H4SiO4
+	-log_k -2.71;  -delta_h 3.34 kcal
+	-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
+	-Vm 25.7
+Sylvite
+	KCl = K+ + Cl-
+	log_k 0.9;  -delta_h 8
+	-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
+	Vm 37.5
+Syngenite
+	K2Ca(SO4)2:H2O = 2 K+ + Ca+2 + 2 SO4-2 + H2O
+	log_k -6.43;  -delta_h -32.65 # ref. 3
+	-Vm 127.3
+Talc
+	Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat
+	-log_k 21.399
+	-delta_h -46.352 kcal
+	-Vm 140
+Thenardite
+	Na2SO4 = 2 Na+ + SO4-2
+	-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
+	-Vm 52.9
+Trona
+	Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O
+	log_k -11.384
+	Vm 106
+Borax
+	Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O
+	log_k 12.464
+	Vm 223
+Boric_acid,s
+	B(OH)3 = B(OH)3
+	log_k -0.03
+KB5O8:4H2O
+	KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+
+	log_k 4.671
+K2B4O7:4H2O
+	K2B4O7:4H2O + H2O + 2 H+ = 4 B(OH)3 + 2 K+
+	log_k 13.906
+NaBO2:4H2O
+	NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3 H2O
+	log_k 9.568
+NaB5O8:5H2O
+	NaB5O8:5H2O + 2 H2O + H+ = 5 B(OH)3 + Na+
+	log_k 5.895
+Teepleite
+	Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O
+	log_k 10.84
+CO2(g)
+	CO2 = CO2
+	log_k -1.468
+	delta_h -4.776 kcal
+	-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
+	-T_c 304.2 # critical T, K
+	-P_c 72.8 # critical P, atm
+	-Omega 0.225 # acentric factor
+H2O(g)
+	H2O = H2O
+	log_k 1.506; delta_h -44.03 kJ
+	-T_c 647.3 # critical T, K
+	-P_c 217.6 # critical P, atm
+	-Omega 0.344 # acentric factor
+	-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
+# redox-uncoupled gases
+Oxg(g)
+	Oxg = Oxg
+	-analytic -7.5001 7.8981e-3 0 0 2.0027e+5
+	T_c 154.6; -P_c 49.8; -Omega 0.021
+Hdg(g)
+	Hdg = Hdg
+	-analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
+	-T_c 33.2; -P_c 12.8; -Omega -0.225
+Ntg(g)
+	Ntg = Ntg
+	-analytic -58.453 1.818E-3 3199 17.909 -27460
+	T_c 126.2; -P_c 33.5; -Omega 0.039
+Mtg(g)
+	Mtg = Mtg
+	-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100�C
+	T_c 190.6; -P_c 45.4; -Omega 0.008
+H2Sg(g)
+	H2Sg = H+ + HSg-
+	-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300�C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
+	T_c 373.2; -P_c 88.2; -Omega 0.1
+PITZER
+-B0
+  B(OH)4-     K+      0.035
+  B(OH)4-     Na+    -0.0427
+  B3O3(OH)4-  K+     -0.13
+  B3O3(OH)4-  Na+    -0.056
+  B4O5(OH)4-2 K+     -0.022
+  B4O5(OH)4-2 Na+    -0.11
+  Ba+2      Br-       0.31455       0           0          -0.33825E-3
+  Ba+2      Cl-       0.5268        0           0           0         0     4.75e4  # ref. 3
+  Ba+2      OH-       0.17175
+  Br-       H+        0.196         0           0          -2.049E-4
+  Br-       K+        0.0569        0           0           7.39E-4
+  Br-       Li+       0.1748        0           0          -1.819E-4
+  Br-       Mg+2      0.4327        0           0          -5.625E-5
+  Br-       Na+       0.0973        0           0           7.692E-4
+  Br-       Sr+2      0.331125      0           0          -0.32775E-3
+  Ca+2      Br-       0.3816        0           0          -5.2275E-4
+  Ca+2      Cl-       0.3159        0           0          -3.27e-4    1.4e-7       # ref. 3
+  Ca+2      HCO3-     0.4
+  Ca+2      HSO4-     0.2145
+  Ca+2      OH-      -0.1747
+  Ca+2      SO4-2     0      # ref. 3
+  CaB(OH)4+   Cl-     0.12
+  Cl-       Fe+2      0.335925
+  Cl-       H+        0.1775        0           0          -3.081E-4
+  Cl-       K+        0.04808    -758.48       -4.7062      0.010072  -3.7599e-6   # ref. 3
+  Cl-       Li+       0.1494        0           0          -1.685E-4
+  Cl-       Mg+2      0.351         0           0          -9.32e-4    5.94e-7      # ref. 3
+  Cl-       MgB(OH)4+  0.16
+  Cl-       MgOH+    -0.1
+  Cl-       Mn+2      0.327225
+  Cl-       Na+       7.534e-2   9598.4        35.48     -5.8731e-2    1.798e-5   -5e5  # ref. 3
+  Cl-       Sr+2      0.2858        0           0           0.717E-3
+  CO3-2     K+        0.1488        0           0           1.788E-3
+  CO3-2     Na+       0.0399        0           0           1.79E-3
+  Fe+2      HSO4-     0.4273
+  Fe+2      SO4-2     0.2568
+  H+        HSO4-     0.2065
+  H+        SO4-2     0.0298
+  HCO3-     K+        0.0296        0           0           0.996E-3
+  HCO3-     Mg+2      0.329
+  HCO3-     Na+      -0.018  # ref. 3 + new -analytic for calcite
+  HCO3-     Sr+2      0.12
+  HSO4-     K+       -0.0003
+  HSO4-     Mg+2      0.4746
+  HSO4-     Na+       0.0454
+  K+        OH-       0.1298
+  K+        SO4-2     3.17e-2       0           0           9.28e-4               # ref. 3
+  Li+       OH-       0.015
+  Li+       SO4-2     0.136275      0           0           0.5055E-3
+  Mg+2      SO4-2     0.2135     -951           0          -2.34e-2    2.28e-5     # ref. 3
+  Mn+2      SO4-2     0.2065
+  Na+       OH-       0.0864        0           0           7E-4
+  Na+       SO4-2     2.73e-2       0          -5.8         9.89e-3    0          -1.563e5 # ref. 3
+  SO4-2     Sr+2      0.2           0           0          -2.9E-3
+-B1
+  B(OH)4-   K+        0.14
+  B(OH)4-   Na+       0.089
+  B3O3(OH)4-  Na+    -0.91
+  B4O5(OH)4-2 Na+    -0.4
+  Ba+2      Br-       1.56975       0           0           6.78E-3
+  Ba+2      Cl-       0.687         0           0           1.417e-2              # ref. 3
+  Ba+2      OH-       1.2
+  Br-       H+        0.3564        0           0           4.467E-4
+  Br-       K+        0.2212        0           0           17.4E-4
+  Br-       Li+       0.2547        0           0           6.636E-4
+  Br-       Mg+2      1.753         0           0           3.8625E-3
+  Br-       Na+       0.2791        0           0           10.79E-4
+  Br-       Sr+2      1.7115        0           0           6.5325E-3
+  Ca+2      Br-       1.613         0           0           6.0375E-3
+  Ca+2      Cl-       1.614         0           0           7.63e-3    -8.19e-7   # ref. 3
+  Ca+2      HCO3-     2.977 # ref. 3 + new -analytic for calcite
+  Ca+2      HSO4-     2.53
+  Ca+2      OH-      -0.2303
+  Ca+2      SO4-2     3.546         0           0           5.77e-3               # ref. 3
+  Cl-       Fe+2      1.53225
+  Cl-       H+        0.2945        0           0           1.419E-4
+  Cl-       K+        0.2168        0          -6.895       2.262e-2   -9.293e-6  -1e5  # ref. 3
+  Cl-       Li+       0.3074        0           0           5.366E-4
+  Cl-       Mg+2      1.65          0           0          -1.09e-2     2.6e-5    # ref. 3
+  Cl-       MgOH+     1.658
+  Cl-       Mn+2      1.55025
+  Cl-       Na+       0.2769        1.377e4    46.8        -6.9512e-2   2e-5      -7.4823e5  # ref. 3
+  Cl-       Sr+2      1.667         0           0           2.8425E-3
+  CO3-2     K+        1.43          0           0           2.051E-3
+  CO3-2     Na+       1.389         0           0           2.05E-3
+  Fe+2      HSO4-     3.48
+  Fe+2      SO4-2     3.063
+  H+        HSO4-     0.5556
+  HCO3-     K+        0.25          0           0           1.104E-3              # ref. 3
+  HCO3-     Mg+2      0.6072
+  HCO3-     Na+       0     # ref. 3 + new -analytic for calcite
+  HSO4-     K+        0.1735
+  HSO4-     Mg+2      1.729
+  HSO4-     Na+       0.398
+  K+        OH-       0.32
+  K+        SO4-2     0.756        -1.514e4   -80.3         0.1091                # ref. 3
+  Li+       OH-       0.14
+  Li+       SO4-2     1.2705        0           0           1.41E-3
+  Mg+2      SO4-2     3.367        -5.78e3      0          -1.48e-1   1.576e-4    # ref. 3
+  Mn+2      SO4-2     2.9511
+  Na+       OH-       0.253         0           0           1.34E-4
+  Na+       SO4-2     0.956         2.663e3     0           1.158e-2   0         -3.194e5   # ref. 3
+  SO4-2     Sr+2      3.1973        0           0          27e-3
+-B2
+  Ca+2      Cl-      -1.13          0           0        -0.0476                  # ref. 3
+  Ca+2      OH-      -5.72                                                        
+  Ca+2      SO4-2   -59.3           0           0        -0.443       -3.96e-6    # ref. 3
+  Fe+2      SO4-2   -42                                                         
+  HCO3-     Na+       8.22          0           0        -0.049                   # ref. 3 + new -analytic for calcite           
+  Mg+2      SO4-2   -32.45          0          -3.236e3  21.812       -1.8859e-2  # ref. 3
+  Mn+2      SO4-2   -40.0
+  SO4-2     Sr+2    -54.24          0           0          -0.42
+-C0
+  B(OH)4-   Na+       0.0114
+  Ba+2      Br-      -0.0159576
+  Ba+2      Cl-      -0.143      -114.5  # ref. 3
+  Br-       Ca+2     -0.00257
+  Br-       H+        0.00827       0           0        -5.685E-5
+  Br-       K+       -0.0018        0           0        -7.004E-5
+  Br-       Li+       0.0053        0           0        -2.813E-5
+  Br-       Mg+2      0.00312
+  Br-       Na+       0.00116       0           0        -9.3E-5
+  Br-       Sr+2      0.00122506
+  Ca+2      Cl-       1.4e-4      -57          -0.098    -7.83e-4      7.18e-7    # ref. 3
+  Ca+2      SO4-2     0.114  # ref. 3                                      
+  Cl-       Fe+2     -0.00860725                                                  
+  Cl-       H+        0.0008        0           0         6.213E-5                
+  Cl-       K+       -7.88e-4      91.27        0.58643  -1.298e-3     4.9567e-7  # ref. 3
+  Cl-       Li+       0.00359       0           0        -4.52E-5
+  Cl-       Mg+2      0.00651       0  0       -2.5e-4    2.418e-7                # ref. 3
+  Cl-       Mn+2     -0.0204972
+  Cl-       Na+       1.48e-3    -120.5        -0.2081    0            1.166e-7  11121  # ref. 3
+  Cl-       Sr+2     -0.0013
+  CO3-2     K+       -0.0015
+  CO3-2     Na+       0.0044
+  Fe+2      SO4-2     0.0209
+  H+        SO4-2     0.0438
+  HCO3-     K+       -0.008
+  K+        OH-       0.0041
+  K+        SO4-2     8.18e-3    -625          -3.3       4.06e-3                 # ref. 3
+  Li+       SO4-2    -0.00399338    0           0        -2.33345e-4
+  Mg+2      SO4-2     2.875e-2      0          -2.084     1.1428e-2   -8.228e-6   # ref. 3
+  Mn+2      SO4-2     0.01636
+  Na+       OH-       0.0044        0           0       -18.94E-5
+  Na+       SO4-2     3.418e-3   -384           0        -8.451e-4     0        5.177e4  # ref. 3
+-THETA
+  B(OH)4-   Cl-      -0.065
+  B(OH)4-   SO4-2    -0.012
+  B3O3(OH)4-  Cl-     0.12
+  B3O3(OH)4-  HCO3-  -0.1
+  B3O3(OH)4-  SO4-2   0.1
+  B4O5(OH)4-2  Cl-    0.074
+  B4O5(OH)4-2  HCO3- -0.087
+  B4O5(OH)4-2  SO4-2  0.12
+  Ba+2      Na+       0.07   # ref. 3
+  Br-       OH-      -0.065
+  Ca+2      H+        0.092
+  Ca+2      K+       -5.35e-3       0           0         3.08e-4               # ref. 3
+  Ca+2      Mg+2      0.007
+  Ca+2      Na+       9.22e-2       0           0        -4.29e-4      1.21e-6  # ref. 3
+  Cl-       CO3-2    -0.02
+  Cl-       HCO3-     0.03
+  Cl-       HSO4-    -0.006
+  Cl-       OH-      -0.05
+  Cl-       SO4-2     0.03   # ref. 3
+  CO3-2     OH-       0.1
+  CO3-2     SO4-2     0.02
+  H+        K+        0.005
+  H+        Mg+2      0.1
+  H+        Na+       0.036
+  HCO3-     CO3-2    -0.04
+  HCO3-     SO4-2     0.01
+  K+        Na+      -0.012
+  Mg+2      Na+       0.07
+  Na+       Sr+2      0.051
+  OH-       SO4-2    -0.013
+-LAMBDA
+  B(OH)3    Cl-       0.091
+  B(OH)3    K+       -0.14
+  B(OH)3    Na+      -0.097
+  B(OH)3    SO4-2     0.018
+  B3O3(OH)4-  B(OH)3 -0.2
+  Ca+2      CO2       0.183
+  Ca+2      H4SiO4    0.238    # ref. 3
+  Cl-       CO2      -0.005
+  Cl-       H2Sg     -0.005
+  Cl-       (H2Sg)2  -0.005
+  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150�C
+  CO2       HSO4-    -0.003
+  CO2       K+        0.051
+  CO2       Mg+2      0.183
+  CO2       Na+       0.085
+  CO2       SO4-2     0.075              # Rumpf and Maurer, 1993.
+  H2Sg      Na+       0.1047  0  -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg      SO4-2     0  0  0.679
+  (H2Sg)2   Na+       0.0123  0  0.256
+  H4SiO4    K+        0.0298   # ref. 3
+  H4SiO4    Li+       0.143    # ref. 3
+  H4SiO4    Mg+2      0.238  -1788   -9.023  0.0103    # ref. 3
+  H4SiO4    Na+       0.0566    75.3  0.115            # ref. 3
+  H4SiO4    SO4-2    -0.085      0    0.28  -8.25e-4   # ref. 3
+-ZETA
+  B(OH)3    Cl-       H+        -0.0102
+  B(OH)3    Na+       SO4-2      0.046
+  Cl-       H4SiO4    K+        -0.0153  # ref. 3
+  Cl-       H4SiO4    Li+       -0.0196  # ref. 3
+  CO2       Na+       SO4-2     -0.015
+  H2Sg      Cl-       Na+       -0.0123  # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg      Na+       SO4-2      0.157
+  (H2Sg)2   Cl-       Na+        0.0119
+  (H2Sg)2   Na+       SO4-2     -0.167
+-PSI
+  B(OH)4-     Cl-     Na+       -0.0073
+  B3O3(OH)4-  Cl-     Na+       -0.024
+  B4O5(OH)4-2 Cl-     Na+        0.026
+  Br-       K+        Na+       -0.0022
+  Br-       K+        OH-       -0.014
+  Br-       Na+       H+        -0.012
+  Br-       Na+       OH-       -0.018
+  Ca+2      Cl-       H+        -0.015
+  Ca+2      Cl-       K+        -0.025
+  Ca+2      Cl-       Mg+2      -0.012
+  Ca+2      Cl-       Na+       -1.48e-2  0    0  -5.2e-6       # ref. 3
+  Ca+2      Cl-       OH-       -0.025
+  Ca+2      Cl-       SO4-2     -0.122    0    0  -1.21e-3      # ref. 3
+  Ca+2      K+        SO4-2     -0.0365                         # ref. 3
+  Ca+2      Mg+2      SO4-2      0.024
+  Ca+2      Na+       SO4-2     -0.055  17.2                    # ref. 3
+  Cl-       Br-       K+         0
+  Cl-       CO3-2     K+         0.004
+  Cl-       CO3-2     Na+        0.0085
+  Cl-       H+        K+        -0.011
+  Cl-       H+        Mg+2      -0.011
+  Cl-       H+        Na+       -0.004
+  Cl-       HCO3-     Mg+2      -0.096
+  Cl-       HCO3-     Na+        0                              # ref. 3 + new -analytic for calcite
+  Cl-       HSO4-     H+         0.013
+  Cl-       HSO4-     Na+       -0.006
+  Cl-       K+        Mg+2      -0.022  -14.27                  # ref. 3
+  Cl-       K+        Na+       -0.0015   0    0   1.8e-5       # ref. 3
+  Cl-       K+        OH-       -0.006
+  Cl-       K+        SO4-2     -1e-3                           # ref. 3
+  Cl-       Mg+2      MgOH+      0.028
+  Cl-       Mg+2      Na+       -0.012   -9.51 # ref. 3
+  Cl-       Mg+2      SO4-2     -0.008   32.63 # ref. 3
+  Cl-       Na+       OH-       -0.006
+  Cl-       Na+       SO4-2      0             # ref. 3
+  Cl-       Na+       Sr+2      -0.0021
+  CO3-2     HCO3-     K+         0.012
+  CO3-2     HCO3-     Na+        0.002
+  CO3-2     K+        Na+        0.003
+  CO3-2     K+        OH-       -0.01
+  CO3-2     K+        SO4-2     -0.009
+  CO3-2     Na+       OH-       -0.017
+  CO3-2     Na+       SO4-2     -0.005
+  H+        HSO4-     K+        -0.0265
+  H+        HSO4-     Mg+2      -0.0178
+  H+        HSO4-     Na+       -0.0129
+  H+        K+        Br-       -0.021
+  H+        K+        SO4-2      0.197
+  HCO3-     K+        Na+       -0.003
+  HCO3-     Mg+2      SO4-2     -0.161
+  HCO3-     Na+       SO4-2     -0.005
+  HSO4-     K+        SO4-2     -0.0677
+  HSO4-     Mg+2      SO4-2     -0.0425
+  HSO4-     Na+       SO4-2     -0.0094
+  K+        Mg+2      SO4-2     -0.048
+  K+        Na+       SO4-2     -0.01
+  K+        OH-       SO4-2     -0.05
+  Mg+2      Na+       SO4-2     -0.015
+  Na+       OH-       SO4-2     -0.009
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
+EXCHANGE_MASTER_SPECIES
+	X X-
+EXCHANGE_SPECIES
+	X- = X-
+	log_k 0
+
+	Na+ + X- = NaX
+	log_k 0
+
+	K+ + X- = KX
+	log_k 0.7
+	delta_h -4.3 # Jardine & Sparks, 1984
+
+	Li+ + X- = LiX
+	log_k -0.08
+	delta_h 1.4 # Merriam & Thomas, 1956
+
+	Ca+2 + 2 X- = CaX2
+	log_k 0.8
+	delta_h 7.2 # Van Bladel & Gheyl, 1980
+
+	Mg+2 + 2 X- = MgX2
+	log_k 0.6
+	delta_h 7.4 # Laudelout et al., 1968
+
+	Sr+2 + 2 X- = SrX2
+	log_k 0.91
+	delta_h 5.5 # Laudelout et al., 1968
+
+	Ba+2 + 2 X- = BaX2
+	log_k 0.91
+	delta_h 4.5 # Laudelout et al., 1968
+
+	Mn+2 + 2 X- = MnX2
+	log_k 0.52
+
+	Fe+2 + 2 X- = FeX2
+	log_k 0.44
+
+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
+
+	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
+
+	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
+#   Strontium
+	Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+	log_k 5.01
+
+	Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+	log_k -6.58
+
+	Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
+	log_k -17.6
+#   Barium
+	Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+	log_k 5.46
+
+	Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+	log_k -7.2 # table 10.5
+#
+#   Derived constants table 10.5
+#
+#   Magnesium
+	Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+	log_k -4.6
+#   Manganese
+	Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+	log_k -0.4 # table 10.5
+
+	Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+	log_k -3.5 # table 10.5
+# Iron
+#	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+#	log_k   0.7     # LFER using table 10.5
+
+#	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+#	log_k -2.5      # LFER using table 10.5
+
+# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
+	Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+	log_k -0.95
+# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
+	Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+	log_k -2.98
+
+	Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+
+	log_k -11.55
+
+###############################################
+#	ANIONS			#
+###############################################
+#
+#   Anions from table 10.6
+#
+#
+#   Anions from table 10.7
+#
+#   Borate
+	Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
+	log_k 0.62
+#
+#   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 + 2 H+ = Hfo_wHCO3 + H2O
+	log_k 20.62
+#
+# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
+#
+	Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
+	Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
+	Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
+
+MEAN_GAMMAS
+CaCl2    Ca+2  1  Cl-    2
+CaSO4    Ca+2  1  SO4-2  1
+CaCO3    Ca+2  1  CO3-2  1
+Ca(OH)2  Ca+2  1  OH-    2
+MgCl2    Mg+2  1  Cl-    2
+MgSO4    Mg+2  1  SO4-2  1
+MgCO3    Mg+2  1  CO3-2  1
+Mg(OH)2  Mg+2  1  OH-    2
+NaCl     Na+   1  Cl-    1
+Na2SO4   Na+   2  SO4-2  1
+NaHCO3   Na+   1  HCO3-  1
+Na2CO3   Na+   2  CO3-2  1
+NaOH     Na+   1  OH-    1
+KCl      K+    1  Cl-    1
+K2SO4    K+    2  SO4-2  1
+HCO3     K+    1  HCO3-  1
+K2CO3    K+    2  CO3-2  1
+KOH      K+    1  OH-    1
+HCl      H+    1  Cl-    1
+H2SO4    H+    2  SO4-2  1
+HBr      H+    1  Br-    1
+END
+
+# 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.
+#   These 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
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
+# =============================================================================================
+# 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, QBrn is the pressure dependence of the Born equation,
+#     W is fitted on measured solution densities.
+#   z is charge of the solute species.
+#   Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic).
+#   a0 is the ion-size parameter in the extended Debye-H�ckel 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.
+# =============================================================================================
+# The viscosity is calculated with a (modified) Jones-Dole equation:
+#    viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
+# Parameters are for calculating the B and D terms:
+#    -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570    0
+#    #	   b0	  b1	  b2	 d1	  d2	 d3	tan
+#    z_i is absolute charge number, m_i is molality of i
+#    B_i = b0 + b1 exp(-b2 * tc)
+#    fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
+#    D_i = d1 * exp(-d2 tc)
+#    n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term.
+# For details, consult ref. 5.
+#
+# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49�67.
+# ref. 2: Procedures from ref. 1 using data compiled by Lalibert�, 2009, J. Chem. Eng. Data 54, 1725.
+# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62�71.
+#                 http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
+#                 for the high P,T Pitzer model and improvements for Calcite.
+# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
+# ref. 5: Appelo and Parkhurst in prep., for parameters see subroutine viscosity in transport.cpp
+#
+# =============================================================================================
+# It remains the responsibility of the user to check the calculated results, for example with
+#   measured solubilities as a function of (P, T).