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Anhydrite change for phreeqc.dat and pitzer.dat. Update to phreeqc.dat for Amm.dat. git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6536 1feff8c3-07ed-0310-ac33-dd36852eb9cd
1546 lines
37 KiB
Plaintext
1546 lines
37 KiB
Plaintext
# PHREEQC.DAT for calculating pressure dependence of reactions, with
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# molal volumina of aqueous species and of minerals, and
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# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
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# Details are given at the end of this file.
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SOLUTION_MASTER_SPECIES
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#
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#element species alk gfw_formula element_gfw
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#
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H H+ -1.0 H 1.008
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H(0) H2 0.0 H
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H(1) H+ -1.0 0.0
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E e- 0.0 0.0 0.0
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O H2O 0.0 O 16.0
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O(0) O2 0.0 O
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O(-2) H2O 0.0 0.0
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Ca Ca+2 0.0 Ca 40.08
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Mg Mg+2 0.0 Mg 24.312
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Na Na+ 0.0 Na 22.9898
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K K+ 0.0 K 39.102
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Fe Fe+2 0.0 Fe 55.847
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Fe(+2) Fe+2 0.0 Fe
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Fe(+3) Fe+3 -2.0 Fe
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Mn Mn+2 0.0 Mn 54.938
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Mn(+2) Mn+2 0.0 Mn
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Mn(+3) Mn+3 0.0 Mn
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Al Al+3 0.0 Al 26.9815
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Ba Ba+2 0.0 Ba 137.34
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Sr Sr+2 0.0 Sr 87.62
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Si H4SiO4 0.0 SiO2 28.0843
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Cl Cl- 0.0 Cl 35.453
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C CO3-2 2.0 HCO3 12.0111
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C(+4) CO3-2 2.0 HCO3
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C(-4) CH4 0.0 CH4
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Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05
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S SO4-2 0.0 SO4 32.064
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S(6) SO4-2 0.0 SO4
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S(-2) HS- 1.0 S
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N NO3- 0.0 N 14.0067
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N(+5) NO3- 0.0 N
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N(+3) NO2- 0.0 N
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N(0) N2 0.0 N
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Amm AmmH+ 0.0 AmmH 17.0
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B H3BO3 0.0 B 10.81
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P PO4-3 2.0 P 30.9738
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F F- 0.0 F 18.9984
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Li Li+ 0.0 Li 6.939
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Br Br- 0.0 Br 79.904
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Zn Zn+2 0.0 Zn 65.37
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Cd Cd+2 0.0 Cd 112.4
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Pb Pb+2 0.0 Pb 207.19
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Cu Cu+2 0.0 Cu 63.546
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Cu(+2) Cu+2 0.0 Cu
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Cu(+1) Cu+1 0.0 Cu
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# redox-uncoupled gases
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Hdg Hdg 0 Hdg 2.016 # H2 gas
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Oxg Oxg 0 Oxg 32 # Oxygen gas
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Mtg Mtg 0.0 Mtg 16.032 # CH4 gas
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Sg H2Sg 1.0 H2Sg 34.08
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Ntg Ntg 0 Ntg 28.0134 # N2 gas
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SOLUTION_SPECIES
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H+ = H+
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-gamma 9.0 0.0
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-dw 9.31e-9
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e- = e-
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H2O = H2O
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Ca+2 = Ca+2
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-gamma 5.0 0.1650
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-dw 0.793e-9
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-Vm -1.13 -1.985 7.98e-3 -2.697 1.67 4.6 6.8e-2 20 # supcrt modified
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Mg+2 = Mg+2
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-gamma 5.5 0.20
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-dw 0.705e-9
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-Vm 1.85 -8.6 -3.27e-3 -2.39 3.9 3.9 0.05 16 # supcrt modified
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Na+ = Na+
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-gamma 4.0 0.075
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-dw 1.33e-9
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-Vm 1.53 -2.285 4.57 -2.726 0.169 2.6 -0.28 44 # supcrt modified
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K+ = K+
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-gamma 3.5 0.015
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-dw 1.96e-9
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-Vm 3.72 -1.473 5.22 -2.712 0.471 0 -0.81 65 # supcrt modified
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Fe+2 = Fe+2
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-gamma 6.0 0.0
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-dw 0.719e-9
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-Vm -.7803 -9.6867 9.5573 -2.3786 1.4574 # supcrt
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Mn+2 = Mn+2
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-gamma 6.0 0.0
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-dw 0.688e-9
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-Vm -.1016 -8.0295 8.9060 -2.4471 1.4006 # supcrt
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Al+3 = Al+3
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-gamma 9.0 0.0
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-dw 0.559e-9
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-Vm -3.3404 -17.1108 14.9917 -2.0716 2.8711 # supcrt
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Ba+2 = Ba+2
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-gamma 5.0 0.0
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-dw 0.848e-9
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-Vm 2.45 -10.06 0.34 -2.36 0.625 4.5 -0.46 88 # supcrt modified
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Sr+2 = Sr+2
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-dw 0.794e-9
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-gamma 5.260 0.121
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-Vm 0.12 -10.15 4.89 -2.36 -7.17e-2 38 0.8 37 # supcrt modified
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H4SiO4 = H4SiO4
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-dw 1.10e-9
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-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
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Cl- = Cl-
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-gamma 3.5 0.015
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-dw 2.03e-9
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-Vm 4.03 5.9 5.27 -3.09 1.734 0 -0.3 18 # supcrt modified
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CO3-2 = CO3-2
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-gamma 5.4 0.0
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-dw 0.955e-9
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-Vm 5.99 -3.98 -9.81 -2.61 4.33 -1.5e-3 -2.5 207 # supcrt modified
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SO4-2 = SO4-2
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-gamma 5.0 -0.04
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-dw 1.07e-9
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-Vm 10.57 -1.985 -11.65 -2.7 5.2 0 -1.5 142 # supcrt modified
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NO3- = NO3-
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-gamma 3.0 0.0
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-dw 1.9e-9
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-Vm 5.51 6.78 4.62 -3.06 0.11 0 -0.4 30 # supcrt modified
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AmmH+ = AmmH+
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-gamma 2.5 0.0
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-dw 1.98e-9
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-Vm 4.20 2.34 7.54 -2.88 0.492 3.54 -0.16 20 # supcrt modified
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H3BO3 = H3BO3
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-dw 1.1e-9
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-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
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PO4-3 = PO4-3
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-gamma 4.0 0.0
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-dw 0.612e-9
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-Vm -.5259 -9.0654 9.3131 -2.4042 5.6114 # supcrt
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F- = F-
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-gamma 3.5 0.0
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-dw 1.46e-9
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-Vm .6870 1.3588 7.6033 -2.8352 1.787 # supcrt
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Li+ = Li+
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-gamma 6.0 0.0
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-dw 1.03e-9
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-Vm -.0237 -.0690 11.5800 -2.7761 .4862 # supcrt
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Br- = Br-
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-gamma 3.0 0.0
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-dw 2.01e-9
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-Vm 5.2690 6.5940 4.7450 -3.1430 1.3858 # supcrt
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Zn+2 = Zn+2
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-gamma 5.0 0.0
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-dw 0.715e-9
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-Vm -1.0677 -10.3884 9.8331 -2.3495 1.4574 # supcrt
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Cd+2 = Cd+2
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-dw 0.717e-9
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-Vm .0537 -10.7080 16.5176 -2.3363 1.2528 # supcrt
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Pb+2 = Pb+2
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-dw 0.945e-9
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-Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 # supcrt
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Cu+2 = Cu+2
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-gamma 6.0 0.0
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-dw 0.733e-9
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-Vm -1.1021 -10.4726 9.8662 -2.3461 1.4769 # supcrt
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# redox-uncoupled gases
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Hdg = Hdg # H2
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-dw 5.13e-9
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-Vm 6.52 0.78 0.12 # supcrt
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Oxg = Oxg # O2
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-dw 2.35e-9
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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Mtg = Mtg # CH4
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-dw 1.85e-9
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-Vm 7.7 # CH4 solubility, 25-100C, 1-700atm
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Ntg = Ntg # N2
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-dw 1.96e-9
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-Vm 7 # Pray et al., 1952, IEC 44. 1146
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H2Sg = H2Sg # H2S
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-dw 2.1e-9
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-Vm 7.81 2.96 -0.46 # supcrt
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# aqueous species
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H2O = OH- + H+
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-analytic 3.8923E+02 1.72E-01 -1.3111E+04 -1.6301E+02 2.715E+03 -8.11E-05
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-gamma 3.5 0.0
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-dw 5.27e-9
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-Vm 1.75 0.07 0.356 -2.64 2.26 0 1.4 15 # supcrt modified
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2 H2O = O2 + 4 H+ + 4 e-
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log_k -86.08
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delta_h 134.79 kcal
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-dw 2.35e-9
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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2 H+ + 2 e- = H2
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log_k -3.15
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delta_h -1.759 kcal
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-dw 5.13e-9
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-Vm 6.52 0.78 0.12 # supcrt
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CO3-2 + H+ = HCO3-
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log_k 10.329
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delta_h -3.561 kcal
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-analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9
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-gamma 5.4 0.0
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-dw 1.18e-9
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-Vm 8.51 1.15 -0.678 -2.83 2.38 0 2.0 14.5 # supcrt modified
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CO3-2 + 2 H+ = CO2 + H2O
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log_k 16.681
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delta_h -5.738 kcal
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-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
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-dw 1.92e-9
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-Vm 21.78 -49.4 -91.7 31.96 # supcrt modified
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CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
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log_k 41.071
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delta_h -61.039 kcal
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-dw 1.85e-9
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-Vm 7.7
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SO4-2 + H+ = HSO4-
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log_k 1.988
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delta_h 3.85 kcal
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-analytic -56.889 0.006473 2307.9 19.8858 0.0
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-dw 1.33e-9
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-Vm 6.9788 9.2590 2.1108 -3.1618 1.1748 # supcrt
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HS- = S-2 + H+
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log_k -12.918
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delta_h 12.1 kcal
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-gamma 5.0 0.0
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-dw 0.731e-9
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SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
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log_k 33.65
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delta_h -60.140 kcal
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-gamma 3.5 0.0
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-dw 1.73e-9
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-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
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HS- + H+ = H2S
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log_k 6.994
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delta_h -5.30 kcal
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-analytical -11.17 0.02386 3279.0
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-dw 2.1e-9
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-Vm 7.81 2.96 -0.46 # supcrt
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H2Sg = HSg- + H+
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log_k -6.994
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delta_h 5.30 kcal
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-analytical 11.17 -0.02386 -3279.0
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-dw 2.1e-9
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-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
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NO3- + 2 H+ + 2 e- = NO2- + H2O
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log_k 28.570
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delta_h -43.760 kcal
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-gamma 3.0 0.0
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-dw 1.91e-9
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-Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt
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2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
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log_k 207.08
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delta_h -312.130 kcal
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-dw 1.96e-9
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-Vm 7 # Pray et al., 1952, IEC 44. 1146
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AmmH+ = Amm + H+
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log_k -9.252
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delta_h 12.48 kcal
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-analytic 0.6322 -0.001225 -2835.76
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-dw 2.28e-9
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-Vm 5.09 2.8 8.62 -2.89 # supcrt
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#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
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# log_k 119.077
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# delta_h -187.055 kcal
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# -gamma 2.5 0.0
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# -Vm 4.28 2.34 4.52 -2.88 0.923 19 -4.7e-2 11
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AmmH+ + SO4-2 = AmmHSO4-
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log_k 1.11
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H3BO3 = H2BO3- + H+
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log_k -9.24
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delta_h 3.224 kcal
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H3BO3 + F- = BF(OH)3-
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log_k -0.4
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delta_h 1.850 kcal
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H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
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log_k 7.63
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delta_h 1.618 kcal
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H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
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log_k 13.67
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delta_h -1.614 kcal
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H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
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log_k 20.28
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delta_h -1.846 kcal
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PO4-3 + H+ = HPO4-2
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log_k 12.346
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delta_h -3.530 kcal
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-gamma 4.0 0.0
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-dw 0.69e-9
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-Vm 3.6315 1.0857 5.3233 -2.8239 3.3363 # supcrt
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PO4-3 + 2 H+ = H2PO4-
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log_k 19.553
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delta_h -4.520 kcal
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-gamma 4.5 0.0
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-dw 0.846e-9
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-Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 # supcrt
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H+ + F- = HF
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log_k 3.18
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delta_h 3.18 kcal
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-analytic -2.033 0.012645 429.01
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-Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt
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H+ + 2 F- = HF2-
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log_k 3.76
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delta_h 4.550 kcal
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-Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt
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Ca+2 + H2O = CaOH+ + H+
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log_k -12.78
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Ca+2 + CO3-2 = CaCO3
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log_k 3.224
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delta_h 3.545 kcal
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-analytic -1228.732 -0.299440 35512.75 485.818
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-dw 4.46e-10 # complexes: calc'd with the Pikal formula
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-Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt
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Ca+2 + CO3-2 + H+ = CaHCO3+
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log_k 11.435
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delta_h -0.871 kcal
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-analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
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-gamma 5.4 0.0
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-dw 5.06e-10
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-Vm 3.1911 .0104 5.7459 -2.7794 .3084 # supcrt
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Ca+2 + SO4-2 = CaSO4
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log_k 2.25
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delta_h 1.325 kcal
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-dw 4.71e-10
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-Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt
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Ca+2 + HSO4- = CaHSO4+
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log_k 1.08
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Ca+2 + PO4-3 = CaPO4-
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log_k 6.459
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delta_h 3.10 kcal
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Ca+2 + HPO4-2 = CaHPO4
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log_k 2.739
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delta_h 3.3 kcal
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Ca+2 + H2PO4- = CaH2PO4+
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log_k 1.408
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delta_h 3.4 kcal
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Ca+2 + F- = CaF+
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log_k 0.94
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delta_h 4.120 kcal
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-Vm .9846 -5.3773 7.8635 -2.5567 .6911 # supcrt
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Mg+2 + H2O = MgOH+ + H+
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log_k -11.44
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delta_h 15.952 kcal
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Mg+2 + CO3-2 = MgCO3
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log_k 2.98
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delta_h 2.713 kcal
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-analytic 0.9910 0.00667
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-dw 4.21e-10
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-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt
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Mg+2 + H+ + CO3-2 = MgHCO3+
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log_k 11.399
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delta_h -2.771 kcal
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-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
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-dw 4.78e-10
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-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 # supcrt
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Mg+2 + SO4-2 = MgSO4
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log_k 2.37
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delta_h 4.550 kcal
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-dw 4.45e-10
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-Vm 2.4 -0.97 6.1 -2.74 # est'd
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Mg+2 + PO4-3 = MgPO4-
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log_k 6.589
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delta_h 3.10 kcal
|
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Mg+2 + HPO4-2 = MgHPO4
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log_k 2.87
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delta_h 3.3 kcal
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Mg+2 + H2PO4- = MgH2PO4+
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log_k 1.513
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delta_h 3.4 kcal
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Mg+2 + F- = MgF+
|
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log_k 1.82
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delta_h 3.20 kcal
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||
-Vm .6494 -6.1958 8.1852 -2.5229 .9706 # supcrt
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Na+ + OH- = NaOH
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log_k -10 # remove this complex
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Na+ + CO3-2 = NaCO3-
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log_k 1.27
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delta_h 8.910 kcal
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-dw 5.85e-10
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-Vm 8.4e-2 0 -5.67 0 -0.05 0 5.8 -49 # NaHCO3.xls + Na2CO3.xls Laliberte, 2009 + PHREEQC speciation
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Na+ + HCO3- = NaHCO3
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log_k 0
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-delta_h -9.9 kcal
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-dw 6.73e-10
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-Vm 9.6 0 -18.5 0 # NaHCO3.xls + Na2CO3.xls Laliberte, 2009 + PHREEQC speciation
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Na+ + SO4-2 = NaSO4-
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log_k 0.7
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delta_h 1.120 kcal
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-dw 6.18e-10
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-Vm 4.28 0 -1.62 0 0.12 0 2.88 48 # Na2SO4.xls Laliberte, 2009 + PHREEQC speciation
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Na+ + HPO4-2 = NaHPO4-
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log_k 0.29
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Na+ + F- = NaF
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log_k -0.24
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-Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt
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||
K+ + H2O = KOH + H+
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log_k -14.46
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K+ + SO4-2 = KSO4-
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||
log_k 0.85
|
||
delta_h 2.250 kcal
|
||
-analytical 3.106 0.0 -673.6
|
||
-dw 7.46e-10
|
||
K+ + HPO4-2 = KHPO4-
|
||
log_k 0.29
|
||
Fe+2 + H2O = FeOH+ + H+
|
||
log_k -9.5
|
||
delta_h 13.20 kcal
|
||
Fe+2 + Cl- = FeCl+
|
||
log_k 0.14
|
||
Fe+2 + CO3-2 = FeCO3
|
||
log_k 4.38
|
||
Fe+2 + HCO3- = FeHCO3+
|
||
log_k 2.0
|
||
Fe+2 + SO4-2 = FeSO4
|
||
log_k 2.25
|
||
delta_h 3.230 kcal
|
||
Fe+2 + HSO4- = FeHSO4+
|
||
log_k 1.08
|
||
Fe+2 + 2HS- = Fe(HS)2
|
||
log_k 8.95
|
||
Fe+2 + 3HS- = Fe(HS)3-
|
||
log_k 10.987
|
||
Fe+2 + HPO4-2 = FeHPO4
|
||
log_k 3.6
|
||
Fe+2 + H2PO4- = FeH2PO4+
|
||
log_k 2.7
|
||
Fe+2 + F- = FeF+
|
||
log_k 1.0
|
||
Fe+2 = Fe+3 + e-
|
||
log_k -13.02
|
||
delta_h 9.680 kcal
|
||
-gamma 9.0 0.0
|
||
Fe+3 + H2O = FeOH+2 + H+
|
||
log_k -2.19
|
||
delta_h 10.4 kcal
|
||
Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
|
||
log_k -5.67
|
||
delta_h 17.1 kcal
|
||
Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
|
||
log_k -12.56
|
||
delta_h 24.8 kcal
|
||
Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
|
||
log_k -21.6
|
||
delta_h 31.9 kcal
|
||
2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
|
||
log_k -2.95
|
||
delta_h 13.5 kcal
|
||
3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
|
||
log_k -6.3
|
||
delta_h 14.3 kcal
|
||
Fe+3 + Cl- = FeCl+2
|
||
log_k 1.48
|
||
delta_h 5.6 kcal
|
||
Fe+3 + 2 Cl- = FeCl2+
|
||
log_k 2.13
|
||
Fe+3 + 3 Cl- = FeCl3
|
||
log_k 1.13
|
||
Fe+3 + SO4-2 = FeSO4+
|
||
log_k 4.04
|
||
delta_h 3.91 kcal
|
||
Fe+3 + HSO4- = FeHSO4+2
|
||
log_k 2.48
|
||
Fe+3 + 2 SO4-2 = Fe(SO4)2-
|
||
log_k 5.38
|
||
delta_h 4.60 kcal
|
||
Fe+3 + HPO4-2 = FeHPO4+
|
||
log_k 5.43
|
||
delta_h 5.76 kcal
|
||
Fe+3 + H2PO4- = FeH2PO4+2
|
||
log_k 5.43
|
||
Fe+3 + F- = FeF+2
|
||
log_k 6.2
|
||
delta_h 2.7 kcal
|
||
Fe+3 + 2 F- = FeF2+
|
||
log_k 10.8
|
||
delta_h 4.8 kcal
|
||
Fe+3 + 3 F- = FeF3
|
||
log_k 14.0
|
||
delta_h 5.4 kcal
|
||
Mn+2 + H2O = MnOH+ + H+
|
||
log_k -10.59
|
||
delta_h 14.40 kcal
|
||
Mn+2 + Cl- = MnCl+
|
||
log_k 0.61
|
||
-Vm 2.7448 -1.0793 6.1743 -2.7344 .3686 # supcrt
|
||
Mn+2 + 2 Cl- = MnCl2
|
||
log_k 0.25
|
||
Mn+2 + 3 Cl- = MnCl3-
|
||
log_k -0.31
|
||
Mn+2 + CO3-2 = MnCO3
|
||
log_k 4.9
|
||
Mn+2 + HCO3- = MnHCO3+
|
||
log_k 1.95
|
||
Mn+2 + SO4-2 = MnSO4
|
||
log_k 2.25
|
||
delta_h 3.370 kcal
|
||
-Vm 2.4377 -1.8292 6.4690 -2.7034 -.0300 # supcrt
|
||
Mn+2 + 2 NO3- = Mn(NO3)2
|
||
log_k 0.6
|
||
delta_h -0.396 kcal
|
||
Mn+2 + F- = MnF+
|
||
log_k 0.84
|
||
Mn+2 = Mn+3 + e-
|
||
log_k -25.51
|
||
delta_h 25.80 kcal
|
||
Al+3 + H2O = AlOH+2 + H+
|
||
log_k -5.0
|
||
delta_h 11.49 kcal
|
||
-analytic -38.253 0.0 -656.27 14.327
|
||
-Vm -1.4649 -11.3582 10.2143 -2.3095 1.6668 # supcrt
|
||
Al+3 + 2 H2O = Al(OH)2+ + 2 H+
|
||
log_k -10.1
|
||
delta_h 26.90 kcal
|
||
-analytic 88.50 0.0 -9391.6 -27.121
|
||
Al+3 + 3 H2O = Al(OH)3 + 3 H+
|
||
log_k -16.9
|
||
delta_h 39.89 kcal
|
||
-analytic 226.374 0.0 -18247.8 -73.597
|
||
Al+3 + 4 H2O = Al(OH)4- + 4 H+
|
||
log_k -22.7
|
||
delta_h 42.30 kcal
|
||
-analytic 51.578 0.0 -11168.9 -14.865
|
||
Al+3 + SO4-2 = AlSO4+
|
||
log_k 3.5
|
||
delta_h 2.29 kcal
|
||
Al+3 + 2SO4-2 = Al(SO4)2-
|
||
log_k 5.0
|
||
delta_h 3.11 kcal
|
||
Al+3 + HSO4- = AlHSO4+2
|
||
log_k 0.46
|
||
Al+3 + F- = AlF+2
|
||
log_k 7.0
|
||
delta_h 1.060 kcal
|
||
Al+3 + 2 F- = AlF2+
|
||
log_k 12.7
|
||
delta_h 1.980 kcal
|
||
Al+3 + 3 F- = AlF3
|
||
log_k 16.8
|
||
delta_h 2.160 kcal
|
||
Al+3 + 4 F- = AlF4-
|
||
log_k 19.4
|
||
delta_h 2.20 kcal
|
||
Al+3 + 5 F- = AlF5-2
|
||
log_k 20.6
|
||
delta_h 1.840 kcal
|
||
Al+3 + 6 F- = AlF6-3
|
||
log_k 20.6
|
||
delta_h -1.670 kcal
|
||
H4SiO4 = H3SiO4- + H+
|
||
log_k -9.83
|
||
delta_h 6.12 kcal
|
||
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
|
||
-Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1
|
||
H4SiO4 = H2SiO4-2 + 2 H+
|
||
log_k -23.0
|
||
delta_h 17.6 kcal
|
||
-analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0
|
||
H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
|
||
log_k 30.18
|
||
delta_h -16.260 kcal
|
||
-Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt
|
||
Ba+2 + H2O = BaOH+ + H+
|
||
log_k -13.47
|
||
Ba+2 + CO3-2 = BaCO3
|
||
log_k 2.71
|
||
delta_h 3.55 kcal
|
||
-analytic 0.113 0.008721
|
||
-Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt
|
||
Ba+2 + HCO3- = BaHCO3+
|
||
log_k 0.982
|
||
delta_h 5.56 kcal
|
||
-analytical -3.0938 0.013669 0.0 0.0 0.0
|
||
Ba+2 + SO4-2 = BaSO4
|
||
log_k 2.7
|
||
Sr+2 + H2O = SrOH+ + H+
|
||
log_k -13.29
|
||
-gamma 5.0 0.0
|
||
Sr+2 + CO3-2 + H+ = SrHCO3+
|
||
log_k 11.509
|
||
delta_h 2.489 kcal
|
||
-analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9
|
||
-gamma 5.4 0.0
|
||
Sr+2 + CO3-2 = SrCO3
|
||
log_k 2.81
|
||
delta_h 5.22 kcal
|
||
-analytic -1.019 0.012826
|
||
-Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt
|
||
Sr+2 + SO4-2 = SrSO4
|
||
log_k 2.29
|
||
delta_h 2.08 kcal
|
||
-Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility
|
||
Li+ + H2O = LiOH + H+
|
||
log_k -13.64
|
||
Li+ + SO4-2 = LiSO4-
|
||
log_k 0.64
|
||
Cu+2 + e- = Cu+
|
||
log_k 2.72
|
||
delta_h 1.65 kcal
|
||
-gamma 2.5 0.0
|
||
Cu+2 + H2O = CuOH+ + H+
|
||
log_k -8.0
|
||
-gamma 4.0 0.0
|
||
Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
|
||
log_k -13.68
|
||
Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
|
||
log_k -26.9
|
||
Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
|
||
log_k -39.6
|
||
Cu+2 + SO4-2 = CuSO4
|
||
log_k 2.31
|
||
delta_h 1.220 kcal
|
||
Zn+2 + H2O = ZnOH+ + H+
|
||
log_k -8.96
|
||
delta_h 13.4 kcal
|
||
Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
|
||
log_k -16.9
|
||
Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
|
||
log_k -28.4
|
||
Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
|
||
log_k -41.2
|
||
Zn+2 + Cl- = ZnCl+
|
||
log_k 0.43
|
||
delta_h 7.79 kcal
|
||
-Vm 1.5844 -3.9128 7.2879 -2.6172 .2025
|
||
Zn+2 + 2 Cl- = ZnCl2
|
||
log_k 0.45
|
||
delta_h 8.5 kcal
|
||
-Vm 5.0570 4.5665 3.9552 -2.9678 -.0010
|
||
Zn+2 + 3Cl- = ZnCl3-
|
||
log_k 0.5
|
||
delta_h 9.56 kcal
|
||
-Vm 9.5417 15.5168 -.3487 -3.4205 1.2513
|
||
Zn+2 + 4Cl- = ZnCl4-2
|
||
log_k 0.2
|
||
delta_h 10.96 kcal
|
||
-Vm 14.6628 28.0213 -5.2636 -3.9374 2.6662
|
||
Zn+2 + CO3-2 = ZnCO3
|
||
log_k 5.3
|
||
Zn+2 + 2CO3-2 = Zn(CO3)2-2
|
||
log_k 9.63
|
||
Zn+2 + HCO3- = ZnHCO3+
|
||
log_k 2.1
|
||
Zn+2 + SO4-2 = ZnSO4
|
||
log_k 2.37
|
||
delta_h 1.36 kcal
|
||
Zn+2 + 2SO4-2 = Zn(SO4)2-2
|
||
log_k 3.28
|
||
Cd+2 + H2O = CdOH+ + H+
|
||
log_k -10.08
|
||
delta_h 13.1 kcal
|
||
Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
|
||
log_k -20.35
|
||
Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
|
||
log_k -33.3
|
||
Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
|
||
log_k -47.35
|
||
Cd+2 + Cl- = CdCl+
|
||
log_k 1.98
|
||
delta_h 0.59 kcal
|
||
Cd+2 + 2 Cl- = CdCl2
|
||
log_k 2.6
|
||
delta_h 1.24 kcal
|
||
Cd+2 + 3 Cl- = CdCl3-
|
||
log_k 2.4
|
||
delta_h 3.9 kcal
|
||
Cd+2 + CO3-2 = CdCO3
|
||
log_k 2.9
|
||
Cd+2 + 2CO3-2 = Cd(CO3)2-2
|
||
log_k 6.4
|
||
Cd+2 + HCO3- = CdHCO3+
|
||
log_k 1.5
|
||
Cd+2 + SO4-2 = CdSO4
|
||
log_k 2.46
|
||
delta_h 1.08 kcal
|
||
Cd+2 + 2SO4-2 = Cd(SO4)2-2
|
||
log_k 3.5
|
||
Pb+2 + H2O = PbOH+ + H+
|
||
log_k -7.71
|
||
Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
|
||
log_k -17.12
|
||
Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
|
||
log_k -28.06
|
||
Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
|
||
log_k -39.7
|
||
2 Pb+2 + H2O = Pb2OH+3 + H+
|
||
log_k -6.36
|
||
Pb+2 + Cl- = PbCl+
|
||
log_k 1.6
|
||
delta_h 4.38 kcal
|
||
-Vm 2.8934 -.7165 6.0316 -2.7494 .1281
|
||
Pb+2 + 2 Cl- = PbCl2
|
||
log_k 1.8
|
||
delta_h 1.08 kcal
|
||
-Vm 6.5402 8.1879 2.5318 -3.1175 -.0300
|
||
Pb+2 + 3 Cl- = PbCl3-
|
||
log_k 1.7
|
||
delta_h 2.17 kcal
|
||
-Vm 11.0396 19.1743 -1.7863 -3.5717 .7356
|
||
Pb+2 + 4 Cl- = PbCl4-2
|
||
log_k 1.38
|
||
delta_h 3.53 kcal
|
||
-Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118
|
||
Pb+2 + CO3-2 = PbCO3
|
||
log_k 7.24
|
||
Pb+2 + 2 CO3-2 = Pb(CO3)2-2
|
||
log_k 10.64
|
||
Pb+2 + HCO3- = PbHCO3+
|
||
log_k 2.9
|
||
Pb+2 + SO4-2 = PbSO4
|
||
log_k 2.75
|
||
Pb+2 + 2 SO4-2 = Pb(SO4)2-2
|
||
log_k 3.47
|
||
Pb+2 + NO3- = PbNO3+
|
||
log_k 1.17
|
||
|
||
PHASES
|
||
|
||
Calcite
|
||
CaCO3 = CO3-2 + Ca+2
|
||
log_k -8.48
|
||
delta_h -2.297 kcal
|
||
-analytic -171.9065 -0.077993 2839.319 71.595
|
||
-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
|
||
Aragonite
|
||
CaCO3 = CO3-2 + Ca+2
|
||
log_k -8.336
|
||
delta_h -2.589 kcal
|
||
-analytic -171.9773 -0.077993 2903.293 71.595
|
||
-Vm 34.04
|
||
Dolomite
|
||
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||
log_k -17.09
|
||
delta_h -9.436 kcal
|
||
-Vm 64.5
|
||
Siderite
|
||
FeCO3 = Fe+2 + CO3-2
|
||
log_k -10.89
|
||
delta_h -2.480 kcal
|
||
-Vm 29.2
|
||
Rhodochrosite
|
||
MnCO3 = Mn+2 + CO3-2
|
||
log_k -11.13
|
||
delta_h -1.430 kcal
|
||
-Vm 31.1
|
||
Strontianite
|
||
SrCO3 = Sr+2 + CO3-2
|
||
log_k -9.271
|
||
delta_h -0.400 kcal
|
||
-analytic 155.0305 0.0 -7239.594 -56.58638
|
||
-Vm 39.69
|
||
Witherite
|
||
BaCO3 = Ba+2 + CO3-2
|
||
log_k -8.562
|
||
delta_h 0.703 kcal
|
||
-analytic 607.642 0.121098 -20011.25 -236.4948
|
||
-Vm 46
|
||
Gypsum
|
||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||
log_k -4.58
|
||
delta_h -0.109 kcal
|
||
-analytic 68.2401 0.0 -3221.51 -25.0627
|
||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
||
Anhydrite
|
||
CaSO4 = Ca+2 + SO4-2
|
||
log_k -4.36
|
||
delta_h -1.710 kcal
|
||
# -analytic 197.52 0.0 -8669.8 -69.835
|
||
-analytic 86.5 0 -3137 -32.411 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323.
|
||
-Vm 46.1 # 136.14 / 2.95
|
||
Celestite
|
||
SrSO4 = Sr+2 + SO4-2
|
||
log_k -6.63
|
||
delta_h -4.037 kcal
|
||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
||
-analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # Howell et al., 1992, JCED 37, 464.
|
||
-Vm 46.4
|
||
Barite
|
||
BaSO4 = Ba+2 + SO4-2
|
||
log_k -9.97
|
||
delta_h 6.35 kcal
|
||
-analytic 136.035 0.0 -7680.41 -48.595
|
||
-Vm 51.9
|
||
Hydroxyapatite
|
||
Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
|
||
log_k -3.421
|
||
delta_h -36.155 kcal
|
||
-Vm 128.9
|
||
Fluorite
|
||
CaF2 = Ca+2 + 2 F-
|
||
log_k -10.6
|
||
delta_h 4.69 kcal
|
||
-analytic 66.348 0.0 -4298.2 -25.271
|
||
-Vm 15.7
|
||
SiO2(a)
|
||
SiO2 + 2 H2O = H4SiO4
|
||
log_k -2.71
|
||
delta_h 3.340 kcal
|
||
-analytic -0.26 0.0 -731.0
|
||
Chalcedony
|
||
SiO2 + 2 H2O = H4SiO4
|
||
log_k -3.55
|
||
delta_h 4.720 kcal
|
||
-analytic -0.09 0.0 -1032.0
|
||
-Vm 23.1
|
||
Quartz
|
||
SiO2 + 2 H2O = H4SiO4
|
||
log_k -3.98
|
||
delta_h 5.990 kcal
|
||
-analytic 0.41 0.0 -1309.0
|
||
# Better for St.Paul:
|
||
-analytic 1.8810 -0.00203 -1560.0
|
||
-Vm 22.67
|
||
Gibbsite
|
||
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
|
||
log_k 8.11
|
||
delta_h -22.800 kcal
|
||
Al(OH)3(a)
|
||
Al(OH)3 + 3 H+ = Al+3 + 3 H2O
|
||
log_k 10.8
|
||
delta_h -26.500 kcal
|
||
Kaolinite
|
||
Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
|
||
log_k 7.435
|
||
delta_h -35.300 kcal
|
||
Albite
|
||
NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
|
||
log_k -18.002
|
||
delta_h 25.896 kcal
|
||
Anorthite
|
||
CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
|
||
log_k -19.714
|
||
delta_h 11.580 kcal
|
||
K-feldspar
|
||
KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
|
||
log_k -20.573
|
||
delta_h 30.820 kcal
|
||
K-mica
|
||
KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
|
||
log_k 12.703
|
||
delta_h -59.376 kcal
|
||
Chlorite(14A)
|
||
Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
|
||
log_k 68.38
|
||
delta_h -151.494 kcal
|
||
Ca-Montmorillonite
|
||
Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
|
||
log_k -45.027
|
||
delta_h 58.373 kcal
|
||
Talc
|
||
Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
|
||
log_k 21.399
|
||
delta_h -46.352 kcal
|
||
Illite
|
||
K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
|
||
log_k -40.267
|
||
delta_h 54.684 kcal
|
||
Chrysotile
|
||
Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
|
||
log_k 32.2
|
||
delta_h -46.800 kcal
|
||
-analytic 13.248 0.0 10217.1 -6.1894
|
||
Sepiolite
|
||
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
|
||
log_k 15.760
|
||
delta_h -10.700 kcal
|
||
Sepiolite(d)
|
||
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
|
||
log_k 18.66
|
||
Hematite
|
||
Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
|
||
log_k -4.008
|
||
delta_h -30.845 kcal
|
||
Goethite
|
||
FeOOH + 3 H+ = Fe+3 + 2 H2O
|
||
log_k -1.0
|
||
delta_h -14.48 kcal
|
||
Fe(OH)3(a)
|
||
Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
|
||
log_k 4.891
|
||
Pyrite
|
||
FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
|
||
log_k -18.479
|
||
delta_h 11.300 kcal
|
||
FeS(ppt)
|
||
FeS + H+ = Fe+2 + HS-
|
||
log_k -3.915
|
||
Mackinawite
|
||
FeS + H+ = Fe+2 + HS-
|
||
log_k -4.648
|
||
Sulfur
|
||
S + 2H+ + 2e- = H2S
|
||
log_k 4.882
|
||
delta_h -9.5 kcal
|
||
Vivianite
|
||
Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
|
||
log_k -36.0
|
||
Pyrolusite # H2O added for surface calc's
|
||
MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O
|
||
log_k 41.38
|
||
delta_h -65.110 kcal
|
||
Hausmannite
|
||
Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
|
||
log_k 61.03
|
||
delta_h -100.640 kcal
|
||
Manganite
|
||
MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
|
||
log_k 25.34
|
||
Pyrochroite
|
||
Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
|
||
log_k 15.2
|
||
Halite
|
||
NaCl = Na+ + Cl-
|
||
log_k 1.582
|
||
delta_h 0.918 kcal
|
||
-Vm 27.1
|
||
CO2(g)
|
||
CO2 = CO2
|
||
log_k -1.468
|
||
delta_h -4.776 kcal
|
||
-analytic 119.87356 2.185434e-2 -7337.8 -44.7652 669371
|
||
-T_c 304.2 # critical T, K
|
||
-P_c 72.80 # 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
|
||
-P_c 217.60
|
||
-Omega 0.344
|
||
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
|
||
|
||
# Gases from LLNL...
|
||
O2(g)
|
||
O2 = O2
|
||
log_k -2.8983
|
||
-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
|
||
-T_c 154.6
|
||
-P_c 49.80
|
||
-Omega 0.021
|
||
H2(g)
|
||
H2 = H2
|
||
log_k -3.1050
|
||
delta_h -4.184 kJ
|
||
-analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005
|
||
-T_c 33.2
|
||
-P_c 12.80
|
||
-Omega 0.225
|
||
N2(g)
|
||
N2 = N2
|
||
log_k -3.1864
|
||
-analytic -58.453 1.81800E-03 3199 17.909 -27460
|
||
-T_c 126.2
|
||
-P_c 33.50
|
||
-Omega 0.039
|
||
H2S(g)
|
||
H2S = H+ + HS-
|
||
log_k -7.9759
|
||
-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
|
||
-T_c 373.2
|
||
-P_c 88.20
|
||
-Omega 0.1
|
||
CH4(g)
|
||
CH4 = CH4
|
||
log_k -2.8502
|
||
-analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
|
||
-T_c 190.6
|
||
-P_c 45.40
|
||
-Omega 0.008
|
||
Amm(g)
|
||
Amm = Amm
|
||
log_k 1.7966
|
||
-analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001
|
||
-T_c 405.6
|
||
-P_c 111.3
|
||
-Omega 0.25
|
||
# redox-uncoupled gases
|
||
Oxg(g)
|
||
Oxg = Oxg
|
||
-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005
|
||
-T_c 154.6 ; -P_c 49.80 ; -Omega 0.021
|
||
Hdg(g)
|
||
Hdg = Hdg
|
||
-analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005
|
||
-T_c 33.2 ; -P_c 12.80 ; -Omega 0.225
|
||
Ntg(g)
|
||
Ntg = Ntg
|
||
-analytic -58.453 1.81800E-03 3199 17.909 -27460
|
||
T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
|
||
Mtg(g)
|
||
Mtg = Mtg
|
||
-analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
|
||
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
|
||
H2Sg(g)
|
||
H2Sg = H+ + HSg-
|
||
-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
|
||
-T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
|
||
Melanterite
|
||
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
|
||
log_k -2.209
|
||
delta_h 4.910 kcal
|
||
-analytic 1.447 -0.004153 0.0 0.0 -214949.0
|
||
Alunite
|
||
KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
|
||
log_k -1.4
|
||
delta_h -50.250 kcal
|
||
Jarosite-K
|
||
KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
|
||
log_k -9.21
|
||
delta_h -31.280 kcal
|
||
Zn(OH)2(e)
|
||
Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
|
||
log_k 11.5
|
||
Smithsonite
|
||
ZnCO3 = Zn+2 + CO3-2
|
||
log_k -10.0
|
||
delta_h -4.36 kcal
|
||
Sphalerite
|
||
ZnS + H+ = Zn+2 + HS-
|
||
log_k -11.618
|
||
delta_h 8.250 kcal
|
||
Willemite 289
|
||
Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
|
||
log_k 15.33
|
||
delta_h -33.37 kcal
|
||
Cd(OH)2
|
||
Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
|
||
log_k 13.65
|
||
Otavite 315
|
||
CdCO3 = Cd+2 + CO3-2
|
||
log_k -12.1
|
||
delta_h -0.019 kcal
|
||
CdSiO3 328
|
||
CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
|
||
log_k 9.06
|
||
delta_h -16.63 kcal
|
||
CdSO4 329
|
||
CdSO4 = Cd+2 + SO4-2
|
||
log_k -0.1
|
||
delta_h -14.74 kcal
|
||
Cerrusite 365
|
||
PbCO3 = Pb+2 + CO3-2
|
||
log_k -13.13
|
||
delta_h 4.86 kcal
|
||
Anglesite 384
|
||
PbSO4 = Pb+2 + SO4-2
|
||
log_k -7.79
|
||
delta_h 2.15 kcal
|
||
Pb(OH)2 389
|
||
Pb(OH)2 + 2H+ = Pb+2 + 2H2O
|
||
log_k 8.15
|
||
delta_h -13.99 kcal
|
||
|
||
EXCHANGE_MASTER_SPECIES
|
||
X X-
|
||
EXCHANGE_SPECIES
|
||
X- = X-
|
||
log_k 0.0
|
||
|
||
Na+ + X- = NaX
|
||
log_k 0.0
|
||
-gamma 4.0 0.075
|
||
|
||
K+ + X- = KX
|
||
log_k 0.7
|
||
-gamma 3.5 0.015
|
||
delta_h -4.3 # Jardine & Sparks, 1984
|
||
|
||
Li+ + X- = LiX
|
||
log_k -0.08
|
||
-gamma 6.0 0.0
|
||
delta_h 1.4 # Merriam & Thomas, 1956
|
||
|
||
# !!!!!
|
||
# H+ + X- = HX
|
||
# log_k 1.0
|
||
# -gamma 9.0 0.0
|
||
|
||
AmmH+ + X- = AmmHX
|
||
log_k 0.6
|
||
-gamma 2.5 0.0
|
||
delta_h -2.4 # Laudelout et al., 1968
|
||
|
||
Ca+2 + 2X- = CaX2
|
||
log_k 0.8
|
||
-gamma 5.0 0.165
|
||
delta_h 7.2 # Van Bladel & Gheyl, 1980
|
||
|
||
Mg+2 + 2X- = MgX2
|
||
log_k 0.6
|
||
-gamma 5.5 0.2
|
||
delta_h 7.4 # Laudelout et al., 1968
|
||
|
||
Sr+2 + 2X- = SrX2
|
||
log_k 0.91
|
||
-gamma 5.26 0.121
|
||
delta_h 5.5 # Laudelout et al., 1968
|
||
|
||
Ba+2 + 2X- = BaX2
|
||
log_k 0.91
|
||
-gamma 5.0 0.0
|
||
delta_h 4.5 # Laudelout et al., 1968
|
||
|
||
Mn+2 + 2X- = MnX2
|
||
log_k 0.52
|
||
-gamma 6.0 0.0
|
||
|
||
Fe+2 + 2X- = FeX2
|
||
log_k 0.44
|
||
-gamma 6.0 0.0
|
||
|
||
Cu+2 + 2X- = CuX2
|
||
log_k 0.6
|
||
-gamma 6.0 0.0
|
||
|
||
Zn+2 + 2X- = ZnX2
|
||
log_k 0.8
|
||
-gamma 5.0 0.0
|
||
|
||
Cd+2 + 2X- = CdX2
|
||
log_k 0.8
|
||
-gamma 0.0 0.0
|
||
|
||
Pb+2 + 2X- = PbX2
|
||
log_k 1.05
|
||
-gamma 0.0 0.0
|
||
|
||
Al+3 + 3X- = AlX3
|
||
log_k 0.41
|
||
-gamma 9.0 0.0
|
||
|
||
AlOH+2 + 2X- = AlOHX2
|
||
log_k 0.89
|
||
-gamma 0.0 0.0
|
||
|
||
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
|
||
# 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 + 2H+
|
||
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
|
||
#
|
||
# Cations from table 10.2
|
||
#
|
||
# Cadmium
|
||
Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
|
||
log_k 0.47
|
||
|
||
Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
|
||
log_k -2.91
|
||
# Zinc
|
||
Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
|
||
log_k 0.99
|
||
|
||
Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
|
||
log_k -1.99
|
||
# Copper
|
||
Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
|
||
log_k 2.89
|
||
|
||
Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
|
||
log_k 0.6 # table 10.5
|
||
# Lead
|
||
Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
|
||
log_k 4.65
|
||
|
||
Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
|
||
log_k 0.3 # 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, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096
|
||
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 + 2H+
|
||
log_k -11.55
|
||
###############################################
|
||
# ANIONS #
|
||
###############################################
|
||
#
|
||
# Anions from table 10.6
|
||
#
|
||
# Phosphate
|
||
Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
|
||
log_k 31.29
|
||
|
||
Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
|
||
log_k 25.39
|
||
|
||
Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
|
||
log_k 17.72
|
||
#
|
||
# Anions from table 10.7
|
||
#
|
||
# Borate
|
||
Hfo_wOH + H3BO3 = 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
|
||
#
|
||
# Derived constants table 10.10
|
||
#
|
||
Hfo_wOH + F- + H+ = Hfo_wF + H2O
|
||
log_k 8.7
|
||
|
||
Hfo_wOH + F- = Hfo_wOHF-
|
||
log_k 1.6
|
||
#
|
||
# Carbonate: Van Geen et al., 1994 reoptimized for D&M model
|
||
#
|
||
Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
|
||
log_k 12.56
|
||
|
||
Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
|
||
log_k 20.62
|
||
|
||
RATES
|
||
#######
|
||
# Example of quartz kinetic rates block:
|
||
#KINETICS
|
||
#Quartz
|
||
#-m0 158.8 # 90 % Qu
|
||
#-parms 23.13 1.5
|
||
#-step 3.1536e8 in 10
|
||
#-tol 1e-12
|
||
|
||
# Rate definition:
|
||
Quartz
|
||
-start
|
||
#1 rem Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683
|
||
#2 rem k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol
|
||
#2 rem sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)
|
||
#4 rem parm(1) = A (m2) recalc's to mol/s
|
||
#5 rem parm(2) salt correction: (1 + 1.5 * c_Na (mM)), < 35
|
||
|
||
10 dif_temp = 1/TK - 1/298
|
||
20 pk_w = 13.7 + 4700.4 * dif_temp
|
||
40 moles = parm(1) * parm(2) * (m/m0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
|
||
# Integrate...
|
||
50 save moles * time
|
||
-end
|
||
|
||
###########
|
||
#K-feldspar
|
||
###########
|
||
# Example of KINETICS data block for K-feldspar rate:
|
||
# KINETICS 1
|
||
# K-feldspar
|
||
# -m0 2.16 # 10% K-fsp, 0.1 mm cubes
|
||
# -m 1.94
|
||
# -parms 1.36e4 0.1
|
||
|
||
K-feldspar
|
||
-start
|
||
#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
|
||
#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
|
||
#3 rem parm(2) = corrects for field rate relative to lab rate
|
||
#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
|
||
|
||
10 dif_temp = 1/TK - 1/298
|
||
20 pk_H = 12.5 + 3134 * dif_temp
|
||
30 pk_w = 15.3 + 1838 * dif_temp
|
||
40 pk_OH = 14.2 + 3134 * dif_temp
|
||
50 pk_CO2 = 14.6 + 1677 * dif_temp
|
||
#60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC
|
||
70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
|
||
71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
|
||
#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4
|
||
80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
|
||
81 rem decrease rate on precipitation
|
||
90 if SR("K-feldspar") > 1 then moles = moles * 0.1
|
||
100 save moles
|
||
-end
|
||
|
||
###########
|
||
#Albite
|
||
###########
|
||
# Example of KINETICS data block for Albite rate:
|
||
# KINETICS 1
|
||
# Albite
|
||
# -m0 0.43 # 2% Albite, 0.1 mm cubes
|
||
# -parms 2.72e3 0.1
|
||
|
||
Albite
|
||
-start
|
||
#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
|
||
#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
|
||
#3 rem parm(2) = corrects for field rate relative to lab rate
|
||
#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
|
||
|
||
10 dif_temp = 1/TK - 1/298
|
||
20 pk_H = 12.5 + 3359 * dif_temp
|
||
30 pk_w = 14.8 + 2648 * dif_temp
|
||
40 pk_OH = 13.7 + 3359 * dif_temp
|
||
#41 rem ^12.9 in Sverdrup, but larger than for oligoclase...
|
||
50 pk_CO2 = 14.0 + 1677 * dif_temp
|
||
#60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
|
||
70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
|
||
71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
|
||
#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4
|
||
80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
|
||
81 rem decrease rate on precipitation
|
||
90 if SR("Albite") > 1 then moles = moles * 0.1
|
||
100 save moles
|
||
-end
|
||
|
||
########
|
||
#Calcite
|
||
########
|
||
# Example of KINETICS data block for calcite rate:
|
||
# KINETICS 1
|
||
# Calcite
|
||
# -tol 1e-8
|
||
# -m0 3.e-3
|
||
# -m 3.e-3
|
||
# -parms 50 0.6
|
||
Calcite
|
||
-start
|
||
1 rem parm(1) = A/V, 1/dm parm(2) = exponent for m/m0
|
||
|
||
10 si_cc = si("Calcite")
|
||
20 if (m <= 0 and si_cc < 0) then goto 200
|
||
30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) )
|
||
40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) )
|
||
50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) )
|
||
60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) )
|
||
70 t = 1
|
||
80 if m0 > 0 then t = m/m0
|
||
90 if t = 0 then t = 1
|
||
100 moles = parm(1) * 0.1 * (t)^parm(2)
|
||
110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O"))
|
||
120 moles = moles * (1 - 10^(2/3*si_cc))
|
||
130 moles = moles * time
|
||
140 if (moles > m) then moles = m
|
||
150 if (moles >= 0) then goto 200
|
||
160 temp = tot("Ca")
|
||
170 mc = tot("C(4)")
|
||
180 if mc < temp then temp = mc
|
||
190 if -moles > temp then moles = -temp
|
||
200 save moles
|
||
-end
|
||
|
||
#######
|
||
#Pyrite
|
||
#######
|
||
# Example of KINETICS data block for pyrite rate:
|
||
# KINETICS 1
|
||
# Pyrite
|
||
# -tol 1e-8
|
||
# -m0 5.e-4
|
||
# -m 5.e-4
|
||
# -parms -5.0 0.1 .5 -0.11
|
||
Pyrite
|
||
-start
|
||
1 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0)
|
||
2 rem parm(3) = exp for O2 parm(4) = exp for H+
|
||
|
||
10 if (m <= 0) then goto 200
|
||
20 if (si("Pyrite") >= 0) then goto 200
|
||
30 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
|
||
40 moles = 10^rate * time
|
||
50 if (moles > m) then moles = m
|
||
60 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5
|
||
200 save moles
|
||
-end
|
||
|
||
##########
|
||
#Organic_C
|
||
##########
|
||
# Example of KINETICS data block for Organic_C rate:
|
||
# KINETICS 1
|
||
# Organic_C
|
||
# -tol 1e-8
|
||
# # m in mol/kgw
|
||
# -m0 5e-3
|
||
# -m 5e-3
|
||
Organic_C
|
||
-start
|
||
10 if (m <= 0) then goto 200
|
||
20 mO2 = mol("O2")
|
||
30 mNO3 = tot("N(5)")
|
||
40 mSO4 = tot("S(6)")
|
||
50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
|
||
60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
|
||
70 moles = rate * m * (m/m0) * time
|
||
80 if (moles > m) then moles = m
|
||
200 save moles
|
||
-end
|
||
|
||
###########
|
||
#Pyrolusite
|
||
###########
|
||
#
|
||
# Postma, and Appelo., GCA 64, 1237
|
||
|
||
#
|
||
# Example of KINETICS data block for Pyrolusite
|
||
# KINETICS 1-12
|
||
# Pyrolusite
|
||
# -tol 1.e-7
|
||
# -m0 0.1
|
||
# -m 0.1
|
||
Pyrolusite
|
||
-start
|
||
5 if (m <= 0.0) then goto 200
|
||
7 sr_pl = sr("Pyrolusite")
|
||
9 if abs(1 - sr_pl) < 0.1 then goto 200
|
||
10 if (sr_pl > 1.0) then goto 100
|
||
#20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
|
||
#22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5
|
||
30 Fe_t = tot("Fe(2)")
|
||
32 if Fe_t < 1.e-8 then goto 200
|
||
40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl)
|
||
50 if moles > Fe_t / 2 then moles = Fe_t / 2
|
||
70 if moles > m then moles = m
|
||
90 goto 200
|
||
100 Mn_t = tot("Mn")
|
||
110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
|
||
120 if moles <= -Mn_t then moles = -Mn_t
|
||
200 save moles
|
||
-end
|
||
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.
|
||
# 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 Wref b_Av i1 i2
|
||
# 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)) * I
|
||
# 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 Born volume, calculated from Wref and the pressure dependence of the
|
||
# dielectric constant of water (f(P, T), see below).
|
||
# z is charge of the solute species.
|
||
# Av is the Debye-Hueckel limiting slope.
|
||
# b_Av constrains the Debye-Hueckel slope: f(I^0.5) = ln(1 + b_Av * I^0.5) / b_Av,
|
||
# I is ionic strength. If b_Av = 0, f(I^0.5) = I^0.5.
|
||
# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599,
|
||
# and the compressibility of pure water.
|
||
# The density of pure water at water saturation pressure is calculated with eqn 2.6 from
|
||
# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials
|
||
# interpolated from IAPWS table 3 (2007).
|
||
#
|
||
# Data for species' parameters, commented with <20># supcrt modified<65>, were fitted from data
|
||
# compiled by Laliberte, 2009, J. Chem. Eng. Data 54, 1725.
|
||
# H+ has the reference volume of 0 at all P, T.
|
||
# For Cl-, parameters were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm.
|
||
# The numbers for major cations were extracted from the densities of cation-Cl-solutions.
|
||
# Other major anions and OH- then follow from the measured densities of cation-anion solutions.
|
||
# Water dissociation was fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm.
|
||
# --------------------
|
||
# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating
|
||
# Vm(t, I) = a + b * t + c * t^2 + z^2 / 2 * Av * I^0.5 + (d + e * t + f * t^2) * I
|
||
# t is temperature in oC.
|
||
#
|
||
# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg),
|
||
# H2S (H2Sg, species HSg-, etc.).
|
||
#
|
||
# =============================================================================================
|
||
# It remains the responsibility of the user to check the calculated results, for example with
|
||
# measured solubilities as a function of (P, T).
|