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iphreeqc/newiso.dat
Scott R Charlton 564a0f8af5 moved phreeqc files into src 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/reorg@7308 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2013-01-10 06:04:12 +00:00

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SOLUTION_MASTER_SPECIES
E e- 0 0 0.0
H H3O+ -1 H 1.008
H(0) H2 0 H
H(1) H3O+ -1 H
O H2O 0 O 16.00
O(0) O2 0 O
O(-2) H2O 0 O
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.312
Na Na+ 0 Na 22.9898
K K+ 0 K 39.102
Fe Fe+2 0.0 Fe 55.847
Fe(+2) Fe+2 0.0 Fe
Fe(+3) Fe+3 -2.0 Fe
Al Al+3 0.0 Al 26.9815
Si H4SiO4 0.0 SiO2 28.0843
Cl Cl- 0 Cl 35.453
C CO2 0 HCO3 12.0111
C(4) CO2 0 HCO3
C(-4) CH4 0 CH4
S SO4-2 0 S 31.972
S(6) SO4-2 0 SO4
S(-2) HS- 1 S
N NO3- 0 N 14.0067
N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N
P PO4-3 2.0 P 30.9738
F F- 0.0 F 18.9984
Br Br- 0.0 Br 79.904
SOLUTION_SPECIES
H3O+ = H3O+
log_k 0.000
-gamma 9.0000 0.0000
e- = e-
log_k 0.000
H2O = H2O
log_k 0.000
Ca+2 = Ca+2
log_k 0.000
-gamma 5.0000 0.1650
Mg+2 = Mg+2
log_k 0.000
-gamma 5.5000 0.2000
Na+ = Na+
log_k 0.000
-gamma 4.0000 0.0750
K+ = K+
log_k 0.000
-gamma 3.5000 0.0150
Fe+2 = Fe+2
log_k 0.000
-gamma 6.0000 0.0000
Al+3 = Al+3
log_k 0.000
-gamma 9.0000 0.0000
H4SiO4 = H4SiO4
log_k 0.000
Cl- = Cl-
log_k 0.000
-gamma 3.5000 0.0150
SO4-2 = SO4-2
log_k 0.000
-gamma 5.0000 -0.0400
NO3- = NO3-
log_k 0.000
-gamma 3.0000 0.0000
PO4-3 = PO4-3
log_k 0.000
-gamma 4.0000 0.0000
F- = F-
log_k 0.000
-gamma 3.5000 0.0000
Br- = Br-
log_k 0.000
-gamma 3.0000 0.0000
2H2O = OH- + H3O+
log_k -14.000
delta_h 13.362 kcal
-analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0
-gamma 3.5000 0.0000
6 H2O = O2 + 4 H3O+ + 4 e-
log_k -86.08
delta_h 134.79 kcal
2 H3O+ + 2 e- = H2 + 2H2O
log_k -3.15
delta_h -1.759 kcal
CO2 + 2H2O = HCO3- + H3O+
log_k -6.352
delta_h 2.177 kcal
-analytic -356.3094 -0.06092 21834.37 126.8339 -1684915
CO2 + 3H2O = CO3-2 + 2H3O+
log_k -16.681
delta_h 5.738 kcal
-analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9
CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O
log_k 41.071
delta_h -61.039 kcal
SO4-2 + H3O+ = HSO4- + H2O
log_k 1.988
delta_h 3.85 kcal
-analytic -56.889 0.006473 2307.9 19.8858 0.0
SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O
log_k 33.65
delta_h -60.140 kcal
-gamma 3.5000 0.0000
HS- + H2O = S-2 + H3O+
log_k -12.918
delta_h 12.1 kcal
-gamma 5.0000 0.0000
HS- + H3O+ = H2S + H2O
log_k 6.994
delta_h -5.300 kcal
-analytic -11.17 0.02386 3279.0
NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O
log_k 28.570
delta_h -43.760 kcal
-gamma 3.0000 0.0000
2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O
log_k 207.080
delta_h -312.130 kcal
NH4+ + H2O = NH3 + H3O+
log_k -9.252
delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O
log_k 119.077
delta_h -187.055 kcal
-gamma 2.5000 0.0000
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
PO4-3 + H3O+ = HPO4-2 + H2O
log_k 12.346
delta_h -3.530 kcal
-gamma 4.0000 0.0000
PO4-3 + 2 H3O+ = H2PO4- + 2H2O
log_k 19.553
delta_h -4.520 kcal
-gamma 4.5000 0.0000
H3O+ + F- = HF + H2O
log_k 3.18
delta_h 3.18 kcal
-analytic -2.033 0.012645 429.01
H3O+ + 2 F- = HF2- + H2O
log_k 3.760
delta_h 4.550 kcal
Ca+2 + OH- = CaOH+
log_k -12.780
Ca+2 + CO3-2 = CaCO3
log_k 3.224
delta_h 3.545 kcal
-analytic -1228.732 -0.299440 35512.75 485.818
#Ca+2 + HCO3- = CaHCO3+
Ca+2 + CO3-2 + H3O+ = CaHCO3+ + H2O
log_k 11.435
delta_h -0.871 kcal
-analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
-gamma 5.4000 0.0000
Ca+2 + SO4-2 = CaSO4
log_k 2.300
delta_h 1.650 kcal
Ca+2 + HSO4- = CaHSO4+
log_k 1.08
Ca+2 + PO4-3 = CaPO4-
log_k 6.459
delta_h 3.100 kcal
Ca+2 + HPO4-2 = CaHPO4
log_k 2.739
delta_h 3.3 kcal
Ca+2 + H2PO4- = CaH2PO4+
log_k 1.408
delta_h 3.4 kcal
Ca+2 + F- = CaF+
log_k 0.940
delta_h 4.120 kcal
Mg+2 + OH- = MgOH+
log_k -11.440
delta_h 15.952 kcal
Mg+2 + CO3-2 = MgCO3
log_k 2.98
delta_h 2.713 kcal
-analytic 0.9910 0.00667
Mg+2 + H3O+ + CO3-2 = MgHCO3+ + H2O
log_k 11.399
delta_h -2.771 kcal
-analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
Mg+2 + SO4-2 = MgSO4
log_k 2.370
delta_h 4.550 kcal
Mg+2 + PO4-3 = MgPO4-
log_k 6.589
delta_h 3.100 kcal
Mg+2 + HPO4-2 = MgHPO4
log_k 2.87
delta_h 3.3 kcal
Mg+2 + H2PO4- = MgH2PO4+
log_k 1.513
delta_h 3.4 kcal
Mg+2 + F- = MgF+
log_k 1.820
delta_h 3.200 kcal
Na+ + OH- = NaOH
log_k -14.180
Na+ + CO3-2 = NaCO3-
log_k 1.270
delta_h 8.910 kcal
Na+ + HCO3- = NaHCO3
log_k -0.25
Na+ + SO4-2 = NaSO4-
log_k 0.700
delta_h 1.120 kcal
Na+ + HPO4-2 = NaHPO4-
log_k 0.29
Na+ + F- = NaF
log_k -0.240
K+ + OH- = KOH
log_k -14.460
K+ + SO4-2 = KSO4-
log_k 0.850
delta_h 2.250 kcal
-analytic 3.106 0.0 -673.6
K+ + HPO4-2 = KHPO4-
log_k 0.29
Fe+2 + 2H2O = FeOH+ + H3O+
log_k -9.500
delta_h 13.200 kcal
Fe+2 + Cl- = FeCl+
log_k 0.140
Fe+2 + CO3-2 = FeCO3
log_k 4.380
Fe+2 + HCO3- = FeHCO3+
log_k 2.0
Fe+2 + SO4-2 = FeSO4
log_k 2.250
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 1.000
Fe+2 = Fe+3 + e-
log_k -13.020
delta_h 9.680 kcal
-gamma 9.0000 0.0000
Fe+3 + 2H2O = FeOH+2 + H3O+
log_k -2.19
delta_h 10.4 kcal
Fe+3 + 4H2O = Fe(OH)2+ + 2 H3O+
log_k -5.67
delta_h 17.1 kcal
Fe+3 + 6 H2O = Fe(OH)3 + 3 H3O+
log_k -12.56
delta_h 24.8 kcal
Fe+3 + 8 H2O = Fe(OH)4- + 4 H3O+
log_k -21.6
delta_h 31.9 kcal
2 Fe+3 + 4 H2O = Fe2(OH)2+4 + 2 H3O+
log_k -2.95
delta_h 13.5 kcal
3 Fe+3 + 8 H2O = Fe3(OH)4+5 + 4 H3O+
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
Al+3 + 2H2O = AlOH+2 + H3O+
log_k -5.00
delta_h 11.49 kcal
-analytic -38.253 0.0 -656.27 14.327
Al+3 + 4 H2O = Al(OH)2+ + 2 H3O+
log_k -10.1
delta_h 26.90 kcal
-analytic 88.500 0.0 -9391.6 -27.121
Al+3 + 6 H2O = Al(OH)3 + 3 H3O+
log_k -16.9
delta_h 39.89 kcal
-analytic 226.374 0.0 -18247.8 -73.597
Al+3 + 8 H2O = Al(OH)4- + 4 H3O+
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 7.000
delta_h 1.060 kcal
Al+3 + 2 F- = AlF2+
log_k 12.700
delta_h 1.980 kcal
Al+3 + 3 F- = AlF3
log_k 16.800
delta_h 2.160 kcal
Al+3 + 4 F- = AlF4-
log_k 19.400
delta_h 2.200 kcal
Al+3 + 5 F- = AlF5-2
log_k 20.600
delta_h 1.840 kcal
Al+3 + 6 F- = AlF6-3
log_k 20.600
delta_h -1.670 kcal
H4SiO4 + H2O = H3SiO4- + H3O+
log_k -9.83
delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0
H4SiO4 + 2H2O= H2SiO4-2 + 2 H3O+
log_k -23.0
delta_h 17.6 kcal
-analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0
H4SiO4 + 4 H3O+ + 6 F- = SiF6-2 + 8 H2O
log_k 30.180
delta_h -16.260 kcal
PHASES
Calcite
CaCO3 = CO3-2 + Ca+2
log_k -8.480
delta_h -2.297 kcal
-analytic -171.9065 -0.077993 2839.319 71.595
Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.090
delta_h -9.436 kcal
Siderite
FeCO3 = Fe+2 + CO3-2
log_k -10.890
delta_h -2.480 kcal
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
log_k -4.580
delta_h -0.109 kcal
-analytic 68.2401 0.0 -3221.51 -25.0627
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.360
delta_h -1.710 kcal
-analytic 197.52 0.0 -8669.8 -69.835
Hydroxyapatite
Ca5(PO4)3OH + 4 H3O+ = 5H2O + 3 HPO4-2 + 5 Ca+2
log_k -3.421
delta_h -36.155 kcal
Fluorite
CaF2 = Ca+2 + 2 F-
log_k -10.600
delta_h 4.690 kcal
-analytic 66.348 0.0 -4298.2 -25.271
SiO2(a)
SiO2 + 2 H2O = H4SiO4
log_k -2.710
delta_h 3.340 kcal
-analytic -0.26 0.0 -731.0
Chalcedony
SiO2 + 2 H2O = H4SiO4
log_k -3.550
delta_h 4.720 kcal
-analytic -0.09 0.0 -1032.0
Quartz
SiO2 + 2 H2O = H4SiO4
log_k -3.980
delta_h 5.990 kcal
-analytic 0.41 0.0 -1309.0
Gibbsite
Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O
log_k 8.110
delta_h -22.800 kcal
Al(OH)3(a)
Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O
log_k 10.800
delta_h -26.500 kcal
Kaolinite
Al2Si2O5(OH)4 + 6 H3O+ = 7H2O + 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 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10H2O
log_k 12.703
delta_h -59.376 kcal
Chlorite(14A)
Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 22H2O
log_k 68.38
delta_h -151.494 kcal
Ca-Montmorillonite
Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+
log_k -45.027
delta_h 58.373 kcal
Talc
Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6H2O
log_k 21.399
delta_h -46.352 kcal
Illite
K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H3O+
log_k -40.267
delta_h 54.684 kcal
Chrysotile
Mg3Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 3 Mg+2
log_k 32.200
delta_h -46.800 kcal
-analytic 13.248 0.0 10217.1 -6.1894
Sepiolite
Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O
log_k 15.760
delta_h -10.700 kcal
Sepiolite(d)
Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O
log_k 18.660
Hematite
Fe2O3 + 6 H3O+ = 2 Fe+3 + 9 H2O
log_k -4.008
delta_h -30.845 kcal
Goethite
FeOOH + 3 H3O+ = Fe+3 + 5 H2O
log_k -1.000
delta_h -14.48 kcal
Fe(OH)3(a)
Fe(OH)3 + 3 H3O+ = Fe+3 + 6 H2O
log_k 4.891
Pyrite
FeS2 + 2H3O+ + 2e- = Fe+2 + 2HS- + 2H2O
log_k -18.479
delta_h 11.300 kcal
FeS(ppt)
FeS + H3O+ = Fe+2 + HS- + H2O
log_k -3.915
Mackinawite
FeS + H3O+ = Fe+2 + HS- + H2O
log_k -4.648
Sulfur
S + 2 H3O+ + 2e- = H2S + 2H2O
log_k 4.882
delta_h -9.5 kcal
Vivianite
Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
log_k -36.000
Halite
NaCl = Na+ + Cl-
log_k 1.582
delta_h 0.918 kcal
CO2(g)
CO2(g) = CO2
log_k -1.468
delta_h -4.776 kcal
-analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0
O2(g)
O2 = O2
log_k -2.960
delta_h -1.844 kcal
H2(g)
H2 = H2
log_k -3.150
delta_h -1.759 kcal
H2O(g)
H2O = H2O
log_k 1.51
delta_h -44.03 kJ
N2(g)
N2 = N2
log_k -3.260
delta_h -1.358 kcal
H2S(g)
H2S = H2S
log_k -0.997
delta_h -4.570 kcal
CH4(g)
CH4 = CH4
log_k -2.860
delta_h -3.373 kcal
NH3(g)
NH3 = NH3
log_k 1.770
delta_h -8.170 kcal
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 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12H2O
log_k -1.400
delta_h -50.250 kcal
Jarosite-K
KFe3(SO4)2(OH)6 + 6 H3O+ = 3 Fe+3 + 12 H2O + K+ + 2 SO4-2
log_k -9.210
delta_h -31.280 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
NH4+ + X- = NH4X
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
Fe+2 + 2X- = FeX2
log_k 0.44
-gamma 6.0 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 + H3O+ = Hfo_sOH2+ + H2O
log_k 7.29 # = pKa1,int
Hfo_sOH + H2O = Hfo_sO- + H3O+
log_k -8.93 # = -pKa2,int
# weak binding site--Hfo_w
Hfo_wOH = Hfo_wOH
log_k 0.0
Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O
log_k 7.29 # = pKa1,int
Hfo_wOH + H2O = Hfo_wO- + H3O+
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 + H2O = Hfo_wOCa+ + H3O+
log_k -5.85
#
# Derived constants table 10.5
#
# Magnesium
Hfo_wOH + Mg+2 + H2O = Hfo_wOMg+ + H3O+
log_k -4.6
# Iron
# Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+
# log_k 0.7 # LFER using table 10.5
# Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+
# log_k -2.5 # LFER using table 10.5
# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+
log_k -0.95
# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+
log_k -2.98
Hfo_wOH + Fe+2 + 3H2O = Hfo_wOFeOH + 2H3O+
log_k -11.55
###############################################
# ANIONS #
###############################################
#
# Anions from table 10.6
#
# Phosphate
Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4H2O
log_k 31.29
Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3H2O
log_k 25.39
Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2H2O
log_k 17.72
#
# Anions from table 10.7
#
# Sulfate
Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2H2O
log_k 7.78
Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
log_k 0.79
#
# Derived constants table 10.10
#
Hfo_wOH + F- + H3O+ = Hfo_wF + 2H2O
log_k 8.7
Hfo_wOH + F- = Hfo_wOHF-
log_k 1.6
#
# 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 + H3O+ = Hfo_wCO3- + 2H2O
# log_k 12.56
#
# Hfo_wOH + CO3-2 + 2 H3O+= Hfo_wHCO3 + 3 H2O
# log_k 20.62
# 9/19/96
# Added analytical expression for H2S, NH3, KSO4.
# Added species CaHSO4+.
# Added delta H for Goethite.
#
# Begin Isotope definitions
#
###############################################################################################
SOLUTION_MASTER_SPECIES
###############################################################################################
D D2O 0 D 2
D(1) D2O 0 D
D(0) HD 0 D
T HTO 0 T 3
T(1) HTO 0 T
T(0) HT 0 T
[18O] H2[18O] 0 [18O] 18
[18O](-2) H2[18O] 0 [18O] 18
[18O](0) O[18O] 0 [18O] 18
[13C] [13C]O2 0 [13C] 13
[13C](4) [13C]O2 0 [13C]
[13C](-4) [13C]H4 0 [13C]
[14C] [14C]O2 0 [14C] 14
[14C](4) [14C]O2 0 [14C]
[14C](-4) [14C]H4 0 [14C]
[34S] [34S]O4-2 0 [34S] 33.967
[34S](6) [34S]O4-2 0 [34S]
[34S](-2) H[34S]- 0 [34S]
[15N] [15N]O3- 0 [15N] 15.00010897312
[15N](5) [15N]O3- 0 [15N]
[15N](3) [15N]O2- 0 [15N]
[15N](0) N[15N] 0 [15N]
[15N](-3) [15N]H4+ 0 [15N]
###############################################################################################
ISOTOPES
###############################################################################################
H
-isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997)
-isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000
H(0)
-isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997)
-isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000
# 1 THO in 10^18 H2O
# -isotope T pCi/L 3.125e-18 #
#1e-18/3.2 = T/mol H2O
C
-isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
# Chang and Li, 1990, Chinese Science Bulletin
-isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
# Chang and Li, 1990, Chinese Science Bulletin
-isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
-isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
-isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
# 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000)
-isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
C(4)
-isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
# Chang and Li, 1990, Chinese Science Bulletin
-isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
# 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000)
# 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000)
C(-4)
-isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
-isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
# 14C calculation
#
# lambda = ln(2)/(5730 yrs * 3.15576e7 sec/yr)
# mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23
# mole C/g C NBS Oxalic Acid with 13C = -19.3: 0.08325783313
# mole 14C/mol Modern Carbon mol/g carbon/ (mole C/g C) = 1.175887709e-12
#
O
-isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
-isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
O(0)
-isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
S
# Coplen and others, 2002
-isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite
-isotope [34S](6) permil 0.04416264 # VCDT
-isotope [34S](-2) permil 0.04416264 # VCDT
S(6)
-isotope [34S](6) permil 0.04416264 # VCDT
S(-2)
-isotope [34S](-2) permil 0.04416264 # VCDT
N
# Coplen and others, 2002
-isotope [15N] permil 0.003676867 # Air
-isotope [15N](5) permil 0.003676867 # Air
-isotope [15N](3) permil 0.003676867 # Air
-isotope [15N](0) permil 0.003676867 # Air
-isotope [15N](-3) permil 0.003676867 # Air
N(5)
-isotope [15N](5) permil 0.003676867 # Air
N(3)
-isotope [15N](3) permil 0.003676867 # Air
N(0)
-isotope [15N](0) permil 0.003676867 # Air
N(-3)
-isotope [15N](-3) permil 0.003676867 # Air
###############################################################################################
ISOTOPE_RATIOS
###############################################################################################
#
# Total aqueous ratios
#
R(D) D
R(T) T
R(18O) [18O]
R(13C) [13C]
R(14C) [14C]
R(15N) [15N]
R(34S) [34S]
# H2O(l) ratios
R(D)_H2O(l) D
R(T)_H2O(l) T
R(18O)_H2O(l) [18O]
# OH- ratios
R(D)_OH- D
R(T)_OH- T
R(18O)_OH- [18O]
# H3O+ ratios
R(D)_H3O+ D
R(T)_H3O+ T
R(18O)_H3O+ [18O]
# O2(aq) ratios
R(18O)_O2(aq) [18O]
# H2(aq) ratios
R(D)_H2(aq) D
R(T)_H2(aq) T
# CO2(aq) ratios
R(13C)_CO2(aq) [13C]
R(14C)_CO2(aq) [14C]
R(18O)_CO2(aq) [18O]
# HCO3- ratios
R(D)_HCO3- D
R(T)_HCO3- T
R(18O)_HCO3- [18O]
R(13C)_HCO3- [13C]
R(14C)_HCO3- [14C]
# CO3-2 ratios
R(18O)_CO3-2 [18O]
R(13C)_CO3-2 [13C]
R(14C)_CO3-2 [14C]
# CH4(aq) ratios
R(D)_CH4(aq) D
R(T)_CH4(aq) T
R(13C)_CH4(aq) [13C]
R(14C)_CH4(aq) [14C]
# SO4-2 ratios
R(34S)_SO4-2 [34S]
# HSO4- ratios
R(D)_HSO4- D
R(T)_HSO4- T
R(34S)_HSO4- [34S]
# S-2 ratios
R(34S)_S-2 [34S]
# HS- ratios
R(D)_HS- D
R(T)_HS- T
R(34S)_HS- [34S]
# H2S ratios
R(D)_H2S(aq) D
R(T)_H2S(aq) T
R(34S)_H2S(aq) [34S]
# NO3- ratios
R(15N)_NO3- [15N]
# NO2- ratios
R(15N)_NO2- [15N]
# N2(aq) ratios
R(15N)_N2(aq) [15N]
# NH3(aq) ratios
R(D)_NH3(aq) D
R(T)_NH3(aq) T
R(15N)_NH3(aq) [15N]
# NH4+ ratios
R(D)_NH4+ D
R(T)_NH4+ T
R(15N)_NH4+ [15N]
#
# Ratios for minerals and gases
#
# H2O(g) ratios
R(D)_H2O(g) D
R(T)_H2O(g) T
R(18O)_H2O(g) [18O]
# O2(g) ratios
R(18O)_O2(g) [18O]
# H2(g) ratios
R(D)_H2(g) D
R(T)_H2(g) T
# CO2(g) ratios
R(18O)_CO2(g) [18O]
R(13C)_CO2(g) [13C]
R(14C)_CO2(g) [14C]
# Calcite ratios
R(18O)_Calcite [18O]
R(13C)_Calcite [13C]
R(14C)_Calcite [14C]
# Pyrite ratios
R(34S)_Pyrite [34S]
# CH4(g) ratios
R(D)_CH4(g) D
R(T)_CH4(g) T
R(13C)_CH4(g) [13C]
R(14C)_CH4(g) [14C]
# H2S(g) ratios
R(D)_H2S(g) D
R(T)_H2S(g) T
R(34S)_H2S(g) [34S]
# Gypsum ratios
R(34S)_Gypsum [34S]
# Anhydrite ratios
R(34S)_Anhydrite [34S]
# N2(g) ratios
R(15N)_N2(g) [15N]
# NH3(g) ratios
R(D)_NH3(g) D
R(T)_NH3(g) T
R(15N)_NH3(g) [15N]
ISOTOPE_ALPHAS
# OH-
Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l)
Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l)
Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l)
# H3O+
Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l)
Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l)
Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l)
# O2(aq)
Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l)
# H2(aq)
Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l)
Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l)
# CO2(aq)
Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l)
Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g)
Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g)
# HCO3-
Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l)
Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l)
Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l)
Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq)
Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq)
Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g)
Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g)
# CO3-2
Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l)
Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq)
Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq)
Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g)
Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g)
# CH4(aq)
Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l)
Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l)
Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq)
Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq)
# HSO4-
Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l)
Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l)
Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2
# S-2
Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS-
# HS-
Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l)
Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l)
Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2
# H2S
Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l)
Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l)
Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS-
# NO2-
Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3-
# N2(aq)
Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
# NH3(aq)
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
# NH4+
Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)
Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l)
Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq)
# H2O(g)
Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l)
Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l)
Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l)
# O2(g)
Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #?
# H2(g)
Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #?
Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #?
# CO2(g)
Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l)
Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq)
Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq)
# Calcite
Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l)
Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq)
Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g)
Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq)
Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g)
# Pyrite
Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS-
# CH4(g)
Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l)
Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l)
Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #?
Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #?
# H2S(g)
Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq)
Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq)
Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq)
# Gypsum
Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2
# Anhydrite
Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2
# N2(g)
Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq)
# NH3(g)
Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l)
#Alpha_T_NH3(g)/H2O(l) Log_alpha_T_NH3(g)/H2O(l)
Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq)
NAMED_EXPRESSIONS
#
# OH- fractionation factors
#
Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -741.9
# 13.5 C
-ln_alpha1000 -741.9 # Heinzinger and Weston, J Phys Chem, 1964, p. 2179-2183
# Modified August 22, 2008
Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(13.5C)) = -1483.8
# 13.5 C
-add_logk Log_alpha_D_OH-/H2O(l) 2 # Craig, J Geol, 1954, p 133.
# Modified August 22, 2008
Log_alpha_18O_OH-/H2O(l) #
# 25 C
-ln_alpha1000 -39.221 # Green and Taube, J Phys Chem, 1963, v 67, p. 1565-1566.
# 15 C
# -ln_alpha1000 -44.017 # Green and Taube, J Phys Chem, 1963, v 67, p. 1565-1566.
# Modified August 22, 2008
#
# H3O+ fractionation factors
#
Log_alpha_D_H3O+/H2O(l) #
# 13.5 C
-ln_alpha1000 -364.6431 # Heinzinger and Weston, J Phys Chem, 1964, p. 744-751.
# Modified August 22, 2008
Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(13.5C)) = -799.286
# 13.5 C
-add_logk Log_alpha_D_H3O+/H2O(l) 2 # Craig, J Geol, 1954, p 133.
# Modified August 22, 2008
Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9
# 25 C
-ln_alpha1000 22.86 # Thorton, 1962 Am Chem Soc J, 1962, v 84, p. 2474-2475.
# Checked August 22, 2008
#
# O2(aq) fractionation factors
#
Log_alpha_18O_O2(aq)/H2O(l)
-ln_alpha1000 0 # Unknown
#
# H2(aq) fractionation factors
#
Log_alpha_D_H2(aq)/H2O(l) # 1000ln(alpha(25C)) = ???
-add_logk Log_alpha_D_H2(g)/H2(aq) -1
-add_logk Log_alpha_D_H2(g)/H2O(l) 1
# Added August 22, 2008
Log_alpha_T_H2(aq)/H2O(l)
-add_logk Log_alpha_T_H2(g)/H2(aq) -1
-add_logk Log_alpha_T_H2(g)/H2O(l) 1
# Added August 22, 2008
#
# CO2(aq) fractionation factors
#
Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2
# 0-100 C
-ln_alpha1000 -21.9285 0.0 19.43596e3 0.0 -0.181115e6
Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84
# Deines and others (1974)
-ln_alpha1000 -0.91 0.0 0.0 0.0 .0063e6
Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2
#
# HCO3- fractionation factors
#
Log_alpha_18O_HCO3-/H2O(l)
-ln_alpha1000 0.0 #?
Log_alpha_D_HCO3-/H2O(l)
-ln_alpha1000 0.0
Log_alpha_T_HCO3-/H2O(l)
-ln_alpha1000 0.0
Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82
# Deines and others (1974)
-ln_alpha1000 -4.54 0.0 0.0 0.0 1.099e6
Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7
# 0-100 C
# -ln_alpha1000 -3.63 0.0 0.0 0.0 1.0927e6
-add_logk Log_alpha_13C_HCO3-/CO2(g) 1
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1
Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82
# Deines and others (1974)
-add_logk Log_alpha_13C_HCO3-/CO2(g) 2
Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3
# 0-100 C
# -ln_alpha1000 -7.26 0.0 0.0 0.0 2.1854e6
-add_logk Log_alpha_14C_HCO3-/CO2(g) 1
-add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1
#
# CO3-2 fractionation factors
#
Log_alpha_18O_CO3-2/H2O(l)
-ln_alpha1000 0.0
Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C))
# Deines and others (1974)
-ln_alpha1000 -3.4 0.0 0.0 0.0 0.870e6
Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C))
# 0-100 C
# -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6
-add_logk Log_alpha_13C_CO3-2/CO2(g) 1
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1
Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C))
# Deines and others (1974)
-add_logk Log_alpha_13C_CO3-2/CO2(g) 2
Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C))
#
# -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6
-add_logk Log_alpha_14C_CO3-2/CO2(g) 1
-add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1
#
# CH4(aq) fractionation factors
#
Log_alpha_D_CH4(aq)/H2O(l)
-ln_alpha1000 0
Log_alpha_T_CH4(aq)/H2O(l)
-ln_alpha1000 0
Log_alpha_13C_CH4(aq)/CO2(aq)
-ln_alpha1000 0
Log_alpha_14C_CH4(aq)/CO2(aq)
-ln_alpha1000 0
#
# HSO4- fractionation factors
#
Log_alpha_D_HSO4-/H2O(l)
-ln_alpha1000 0
Log_alpha_T_HSO4-/H2O(l)
-ln_alpha1000 0
Log_alpha_34S_HSO4-/SO4-2
-ln_alpha1000 0.0
#
# S-2 fractionation factors
#
Log_alpha_34S_S-2/HS-
-ln_alpha1000 0.0
#
# HS- fractionation factors
#
Log_alpha_D_HS-/H2O(l)
-ln_alpha1000 0
Log_alpha_T_HS-/H2O(l)
-ln_alpha1000 0
Log_alpha_34S_HS-/SO4-2
-ln_alpha1000 0.0
#
# H2S fractionation factors
#
Log_alpha_D_H2S(aq)/H2O(l)
-ln_alpha1000 0
Log_alpha_T_H2S(aq)/H2O(l)
-ln_alpha1000 0
Log_alpha_34S_H2S(aq)/HS-
-ln_alpha1000 0.0
#
# NO2- fractionation factors
#
Log_alpha_15N_NO2-/NO3-
-ln_alpha1000 0.0
#
# N2(aq) fractionation factors
#
Log_alpha_15N_N2(aq)/NO3-
-ln_alpha1000 0.0
#
# NH3(aq) fractionation factors
#
Log_alpha_D_NH3(aq)/H2O(l)
-ln_alpha1000 0
Log_alpha_T_NH3(aq)/H2O(l)
-ln_alpha1000 0
Log_alpha_15N_NH3(aq)/NO3-
-ln_alpha1000 0
#
# NH4+ fractionation factors
#
Log_alpha_D_NH4+/H2O(l)
-ln_alpha1000 0
Log_alpha_T_NH4+/H2O(l)
-ln_alpha1000 0
Log_alpha_15N_NH4+/NH3(aq)
-ln_alpha1000 0
#
# H2O(g) fractionation factors
#
Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4
# 0-100 C
-ln_alpha1000 -52.612 0.0 76.248e3 0.0 -24.844e6
# Friedman and O'Neil: Majzoub, 1971, J Chim Phys, v 65, p. 563-568.
# Checked August 22, 2008
Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7
# 0-100 C
-add_logk Log_alpha_D_H2O(g)/H2O(l) 2 # Craig, J Geol, 1954, p 133.
# Modified August 22, 2008
Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3
# 0-100 C
-ln_alpha1000 2.0667 0.0 0.4156e3 0.0 -1.137e6
# Friedman and O'Neil: Majzoub, 1971, J Chim Phys, v 65, p. 563-568.
# Checked August 22, 2008
#
# O2(g) fractionaton factors
#
Log_alpha_18O_O2(g)/H2O(l) # Unknown
-ln_alpha1000 0.0
Log_alpha_18O_O2(g)/O2(aq) # 1000ln(alpha(25C)) = 0.6
# 0.85 - 0.01TC 1-23C = 3.5815 - .01TK
-ln_alpha1000 3.5815 -.01 0 0 0 # Kroopnick and Craig, 1972, Science, v. 175, p. 54-55.
# Added August 22, 2008
#
# H2(g) fractionaton factors
#
Log_alpha_D_H2O(g)/H2(g) # 1000ln(alpha(25C)) = 266.
-ln_alpha1000 -303.9 0.0 467.6e3 0.0 0.0
# Friedman and O'Neil: Seuss, 1949, Zeitschrift Naturforschung
# Friedman and O'Neil: Battinga, 1969, Geochim Cosmochim Acta, v 33, p. 49-64.
# Added August 22, 2008
Log_alpha_T_H2O(g)/H2(g) # 1000ln(alpha(25C)) = 532.
-add_logk Log_alpha_D_H2O(g)/H2(g) 2 # Craig, J Geol, 1954, p 133.
# Added August 22, 2008
Log_alpha_D_H2(g)/H2(aq) # 1000ln(alpha(25C)) = 0
-ln_alpha1000 0 # Assumed August 22, 2008
Log_alpha_T_H2(g)/H2(aq) # 1000ln(alpha(25C)) = 0
-add_logk Log_alpha_T_H2(g)/H2(aq) 2 # Craig, J Geol, 1954, p 133.
# Added August 22, 2008
Log_alpha_D_H2(g)/H2O(l) #
-add_logk Log_alpha_D_H2O(g)/H2(g) -1
-add_logk Log_alpha_D_H2O(g)/H2O(l) 1
# Added August 22, 2008
Log_alpha_T_H2(g)/H2O(l)
-add_logk Log_alpha_T_H2O(g)/H2(g) -1
-add_logk Log_alpha_T_H2O(g)/H2O(l) 1
# Added August 22, 2008
#
# CO2(g) fractionaton factors
#
Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151
# 0-100 C
-ln_alpha1000 -19.97 0.0 17.9942e3 0.0 -0.0206e6
# Battinga, written commun. 1973, cited in Friedman and O'Neil
Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84
# 0-100 C
-ln_alpha1000 0.91 0.0 0.0 0.0 -0.0063e6
Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7
# 0-100 C
-ln_alpha1000 1.82 0.0 0.0 0.0 -0.0126e6
#
# CO2-Calcite fractionation factors
#
#Log_alpha_18O_CO2(aq)/Calcite # 1000ln(alpha(25C)) = 13.6
# # 0-100 C
# -ln_alpha1000 -4.7383 0.0 12.05276e3 0.0 -1.963915e6
Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38
# O'Neil, Clayton and Mayeda (1969)
-ln_alpha1000 -2.89 0 0 0 2.78e6
Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C))
# Deines and others (1974)
-ln_alpha1000 -3.63 0.0 0.0 0.0 1.194e6
Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C))
# Deines and others (1974)
-add_logk Log_alpha_13C_Calcite/CO2(g) 1
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1
Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C))
-add_logk Log_alpha_13C_Calcite/CO2(g) 2
Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C))
# Deines and others (1974)
-add_logk Log_alpha_14C_Calcite/CO2(g) 1
-add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1
#
# Pyrite fractionation factors
#
Log_alpha_34S_Pyrite/HS-
-ln_alpha1000 0
#
# CH4(g) fractionation factors
#
Log_alpha_D_CH4(g)/H2O(l) #?
-ln_alpha1000 0.0
Log_alpha_T_CH4(g)/H2O(l) #?
-ln_alpha1000 0.0
Log_alpha_13C_CH4(g)/CO2(aq) #?
-ln_alpha1000 0.0
Log_alpha_14C_CH4(g)/CO2(aq) #?
-ln_alpha1000 0.0
#
# H2S(g) fractionation factors
#
Log_alpha_D_H2S(g)/H2S(aq)
-ln_alpha1000 0
Log_alpha_T_H2S(g)/H2S(aq)
-ln_alpha1000 0
Log_alpha_34S_H2S(g)/H2S(aq)
-ln_alpha1000 0
#
# Gypsum fractionation factors
#
Log_alpha_34S_Gypsum/SO4-2
-ln_alpha1000 0
#
# Anhydrite fractionation factors
#
Log_alpha_34S_Anhydrite/SO4-2
-ln_alpha1000 0
#
# N2(g) fractionation factors
#
Log_alpha_15N_N2(g)/N2(aq)
-ln_alpha1000 0
#
# NH3(g) fractionation factors
#
Log_alpha_D_NH3(g)/H2O(l) #?
-ln_alpha1000 0
Log_alpha_T_NH3(g)/H2O(l) #?
-ln_alpha1000 0
Log_alpha_15N_NH3(g)/NH3(aq)
-ln_alpha1000 0
###############################################################################################
CALCULATE_VALUES
###############################################################################################
#
# Ratios
#
R(D)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = TOT("D")
40 total_H = TOT("H")
50 ratio = total_D/total_H
100 save ratio
-end
R(T) ??
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = TOT("T")
40 total_water = MOL("H2O")
50 ratio = total_T/total_water
100 save ratio
-end
R(18O)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 total_18O = TOT("[18O]")
40 total_16O = TOT("O")
50 ratio = total_18O/total_16O
100 save ratio
-end
R(13C)
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 100
30 total_13C = TOT("[13C]")
40 total_12C = TOT("C")
50 ratio = total_13C/total_12C
100 save ratio
-end
R(14C)
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 100
30 total_14C = TOT("[14C]")
40 total_C = TOT("C")
50 ratio = total_14C/total_C
100 save ratio
-end
R(15N)
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = TOT("[15N]")
40 total_14N = TOT("N")
50 ratio = total_15N/total_14N
100 save ratio
-end
R(34S)
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 100
30 total_34S = TOT("[34S]")
40 total_32S = TOT("S")
50 ratio = total_34S/total_32S
100 save ratio
-end
#
# H2O(l) ratios
#
R(D)_H2O(l)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{H,D,T}2{O,[18O]}","D")
40 total_H = sum_species("{H,D,T}2{O,[18O]}","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_H2O(l)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("{H,D,T}2{O,[18O]}","T")
40 total_H = sum_species("{H,D,T}2{O,[18O]}","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(18O)_H2O(l)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 total_18O = sum_species("{H,D,T}2[18O]","[18O]")
40 total_16O = sum_species("{H,D,T}2O","O")
50 if (total_16O <= 0) THEN GOTO 100
60 ratio = total_18O/total_16O
100 save ratio
-end
#
# OH- ratios
#
R(D)_OH-
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("*{O,[18O]}D*","D")
40 total_H = sum_species("*{O,[18O]}H*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_OH-
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("*{O,[18O]}T*","T")
40 total_H = sum_species("*{O,[18O]}H*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(18O)_OH-
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 total_18O = sum_species("*[18O]{H,D,T}*","[18O]")
40 total_16O = sum_species("*O{H,D,T}*","O")
50 ratio = total_18O/total_16O
100 save ratio
-end
#
# H3O+ ratios
#
R(D)_H3O+
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{H,D,T}3{O,[18O]}+","D")
40 total_H = sum_species("{H,D,T}3{O,[18O]}+","H")
50 ratio = total_D/total_H
100 save ratio
-end
R(T)_H3O+
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("{H,D,T}3{O,[18O]}+","T")
40 total_H = sum_species("{H,D,T}3{O,[18O]}+","H")
50 ratio = total_T/total_H
100 save ratio
-end
R(18O)_H3O+
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 total_18O = sum_species("{H,D,T}3{O,[18O]}+","[18O]")
40 total_16O = sum_species("{H,D,T}3{O,[18O]}+","O")
50 ratio = total_18O/total_16O
100 save ratio
-end
#
# O2(aq) ratios
#
R(18O)_O2(aq)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 total_18O = sum_species("{O,[18O]}2","[18O]")
40 total_O = sum_species("{O,[18O]}2","O")
50 if (total_O <= 0) THEN GOTO 100
60 ratio = total_18O/total_O
100 save ratio
-end
#
# H2(aq) ratios
#
R(D)_H2(aq)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{H,D,T}2","D")
40 total_H = sum_species("{H,D,T}2","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_H2(aq)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("{H,D,T}2","T")
40 total_H = sum_species("{H,D,T}2","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
#
# CO2(aq) ratios
#
R(13C)_CO2(aq)
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 100
30 total_13C = sum_species("[13C]{O,[18O]}2","[13C]")
40 total_12C = sum_species("C{O,[18O]}2","C")
50 if (total_12C <= 0) THEN GOTO 100
60 ratio = total_13C/total_12C
100 save ratio
-end
R(14C)_CO2(aq)
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 100
30 total_14C = sum_species("[14C]{O,[18O]}2","[14C]")
40 total_12C = sum_species("C{O,[18O]}2","C")
50 if (total_12C <= 0) THEN GOTO 100
60 ratio = total_14C/total_12C
100 save ratio
-end
R(18O)_CO2(aq)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 if (TOT("C") <= 0) THEN GOTO 100
40 total_18O = sum_species("{C,[13C],[14C]}{O,[18O]}2","[18O]")
50 total_16O = sum_species("{C,[13C],[14C]}{O,[18O]}2","O")
60 if (total_16O <= 0) THEN GOTO 100
70 ratio = total_18O/total_16O
100 save ratio
-end
#
# HCO3- ratios
#
R(D)_HCO3-
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 if (TOT("C") <= 0) THEN GOTO 100
40 total_D = sum_species("*D{C,[13C],[14C]}{O,[18O]}3*","D")
50 total_H = sum_species("*H{C,[13C],[14C]}{O,[18O]}3*","H")
60 if (total_H <= 0) THEN GOTO 100
70 ratio = total_D/total_H
100 save ratio
-end
R(T)_HCO3-
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 if (TOT("C") <= 0) THEN GOTO 100
40 total_T = sum_species("*T{C,[13C],[14C]}{O,[18O]}3*","T")
50 total_H = sum_species("*H{C,[13C],[14C]}{O,[18O]}3*","H")
60 if (total_H <= 0) THEN GOTO 100
70 ratio = total_T/total_H
100 save ratio
-end
R(18O)_HCO3-
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 if (TOT("C") <= 0) THEN GOTO 100
40 total_18O = sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","[18O]")
50 total_16O = sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","O")
60 if (total_16O <= 0) THEN GOTO 100
70 ratio = total_18O/total_16O
100 save ratio
-end
R(13C)_HCO3-
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 100
30 total_13C = sum_species("*{H,D,T}[13C]{O,[18O]}3*","[13C]")
40 total_12C = sum_species("*{H,D,T}C{O,[18O]}3*","C")
50 if (total_12C <= 0) THEN GOTO 100
60 ratio = total_13C/total_12C
100 save ratio
-end
R(14C)_HCO3-
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 100
30 total_14C = sum_species("*{H,D,T}[14C]{O,[18O]}3*","[14C]")
40 total_12C = sum_species("*{H,D,T}C{O,[18O]}3*","C")
50 if (total_12C <= 0) THEN GOTO 100
60 ratio = total_14C/total_12C
100 save ratio
-end
#
# CO3-2 ratios
#
R(18O)_CO3-2
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 100
30 if (TOT("C") <= 0) THEN GOTO 100
40 total_18O = sum_species("*{C,[13C],[14C]}{O,[18O]}3*","[18O]") - sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","[18O]")
50 total_16O = sum_species("*{C,[13C],[14C]}{O,[18O]}3*","O") - sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","O")
60 if (total_16O <= 0) THEN GOTO 100
70 ratio = total_18O/total_16O
100 save ratio
-end
R(13C)_CO3-2
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 100
30 total_13C = sum_species("*[13C]{O,[18O]}3*","[13C]") - sum_species("*{H,D,T}[13C]{O,[18O]}3*","[13C]")
40 total_12C = sum_species("*C{O,[18O]}3*","C") - sum_species("*{H,D,T}C{O,[18O]}3*","C")
50 if (total_12C <= 0) THEN GOTO 100
60 ratio = total_13C/total_12C
100 save ratio
-end
R(14C)_CO3-2
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 100
30 total_14C = sum_species("*[14C]{O,[18O]}3*","[14C]") - sum_species("*{H,D,T}[14C]{O,[18O]}3*","[14C]")
40 total_12C = sum_species("*C{O,[18O]}3*","C") - sum_species("*{H,D,T}C{O,[18O]}3*","C")
50 if (total_12C <= 0) THEN GOTO 100
60 ratio = total_14C/total_12C
100 save ratio
-end
#
# CH4(aq) ratios
#
R(D)_CH4(aq)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{C,[13C],[14C]}{H,D,T}4","D")
40 total_H = sum_species("{C,[13C],[14C]}{H,D,T}4","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_CH4(aq)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("{C,[13C],[14C]}{H,D,T}4","T")
40 total_H = sum_species("{C,[13C],[14C]}{H,D,T}4","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(13C)_CH4(aq)
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 100
30 total_13C = sum_species("[13C]{H,D,T}4","[13C]")
40 total_C = sum_species("C{H,D,T}4","C")
50 if (total_C <= 0) THEN GOTO 100
60 ratio = total_13C/total_C
100 save ratio
-end
R(14C)_CH4(aq)
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 100
30 total_14C = sum_species("[14C]{H,D,T}4","[14C]")
40 total_C = sum_species("C{H,D,T}4","C")
50 if (total_C <= 0) THEN GOTO 100
60 ratio = total_14C/total_C
100 save ratio
-end
#
# SO4-2 ratios
#
R(34S)_SO4-2
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 100
30 total_34S = sum_species("*[34S]O4*","[34S]") - sum_species("*{H,D,T}[34S]O4*","[34S]")
40 total_S = sum_species("*SO4*","S") - sum_species("*{H,D,T}SO4*","S")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
100 save ratio
-end
#
# HSO4- ratios
#
R(D)_HSO4-
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("*D{S,[34S]}O4*","D")
40 total_H = sum_species("*H{S,[34S]}O4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_HSO4-
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("*T{S,[34S]}O4*","T")
40 total_H = sum_species("*H{S,[34S]}O4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(34S)_HSO4-
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 100
30 total_34S = sum_species("*{H,D,T}[34S]O4*","[34S]")
40 total_S = sum_species("*{H,D,T}SO4*","S")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
100 save ratio
-end
#
# S-2 ratios
#
R(34S)_S-2
-start
10 ratio = -9999.999
20 if (TOT("[34S](-2)") <= 0) THEN GOTO 100
30 total_34S = MOL("[34S]-2")
40 total_S = MOL("S-2")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
100 save ratio
-end
#
# HS- ratios
#
R(D)_HS-
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("*D{S,[34S]}*","D") - sum_species("*D{S,[34S]}O4*","D")
40 total_H = sum_species("*H{S,[34S]}*","H") - sum_species("*H{S,[34S]}O4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_HS-
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("*T{S,[34S]}*","T") - sum_species("*T{S,[34S]}O4*","T")
40 total_H = sum_species("*H{S,[34S]}*","H") - sum_species("*H{S,[34S]}O4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(34S)_HS-
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 100
30 total_34S = sum_species("*{H,D,T}[34S]*","[34S]") - sum_species("*{H,D,T}[34S]O4*","[34S]")
40 total_S = sum_species("*{H,D,T}S*","S") - sum_species("*{H,D,T}SO4*","S")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
100 save ratio
-end
#
# H2S ratios
#
R(D)_H2S(aq)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("*{H,D,T}2{S,[34S]}*","D") - sum_species("*{H,D,T}2{S,[34S]}O4*","D")
40 total_S = sum_species("*{H,D,T}2{S,[34S]}*","H") - sum_species("*{H,D,T}2{S,[34]}SO4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_H2S(aq)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("{H,D,T}2{S,[34S]}","T")
40 total_H = sum_species("{H,D,T}2{S,[34S]}","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(34S)_H2S(aq)
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 100
30 total_34S = sum_species("{H,D,T}2[34S]","[34S]")
40 total_S = sum_species("{H,D,T}2S","S")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
100 save ratio
-end
#
# NO3- ratios
#
R(15N)_NO3-
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = TOT("[15N](5)")
40 total_N = TOT("N(5)")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
100 save ratio
-end
#
# NO2- ratios
#
R(15N)_NO2-
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = TOT("[15N](3)")
40 total_N = TOT("N(3)")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
100 save ratio
-end
#
# N2(aq) ratios
#
R(15N)_N2(aq)
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = TOT("[15N](0)")
40 total_N = TOT("N(0)")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
100 save ratio
-end
#
# NH3(aq) ratios
#
R(D)_NH3(aq)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{[15N],N}{H,D,T}3","D")
40 total_H = sum_species("{[15N],N}{H,D,T}3","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_NH3(aq)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("{[15N],N}{H,D,T}3","T")
40 total_H = sum_species("{[15N],N}{H,D,T}3","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(15N)_NH3(aq)
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = sum_species("[15N]{H,D,T}3","[15N]")
40 total_N = sum_species("N{H,D,T}3","N")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
100 save ratio
-end
#
# NH4+ ratios
#
R(D)_NH4+
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D")
40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
R(T)_NH4+
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 100
30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T")
40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_T/total_H
100 save ratio
-end
R(15N)_NH4+
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]")
40 total_N = sum_species("*N{H,D,T}4*","N")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
100 save ratio
-end
#
# Ratios for minerals and gases
#
#
# H2O(g) ratios
#
R(D)_H2O(g)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000
40 total_D = SUM_GAS("{H,D,T}2{O,[18O]}", "D")
50 total_H = SUM_GAS("{H,D,T}2{O,[18O]}", "H")
60 if (total_h <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-end
R(T)_H2O(g)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000
40 total_T = SUM_GAS("{H,D,T}2{O,[18O]}", "T")
50 total_H = SUM_GAS("{H,D,T}2{O,[18O]}", "H")
60 if (total_h <= 0) THEN GOTO 1000
70 ratio = total_T/total_H
1000 save ratio
-end
R(18O)_H2O(g)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000
40 total_18O = SUM_GAS("{H,D,T}2[18O]", "[18O]")
50 total_O = SUM_GAS("{H,D,T}2O", "O")
60 if (total_O <= 0) THEN GOTO 1000
70 ratio = total_18O/total_O
1000 save ratio
-end
#
# O2(g) ratios
#
R(18O)_O2(g)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("O2(g)") <= 0) THEN GOTO 1000
40 total_18O = SUM_GAS("{O,[18O]}2", "[18O]")
50 total_O = SUM_GAS("{O,[18O]}2", "O")
60 if (total_O <= 0) THEN GOTO 1000
70 ratio = total_18O/total_O
1000 save ratio
-end
#
# H2(g) ratios
#
R(D)_H2(g)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("H2(g)") <= 0) THEN GOTO 1000
40 total_D = SUM_GAS("{H,D,T}2", "D")
50 total_H = SUM_GAS("{H,D,T}2", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-end
R(T)_H2(g)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("H2(g)") <= 0) THEN GOTO 1000
40 total_T = SUM_GAS("{H,D,T}2", "T")
50 total_H = SUM_GAS("{H,D,T}2", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_T/total_H
1000 save ratio
-end
#
# CO2(g) ratios
#
R(18O)_CO2(g)
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 total_18O = SUM_GAS("{C,[13C],[14C]}{O,[18O]}2", "[18O]")
50 total_O = SUM_GAS("{C,[13C],[14C]}{O,[18O]}2", "O")
60 if (total_O <= 0) THEN GOTO 1000
70 ratio = total_18O/total_O
1000 save ratio
-end
R(13C)_CO2(g)
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000
50 total_13C = SUM_GAS("[13C]{O,[18O]}2", "[13C]")
60 total_C = SUM_GAS("C{O,[18O]}2", "C")
70 if (total_C <= 0) THEN GOTO 1000
80 ratio = total_13C/total_C
1000 save ratio
-end
R(14C)_CO2(g)
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("[14C]O2(g)") <= 0) THEN GOTO 1000
50 total_14C = SUM_GAS("[14C]{O,[18O]}2", "[14C]")
60 total_C = SUM_GAS("C{O,[18O]}2", "C")
70 if (total_C <= 0) THEN GOTO 1000
80 ratio = total_14C/total_C
1000 save ratio
-end
#
# Calcite ratios
#
R(18O)_Calcite
-start
10 ratio = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 total_18O = SUM_S_S("Calcite", "[18O]")
50 total_O = SUM_S_S("Calcite", "O")
60 if (total_O <= 0) THEN GOTO 1000
70 ratio = total_18O/total_O
1000 save ratio
-end
R(13C)_Calcite
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 total_13C = SUM_S_S("Calcite", "[13C]")
50 total_C = SUM_S_S("Calcite", "C")
60 if (total_C <= 0) THEN GOTO 1000
70 ratio = total_13C/total_C
1000 save ratio
-end
R(14C)_Calcite
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 total_14C = SUM_S_S("Calcite", "[14C]")
50 total_C = SUM_S_S("Calcite", "C")
60 if (total_C <= 0) THEN GOTO 1000
70 ratio = total_14C/total_C
1000 save ratio
-end
#
# Pyrite ratios
#
R(34S)_Pyrite
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (S_S("Pyrite") <= 0) THEN GOTO 1000
40 total_34S = SUM_S_S("Pyrite", "[34S]")
50 total_S = SUM_S_S("Pyrite", "S")
60 if (total_S <= 0) THEN GOTO 1000
70 ratio = total_34S/total_S
1000 save ratio
-end
#
# CH4(g) ratios
#
R(D)_CH4(g)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 total_D = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "D")
50 total_H = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-end
R(T)_CH4(g)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 total_T = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "T")
50 total_H = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_T/total_H
1000 save ratio
-end
R(13C)_CH4(g)
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 total_13C = SUM_GAS("[13C]{H,D,T}4", "[13C]")
50 total_C = SUM_GAS("C{H,D,T}4", "C")
60 if (total_C <= 0) THEN GOTO 1000
70 ratio = total_13C/total_C
1000 save ratio
-end
R(14C)_CH4(g)
-start
10 ratio = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 total_14C = SUM_GAS("[14C]{H,D,T}4", "[14C]")
50 total_C = SUM_GAS("C{H,D,T}4", "C")
60 if (total_C <= 0) THEN GOTO 1000
70 ratio = total_14C/total_C
1000 save ratio
-end
#
# H2S(g) ratios
#
R(D)_H2S(g)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000
40 total_D = SUM_GAS("{H,D,T}2{S,[34S]}", "D")
50 total_H = SUM_GAS("{H,D,T}2{S,[34S]}", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-end
R(T)_H2S(g)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000
40 total_T = SUM_GAS("{H,D,T}2{S,[34S]}", "T")
50 total_H = SUM_GAS("{H,D,T}2{S,[34S]}", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_T/total_H
1000 save ratio
-end
R(34S)_H2S(g)
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000
40 total_34S = SUM_GAS("{H,D,T}2[34S]", "[34S]")
50 total_S = SUM_GAS("{H,D,T}2S", "S")
60 if (total_S <= 0) THEN GOTO 1000
70 ratio = total_34S/total_S
1000 save ratio
-end
#
# Gypsum ratios
#
R(34S)_Gypsum
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (S_S("Gypsum") <= 0) THEN GOTO 1000
40 total_34S = SUM_S_S("Gypsum", "[34S]")
50 total_S = SUM_S_S("Gypsum", "S")
60 if (total_S <= 0) THEN GOTO 1000
70 ratio = total_34S/total_S
1000 save ratio
-end
#
# Anhydrite ratios
#
R(34S)_Anhydrite
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (S_S("Anhydrite") <= 0) THEN GOTO 1000
40 total_34S = SUM_S_S("Anhydrite", "[34S]")
50 total_S = SUM_S_S("Anhydrite", "S")
60 if (total_S <= 0) THEN GOTO 1000
70 ratio = total_34S/total_S
1000 save ratio
-end
#
# N2(g) ratios
#
R(15N)_N2(g)
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (GAS("N2(g)") <= 0) THEN GOTO 1000
40 total_15N = SUM_GAS("{[15N],N}2", "[15N]")
50 total_N = SUM_GAS("{[15N],N}2", "N")
60 if (total_N <= 0) THEN GOTO 1000
70 ratio = total_15N/total_N
1000 save ratio
-end
#
# NH3(g) ratios
#
R(D)_NH3(g)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000
40 total_D = SUM_GAS("{[15N],N}{H,D,T}3", "D")
50 total_H = SUM_GAS("{[15N],N}{H,D,T}3", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-end
R(T)_NH3(g)
-start
10 ratio = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000
40 total_T = SUM_GAS("{[15N],N}{H,D,T}3", "T")
50 total_H = SUM_GAS("{[15N],N}{H,D,T}3", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_T/total_H
1000 save ratio
-end
R(15N)_NH3(g)
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000
40 total_15N = SUM_GAS("[15N]{H,D,T}3", "[15N]")
50 total_N = SUM_GAS("N{H,D,T}3", "N")
60 if (total_N <= 0) THEN GOTO 1000
70 ratio = total_15N/total_N
1000 save ratio
-end
###############################################################################################
CALCULATE_VALUES
###############################################################################################
#
# Alphas
#
#
# H2O(l) ratios
#
#
# OH- ratios
#
Alpha_D_OH-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 r1 = CALC_VALUE("R(D)_OH-")
40 r2 = CALC_VALUE("R(D)_H2O(l)")
50 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_OH-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 r1 = CALC_VALUE("R(T)_OH-")
40 r2 = CALC_VALUE("R(T)_H2O(l)")
50 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_OH-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 r1 = CALC_VALUE("R(18O)_OH-")
40 r2 = CALC_VALUE("R(18O)_H2O(l)")
50 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# H3O+ ratios
#
Alpha_D_H3O+/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 r1 = CALC_VALUE("R(D)_H3O+")
40 r2 = CALC_VALUE("R(D)_H2O(l)")
50 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H3O+/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 r1 = CALC_VALUE("R(T)_H3O+")
40 r2 = CALC_VALUE("R(T)_H2O(l)")
50 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_H3O+/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 r1 = CALC_VALUE("R(18O)_H3O+")
40 r2 = CALC_VALUE("R(18O)_H2O(l)")
50 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# O2(aq) ratios
#
Alpha_18O_O2(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(18O)_O2(aq)")
60 r2 = CALC_VALUE("R(18O)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# H2(aq) ratios
#
Alpha_D_H2(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_H2(aq)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_H2(aq)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# CO2(aq) ratios
#
Alpha_18O_CO2(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_CO2(aq)")
50 r2 = CALC_VALUE("R(18O)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CO2(aq)/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_CO2(aq)")
50 r2 = CALC_VALUE("R(13C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CO2(aq)/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_CO2(aq)")
50 r2 = CALC_VALUE("R(14C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# HCO3- ratios
#
Alpha_D_HCO3-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(D)_HCO3-")
50 r2 = CALC_VALUE("R(D)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_HCO3-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(T)_HCO3-")
50 r2 = CALC_VALUE("R(T)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_HCO3-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_HCO3-")
50 r2 = CALC_VALUE("R(18O)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_HCO3-/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_HCO3-")
50 r2 = CALC_VALUE("R(18O)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_HCO3-/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_HCO3-")
50 r2 = CALC_VALUE("R(13C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_HCO3-/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_HCO3-")
50 r2 = CALC_VALUE("R(13C)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_HCO3-/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_HCO3-")
50 r2 = CALC_VALUE("R(14C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_HCO3-/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_HCO3-")
50 r2 = CALC_VALUE("R(14C)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# CO3-2 ratios
#
Alpha_18O_CO3-2/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_CO3-2")
50 r2 = CALC_VALUE("R(18O)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_CO3-2/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_CO3-2")
50 r2 = CALC_VALUE("R(18O)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CO3-2/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_CO3-2")
50 r2 = CALC_VALUE("R(13C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CO3-2/CO2(aq) #?
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_CO3-2")
50 r2 = CALC_VALUE("R(13C)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CO3-2/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_CO3-2")
50 r2 = CALC_VALUE("R(14C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CO3-2/CO2(aq) #?
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_CO3-2")
50 r2 = CALC_VALUE("R(14C)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# CH4(aq) ratios
#
Alpha_D_CH4(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_CH4(aq)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_CH4(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_CH4(aq)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CH4(aq)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(13C)_CH4(aq)")
60 r2 = CALC_VALUE("R(13C)_CO2(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CH4(aq)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (TOT("C") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(14C)_CH4(aq)")
60 r2 = CALC_VALUE("R(14C)_CO2(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# HSO4-2 ratios
#
Alpha_D_HSO4-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_HSO4-")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_HSO4-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_HSO4-")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_34S_HSO4-/SO4-2
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_HSO4-")
60 r2 = CALC_VALUE("R(34S)_SO4-2")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# S-2 ratios
#
Alpha_34S_S-2/HS-
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_S-2")
60 r2 = CALC_VALUE("R(34S)_HS-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# HS- ratios
#
Alpha_D_HS-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_HS-")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_HS-/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_HS-")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_34S_HS-/SO4-2
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
40 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_HS-")
60 r2 = CALC_VALUE("R(34S)_SO4-2")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# H2S ratios
#
Alpha_D_H2S(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_H2S(aq)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_D_H2S(aq)/HS-
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_H2S(aq)")
60 r2 = CALC_VALUE("R(D)_HS-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2S(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_H2S(aq)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2S(aq)/HS-
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_H2S(aq)")
60 r2 = CALC_VALUE("R(T)_HS-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_34S_H2S(aq)/HS-
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_H2S(aq)")
60 r2 = CALC_VALUE("R(34S)_HS-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# NO3- ratios
#
Alpha_15N_NO2-/NO3-
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(5)") <= 0) THEN GOTO 1000
40 if (TOT("N(3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_NO2-")
60 r2 = CALC_VALUE("R(15N)_NO3-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# N2(aq) ratios
#
Alpha_15N_N2(aq)/NO3-
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(5)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_N2(aq)")
60 r2 = CALC_VALUE("R(15N)_NO3-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# NH3(aq) ratios
#
Alpha_D_NH3(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_NH3(aq)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_NH3(aq)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_NH3(aq)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_15N_NH3(aq)/NO3-
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_NH3(aq)")
60 r2 = CALC_VALUE("R(15)_NO3-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# NH4+ ratios
#
Alpha_D_NH4+/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_NH4+")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_NH4+/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_NH4+")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_15N_NH4+/NO3-
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(5)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_NH4+")
60 r2 = CALC_VALUE("R(15N)_NO3-")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_15N_NH4+/NH3(aq)
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(5)") <= 0) THEN GOTO 1000
40 if (TOT("N(-3)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_NH4+")
60 r2 = CALC_VALUE("R(15N)_NH3(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# Ratios for minerals and gases
#
#
# H2O(g) ratios
#
Alpha_D_H2O(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(D)_H2O(g)")
50 r2 = CALC_VALUE("R(D)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2O(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(T)_H2O(g)")
50 r2 = CALC_VALUE("R(T)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_H2O(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_H2O(g)")
50 r2 = CALC_VALUE("R(18O)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# O2(g) ratios
#
Alpha_18O_O2(aq)/O2(g)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("O2(g)") <= 0) THEN GOTO 1000
40 if (GAS("O[18O](g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(18O)_O2(aq)")
60 r2 = CALC_VALUE("R(18O)_O2(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_O2(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("O2(g)") <= 0) THEN GOTO 1000
40 if (GAS("O[18O](g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(18O)_O2(g)")
60 r2 = CALC_VALUE("R(18O)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# H2(g) ratios
#
Alpha_D_H2(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("H2(g)") <= 0) THEN GOTO 1000
40 if (GAS("HD(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_H2(g)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("H2(g)") <= 0) THEN GOTO 1000
40 if (GAS("HT(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_H2(g)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_D_H2(aq)/H2(g)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("H2(g)") <= 0) THEN GOTO 1000
40 if (GAS("HD(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_H2(aq)")
60 r2 = CALC_VALUE("R(D)_H2(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2(aq)/H2(g)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("H2(g)") <= 0) THEN GOTO 1000
40 if (GAS("HT(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_H2(aq)")
60 r2 = CALC_VALUE("R(T)_H2(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# CO2(g) ratios
#
Alpha_18O_CO2(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("CO[18O](g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(18O)_CO2(g)")
60 r2 = CALC_VALUE("R(18O)_H2O(l)")
70 if (r1 <= 0) THEN GOTO 1000
80 if (r2 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_CO2(g)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("CO[18O](g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(18O)_CO2(g)")
60 r2 = CALC_VALUE("R(18O)_CO2(aq)")
70 if (r1 <= 0) THEN GOTO 1000
80 if (r2 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CO2(g)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(13C)_CO2(g)")
60 r2 = CALC_VALUE("R(13C)_CO2(aq)")
70 if (r1 <= 0) THEN GOTO 1000
80 if (r2 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CO2(g)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("[134]O2(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(14C)_CO2(g)")
60 r2 = CALC_VALUE("R(14C)_CO2(aq)")
70 if (r1 <= 0) THEN GOTO 1000
80 if (r2 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# Calcite ratios
#
Alpha_18O_Calcite/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_Calcite")
50 r2 = CALC_VALUE("R(18O)_H2O(l)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_Calcite/CO3-2
-start
10 alpha = -9999.999
20 if (TOT("[18O]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(18O)_Calcite")
50 r2 = CALC_VALUE("R(18O)_CO3-2")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_Calcite/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
35 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_Calcite")
50 r2 = CALC_VALUE("R(13C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_Calcite/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_Calcite")
50 r2 = CALC_VALUE("R(13C)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_Calcite/CO3-2
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(13C)_Calcite")
50 r2 = CALC_VALUE("R(13C)_CO3-2")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_Calcite/CO2(g)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
35 if (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_Calcite")
50 r2 = CALC_VALUE("R(14C)_CO2(g)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_Calcite/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_Calcite")
50 r2 = CALC_VALUE("R(14C)_CO2(aq)")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_Calcite/CO3-2
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (S_S("Calcite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(14C)_Calcite")
50 r2 = CALC_VALUE("R(14C)_CO3-2")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# Pyrite ratios
#
Alpha_34S_Pyrite/HS-
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (S_S("Pyrite") <= 0) THEN GOTO 1000
40 r1 = CALC_VALUE("R(34S)_Pyrite")
50 r2 = CALC_VALUE("R(34S)_HS-")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# CH4(g) ratios
#
Alpha_D_CH4(aq)/CH4(g)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("CH3D(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_CH4(aq)")
60 r2 = CALC_VALUE("R(D)_CH4(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_D_CH4(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("CH3D(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_CH4(g)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_CH4(aq)/CH4(g)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("CH3T(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_CH4(aq)")
60 r2 = CALC_VALUE("R(T)_CH4(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_CH4(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("CH3T(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_CH4(g)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CH4(g)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("[13C]H4(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(13C)_CH4(g)")
60 r2 = CALC_VALUE("R(13C)_CO2(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_13C_CH4(aq)/CH4(g)
-start
10 alpha = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("[13C]H4(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(13C)_CH4(aq)")
60 r2 = CALC_VALUE("R(13C)_CH4(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CH4(g)/CO2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("[14C]H4(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(14C)_CH4(g)")
60 r2 = CALC_VALUE("R(14C)_CO2(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_14C_CH4(aq)/CH4(g)
-start
10 alpha = -9999.999
20 if (TOT("[14C]") <= 0) THEN GOTO 1000
30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000
40 if (GAS("[14C]H4(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(14C)_CH4(aq)")
60 r2 = CALC_VALUE("R(14C)_CH4(g)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# H2S(g) ratios
#
Alpha_D_H2S(g)/H2S(aq)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_H2S(g)")
60 r2 = CALC_VALUE("R(D)_H2S(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_H2S(g)/H2S(aq)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("S(-2)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_H2S(g)")
60 r2 = CALC_VALUE("R(T)_H2S(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_34S_H2S(g)/H2S(aq)
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_H2S(g)")
60 r2 = CALC_VALUE("R(34S)_H2S(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# Gypsum ratios
#
Alpha_34S_Gypsum/SO4-2
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
40 if (S_S("Gypsum") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_Gypsum")
60 r2 = CALC_VALUE("R(34S)_SO4-2")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# Anhydrite ratios
#
Alpha_34S_Anhydrite/SO4-2
-start
10 alpha = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 1000
30 if (TOT("S(6)") <= 0) THEN GOTO 1000
40 if (S_S("Anhydrite") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(34S)_Anhydrite")
60 r2 = CALC_VALUE("R(34S)_SO4-2")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# N2(g) ratios
#
Alpha_15N_N2(g)/N2(aq)
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(0)") <= 0) THEN GOTO 1000
40 if (GAS("N2(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_N2(g)")
60 r2 = CALC_VALUE("R(15N)_N2(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# NH3(g) ratios
#
Alpha_D_NH3(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
40 if (GAS("NH3(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(D)_NH3(g)")
60 r2 = CALC_VALUE("R(D)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_T_NH3(g)/H2O(l)
-start
10 alpha = -9999.999
20 if (TOT("T") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
40 if (GAS("NH3(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(T)_NH3(g)")
60 r2 = CALC_VALUE("R(T)_H2O(l)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_15N_NH3(g)/NH3(aq)
-start
10 alpha = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 1000
30 if (TOT("N(-3)") <= 0) THEN GOTO 1000
40 if (GAS("NH3(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(15N)_NH3(g)")
60 r2 = CALC_VALUE("R(15N)_NH3(aq)")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
###############################################################################################
SOLUTION_SPECIES
###############################################################################################
D2O = D2O
-activity_water
log_k 0
HTO = HTO
-activity_water
log_k 0
H2[18O] = H2[18O]
-activity_water
log_k 0
CO2 = CO2
log_k 0
[13C]O2 = [13C]O2
log_k 0
[14C]O2 = [14C]O2
log_k 0
[34S]O4-2 = [34S]O4-2
log_k 0.0
-gamma 5.0000 -0.0400
[15N]O3- = [15N]O3-
log_k 0.0
-gamma 3.0000 0.0000
#
# H2O reactions
# last update July 31, 2006
# checked September 19, 2006
#
0.5H2O + 0.5D2O = HDO
log_k 0.301029995663 # log10(2)
-activity_water
HDO + HTO = DTO + H2O
-mole_balance DTO
log_k -0.301029995663 # log10(1/2)
-activity_water
2HTO = T2O + H2O
-mole_balance T2O
log_k -0.6020599913279623960 # log10(1/4)
-activity_water
H2[18O] + HDO = HD[18O] + H2O
-mole_balance HD[18O]
log_k 0.0
-activity_water
H2[18O] + HTO = HT[18O] + H2O
-mole_balance HT[18O]
log_k 0.0
-activity_water
DTO + H2[18O] = DT[18O] + H2O
-mole_balance DT[18O]
log_k 0.0
-activity_water
D2O + H2[18O] = D2[18O] + H2O
-mole_balance D2[18O]
log_k 0.0
-activity_water
H2[18O] + T2O = T2[18O] + H2O
-mole_balance T2[18O]
log_k 0.0
-activity_water
#
# OH- reactions
# last update July 31, 2006
# checked September 19, 2006
#
OH- + HDO = OD- + H2O
-mole_balance OD
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_D_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
OH- + HTO = OT- + H2O
-mole_balance OT
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_T_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
OH- + H2[18O] = [18O]H- + H2O
-mole_balance [18O]H
-add_logk Log_alpha_18O_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
[18O]H- + OD- = [18O]D- + OH-
-mole_balance [18O]D
log_k 0.0
-gamma 3.5000 0.0000
[18O]H- + OT- = [18O]T- + OH-
-mole_balance [18O]T
log_k 0.0
-gamma 3.5000 0.0000
#
# H3O+ reactions
# last update July 31, 2006
# checked September 19, 2006
#
H3O+ + HDO = H2DO+ + H2O
-mole_balance H2DO
log_k 0.176091259055 # log10(1.5)
-add_logk Log_alpha_D_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
2H2DO+ = HD2O+ + H3O+
-mole_balance HD2O
log_k -0.477121254719662 # log10(1/3)
-gamma 9.0000 0.0000
H2DO+ + HD2O+ = D3O+ + H3O+
-mole_balance D3O
log_k -0.954242509439324 # log10(1/9)
-gamma 9.0000 0.0000
H3O+ + HTO = H2TO+ + H2O
-mole_balance H2TO
log_k 0.176091259055 # log10(1.5)
-add_logk Log_alpha_T_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
2H2TO+ = HT2O+ + H3O+
-mole_balance HT2O
log_k -0.477121254719662 # log10(1/3)
-gamma 9.0000 0.0000
H2TO+ + HT2O+ = T3O+ + H3O+
-mole_balance T3O
log_k -0.954242509439324 # log10(1/9)
-gamma 9.0000 0.0000
H2TO+ + H2DO+ = HDTO+ + H3O+
-mole_balance HDTO
log_k -0.477121254719662 # log10(1/3)
-gamma 9.0000 0.0000
H2TO+ + HD2O+ = D2TO+ + H3O+
-mole_balance D2TO
log_k -0.477121254719662 # log10(1/3)
-gamma 9.0000 0.0000
H2DO+ + HT2O+ = DT2O+ + H3O+
-mole_balance DT2O
log_k -0.477121254719662 # log10(1/3)
-gamma 9.0000 0.0000
H3O+ + H2[18O] = H3[18O]+ + H2O
-mole_balance H3[18O]
-add_logk Log_alpha_18O_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
H3[18O]+ + H2DO+ = H2D[18O]+ + H3O+
-mole_balance H2D[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + HD2O+ = HD2[18O]+ + H3O+
-mole_balance HD2[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + D3O+ = D3[18O]+ + H3O+
-mole_balance D3[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + H2TO+ = H2T[18O]+ + H3O+
-mole_balance H2T[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + HT2O+ = HT2[18O]+ + H3O+
-mole_balance HT2[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + T3O+ = T3[18O]+ + H3O+
-mole_balance T3[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + HDTO+ = HDT[18O]+ + H3O+
-mole_balance HDT[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + D2TO+ = D2T[18O]+ + H3O+
-mole_balance D2T[18O]
log_k 0.0
-gamma 9.0000 0.0000
H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+
-mole_balance DT2[18O]
log_k 0.0
-gamma 9.0000 0.0000
#
# O2 reactions
# last update July 31, 2006
# checked September 19, 2006
#
O2 + H2[18O] = O[18O] + H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_18O_O2(aq)/H2O(l) 1.0
-mole_balance O(0)[18O](0)
2O[18O] = [18O]2 + O2
log_k -0.602059991327962396 # -log10(4)
-mole_balance [18O](0)2
#
# H2 reactions
# last update July 31, 2006
# checked September 19, 2006
#
H2 + HDO = HD + H2O
-mole_balance H(0)D(0)
-add_logk Log_alpha_D_H2(aq)/H2O(l) 1.0
2HD = D2 + H2
-mole_balance D(0)2
log_k -0.602059991327962396 # -log10(4)
H2 + HTO = HT + H2O
-mole_balance H(0)T(0)
-add_logk Log_alpha_T_H2(aq)/H2O(l) 1.0
2HT = T2 + H2
-mole_balance T(0)2
log_k -0.602059991327962396 # -log10(4)
HT + HD = DT + H2
-mole_balance D(0)T(0)
log_k -0.301029995663 # -log10(2)
#
# CO2 reactions
# last update July 31, 2006
# Checked September 19, 2006
#
CO2 + H2[18O] = CO[18O] + H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1.0
2CO[18O] = C[18O]2 + CO2
log_k -0.6020599913279623960 # log10(1/4)
[13C]O2 + CO[18O] = [13C]O[18O] + CO2
log_k 0
[13C]O2 + C[18O]2 = [13C][18O]2 + CO2
log_k 0
[14C]O2 + CO[18O] = [14C]O[18O] + CO2
log_k 0
[14C]O2 + C[18O]2 = [14C][18O]2 + CO2
log_k 0
#
# HCO3- reactions
# last update July 31, 2006
# Checked September 19, 2006
#
HCO3- + H2[18O] = HCO2[18O]- + H2O
-add_logk Log_alpha_18O_HCO3-/H2O(l) 1.0
HCO2[18O]- = HCO[18O]O-
HCO2[18O]- = HC[18O]O2-
2HCO2[18O]- = HCO[18O]2- + HCO3-
HCO[18O]2- = HC[18O]O[18O]-
HCO[18O]2- = HC[18O]2O-
3HCO2[18O]- = HC[18O]3- + 2HCO3-
HDO + HCO3- = DCO3- + H2O
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
DCO3- + HCO2[18O]- = DCO2[18O]- + HCO3-
DCO3- + HCO[18O]O- = DCO[18O]O- + HCO3-
DCO3- + HC[18O]O2- = DC[18O]O2- + HCO3-
DCO3- + HCO[18O]2- = DCO[18O]2- + HCO3-
DCO3- + HC[18O]O[18O]- = DC[18O]O[18O]- + HCO3-
DCO3- + HC[18O]2O- = DC[18O]2O- + HCO3-
DCO3- + HC[18O]3- = DC[18O]3- + HCO3-
HTO + HCO3- = TCO3- + H2O
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_T_HCO3-/H2O(l) 1.0
TCO3- + HCO2[18O]- = TCO2[18O]- + HCO3-
TCO3- + HCO[18O]O- = TCO[18O]O- + HCO3-
TCO3- + HC[18O]O2- = TC[18O]O2- + HCO3-
TCO3- + HCO[18O]2- = TCO[18O]2- + HCO3-
TCO3- + HC[18O]O[18O]- = TC[18O]O[18O]- + HCO3-
TCO3- + HC[18O]2O- = TC[18O]2O- + HCO3-
TCO3- + HC[18O]3- = TC[18O]3- + HCO3-
HCO3- + [13C]O2 = H[13C]O3- + CO2
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
H[13C]O3- + HCO2[18O]- = H[13C]O2[18O]- + HCO3-
H[13C]O3- + HCO[18O]O- = H[13C]O[18O]O- + HCO3-
H[13C]O3- + HC[18O]O2- = H[13C][18O]O2- + HCO3-
H[13C]O3- + HCO[18O]2- = H[13C]O[18O]2- + HCO3-
H[13C]O3- + HC[18O]O[18O]- = H[13C][18O]O[18O]- + HCO3-
H[13C]O3- + HC[18O]2O- = H[13C][18O]2O- + HCO3-
H[13C]O3- + HC[18O]3- = H[13C][18O]3- + HCO3-
DCO3- + H[13C]O3- = D[13C]O3- + HCO3-
H[13C]O3- + DCO2[18O]- = D[13C]O2[18O]- + HCO3-
H[13C]O3- + DCO[18O]O- = D[13C]O[18O]O- + HCO3-
H[13C]O3- + DC[18O]O2- = D[13C][18O]O2- + HCO3-
H[13C]O3- + DCO[18O]2- = D[13C]O[18O]2- + HCO3-
H[13C]O3- + DC[18O]O[18O]- = D[13C][18O]O[18O]- + HCO3-
H[13C]O3- + DC[18O]2O- = D[13C][18O]2O- + HCO3-
H[13C]O3- + DC[18O]3- = D[13C][18O]3- + HCO3-
TCO3- + H[13C]O3- = T[13C]O3- + HCO3-
H[13C]O3- + TCO2[18O]- = T[13C]O2[18O]- + HCO3-
H[13C]O3- + TCO[18O]O- = T[13C]O[18O]O- + HCO3-
H[13C]O3- + TC[18O]O2- = T[13C][18O]O2- + HCO3-
H[13C]O3- + TCO[18O]2- = T[13C]O[18O]2- + HCO3-
H[13C]O3- + TC[18O]O[18O]- = T[13C][18O]O[18O]- + HCO3-
H[13C]O3- + TC[18O]2O- = T[13C][18O]2O- + HCO3-
H[13C]O3- + TC[18O]3- = T[13C][18O]3- + HCO3-
HCO3- + [14C]O2 = H[14C]O3- + CO2
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
H[14C]O3- + HCO2[18O]- = H[14C]O2[18O]- + HCO3-
H[14C]O3- + HCO[18O]O- = H[14C]O[18O]O- + HCO3-
H[14C]O3- + HC[18O]O2- = H[14C][18O]O2- + HCO3-
H[14C]O3- + HCO[18O]2- = H[14C]O[18O]2- + HCO3-
H[14C]O3- + HC[18O]O[18O]- = H[14C][18O]O[18O]- + HCO3-
H[14C]O3- + HC[18O]2O- = H[14C][18O]2O- + HCO3-
H[14C]O3- + HC[18O]3- = H[14C][18O]3- + HCO3-
DCO3- + H[14C]O3- = D[14C]O3- + HCO3-
H[14C]O3- + DCO2[18O]- = D[14C]O2[18O]- + HCO3-
H[14C]O3- + DCO[18O]O- = D[14C]O[18O]O- + HCO3-
H[14C]O3- + DC[18O]O2- = D[14C][18O]O2- + HCO3-
H[14C]O3- + DCO[18O]2- = D[14C]O[18O]2- + HCO3-
H[14C]O3- + DC[18O]O[18O]- = D[14C][18O]O[18O]- + HCO3-
H[14C]O3- + DC[18O]2O- = D[14C][18O]2O- + HCO3-
H[14C]O3- + DC[18O]3- = D[14C][18O]3- + HCO3-
TCO3- + H[14C]O3- = T[14C]O3- + HCO3-
H[14C]O3- + TCO2[18O]- = T[14C]O2[18O]- + HCO3-
H[14C]O3- + TCO[18O]O- = T[14C]O[18O]O- + HCO3-
H[14C]O3- + TC[18O]O2- = T[14C][18O]O2- + HCO3-
H[14C]O3- + TCO[18O]2- = T[14C]O[18O]2- + HCO3-
H[14C]O3- + TC[18O]O[18O]- = T[14C][18O]O[18O]- + HCO3-
H[14C]O3- + TC[18O]2O- = T[14C][18O]2O- + HCO3-
H[14C]O3- + TC[18O]3- = T[14C][18O]3- + HCO3-
#
# CO3-2 reactions
# last update July 31, 2006
# Checked September 19, 2006
#
CO3-2 + H2[18O] = CO2[18O]-2 + H2O
log_k 0.477121254719 # log10(3)
-add_logk Log_alpha_18O_CO3-2/H2O(l) 1.0
2CO2[18O]-2 = CO[18O]2-2 + CO3-2
log_k -0.477121254719 # -log10(3)
CO2[18O]-2 + CO[18O]2-2 = C[18O]3-2 + CO3-2
log_k -0.954242509439324 # log10(1/9)
CO3-2 + [13C]O2 = [13C]O3-2 + CO2
-add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0
[13C]O3-2 + CO2[18O]-2 = [13C]O2[18O]-2 + CO3-2
log_k 0.0
[13C]O3-2 + CO[18O]2-2 = [13C]O[18O]2-2 + CO3-2
log_k 0.0
[13C]O3-2 + C[18O]3-2 = [13C][18O]3-2 + CO3-2
log_k 0.0
CO3-2 + [14C]O2 = [14C]O3-2 + CO2
-add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0
[14C]O3-2 + CO2[18O]-2 = [14C]O2[18O]-2 + CO3-2
log_k 0.0
[14C]O3-2 + CO[18O]2-2 = [14C]O[18O]2-2 + CO3-2
log_k 0.0
[14C]O3-2 + C[18O]3-2 = [14C][18O]3-2 + CO3-2
log_k 0.0
#
# CH4 reactions
# Updated September 19, 2006
# Checked September 19, 2006
#
CH4 + HDO = CH3D + H2O
log_k 0.301029995663981198 # log10(2)
-add_logk Log_alpha_D_CH4(aq)/H2O(l) 1.0
2CH3D = CH2D2 + CH4
log_k -0.42596873227228 # log10(3/8)
3CH3D = CHD3 + 2CH4
log_k -1.20411998265 # log10(1/16)
4CH3D = CD4 + 3CH4
log_k -2.408239965311 # log10(1/256)
CH4 + HTO = CH3T + H2O
log_k 0.301029995663981198 # log10(2)
-add_logk Log_alpha_T_CH4(aq)/H2O(l) 1.0
2CH3T = CH2T2 + CH4
log_k -0.42596873227228 # log10(3/8)
3CH3T = CHT3 + 2CH4
log_k -1.20411998265 # log10(1/16)
4CH3T = CT4 + 3CH4
log_k -2.408239965311 # log10(1/256)
#
# Added mixed DT C methane species May 19, 2006
#
CH3T + CHD3 = CD3T + CH4
log_k -0.602059991327962396 # -log10(4)
CH2T2 + CH2D2 = CD2T2 + CH4
log_k -0.7781512503836 # -log10(6)
CHT3 + CH3D = CDT3 + CH4
log_k -0.602059991327962396 # -log10(4)
[13C]O2 + CH4 = [13C]H4 + CO2
-add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1.0
[13C]H4 + CH3D = [13C]H3D + CH4
[13C]H4 + CH2D2 = [13C]H2D2 + CH4
[13C]H4 + CHD3 = [13C]HD3 + CH4
[13C]H4 + CD4 = [13C]D4 + CH4
[13C]H4 + CH3T = [13C]H3T + CH4
[13C]H4 + CH2T2 = [13C]H2T2 + CH4
[13C]H4 + CHT3 = [13C]HT3 + CH4
[13C]H4 + CT4 = [13C]T4 + CH4
[13C]H4 + CD3T = [13C]D3T + CH4
[13C]H4 + CD2T2 = [13C]D2T2 + CH4
[13C]H4 + CDT3 = [13C]DT3 + CH4
[14C]O2 + CH4 = [14C]H4 + CO2
-add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1.0
#
# Added mixed DT 14C methane species May 19, 2006
#
[14C]H4 + CH3D = [14C]H3D + CH4
[14C]H4 + CH2D2 = [14C]H2D2 + CH4
[14C]H4 + CHD3 = [14C]HD3 + CH4
[14C]H4 + CD4 = [14C]D4 + CH4
[14C]H4 + CH3T = [14C]H3T + CH4
[14C]H4 + CH2T2 = [14C]H2T2 + CH4
[14C]H4 + CHT3 = [14C]HT3 + CH4
[14C]H4 + CT4 = [14C]T4 + CH4
[14C]H4 + CD3T = [14C]D3T + CH4
[14C]H4 + CD2T2 = [14C]D2T2 + CH4
[14C]H4 + CDT3 = [14C]DT3 + CH4
#
# HSO4- reactions
# Updated September 28, 2006
# Checked September 28, 2006
#
HSO4- + HDO = DSO4- + H2O
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_D_HSO4-/H2O(l) 1.0
-mole_balance DS(6)O4-
HSO4- + HTO = TSO4- + H2O
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_T_HSO4-/H2O(l) 1.0
-mole_balance TS(6)O4-
[34S]O4-2 + HSO4- = H[34S]O4- + SO4-2
-add_logk Log_alpha_34S_HSO4-/SO4-2 1.0
-mole_balance H[34S](6)O4-
H[34S]O4- + DSO4- = D[34S]O4- + HSO4-
-mole_balance D[34S](6)O4
H[34S]O4- + TSO4- = T[34S]O4- + HSO4-
-mole_balance T[34S](6)O4-
#
# S-2 reactions
#
S-2 + H[34S]- = [34S]-2 + HS-
-add_logk Log_alpha_34S_S-2/HS- 1.0
-mole_balance [34S](-2)
-gamma 5.0000 0.0000
#
# HS- reactions
#
HS- + HDO = DS- + H2O
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_D_HS-/H2O(l) 1.0
-mole_balance DS(-2)
-gamma 3.5000 0.0000
HS- + HTO = TS- + H2O
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_T_HS-/H2O(l) 1.0
-mole_balance TS(-2)
-gamma 3.5000 0.0000
HS- + [34S]O4-2 = H[34S]- + SO4-2
-add_logk Log_alpha_34S_HS-/SO4-2 1.0
-mole_balance H[34S](-2)
-gamma 3.5000 0.0000
H[34S]- + DS- = D[34S]- + HS-
-gamma 3.5000 0.0000
-mole_balance D[34S](-2)
H[34S]- + TS- = T[34S]- + HS-
-gamma 3.5000 0.0000
-mole_balance T[34S](-2)
#
# H2S reactions
#
H2S + HDO = HDS + H2O
-add_logk Log_alpha_D_H2S(aq)/H2O(l) 1.0
-mole_balance HDS(-2)
2HDS = D2S + H2S
log_k -0.602059991327962396 # -log10(4)
-mole_balance D2S(-2)
H2S + HTO = HTS + H2O
-add_logk Log_alpha_T_H2S(aq)/H2O(l) 1.0
-mole_balance HTS(-2)
2HTS = T2S + H2S
log_k -0.602059991327962396 # -log10(4)
-mole_balance T2S(-2)
HDS + HTS = DTS + H2S
log_k -0.301029995663 # log10(1/2)
-mole_balance DTS(-2)
H[34S]- + H2S = H2[34S] + HS-
-add_logk Log_alpha_34S_H2S(aq)/HS- 1.0
-mole_balance H2[34S](-2)
H2[34S] + HDS = HD[34S] + H2S
-mole_balance HD[34S](-2)
H2[34S] + D2S = D2[34S] + H2S
-mole_balance D2[34S](-2)
H2[34S] + HTS = HT[34S] + H2S
-mole_balance HT[34S](-2)
H2[34S] + T2S = T2[34S] + H2S
-mole_balance T2[34S](-2)
H2[34S] + DTS = DT[34S] + H2S
-mole_balance DT[34S](-2)
#
# NO2- reactions
# Updated March 20, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
[15N]O3- + NO2- = [15N]O2- + NO3-
-add_logk Log_alpha_15N_NO2-/NO3- 1.0
-gamma 3.0000 0.0000
#
# N2 reactions
#
N2 + [15N]O3- = N[15N] + NO3-
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_15N_N2(aq)/NO3- 1.0
-mole_balance [15N](0)N(0)
2N[15N] = [15N]2 + N2
log_k -0.602059991327962396 # -log10(4)
-mole_balance [15N](0)2
#
# NH3 reactions
#
HDO + NH3 = NH2D + H2O
log_k 0.176091259055 # log10(1.5)
-add_logk Log_alpha_D_NH3(aq)/H2O(l) 1.0
2NH2D = NHD2 + NH3
log_k -0.477121254719 # -log10(3)
3NH2D = ND3 + 2NH3
-logk -1.431363764158 # log10(1/27)
HTO + NH3 = NH2T + H2O
log_k 0.176091259055 # log10(1.5)
-add_logk Log_alpha_T_NH3(aq)/H2O(l) 1.0
2NH2T = NHT2 + NH3
log_k -0.477121254719662 # log10(1/3)
3NH2T = NT3 + 2NH3
-logk -1.431363764158 # log10(1/27)
NHD2 + NH2T = ND2T + NH3
log_k -0.477121254719 # -log10(3)
NH2D + NHT2 = NDT2 + NH3
log_k -0.477121254719 # -log10(3)
# Checked September 19, 2006
NH3 + [15N]O3- = [15N]H3 + NO3-
-add_logk Log_alpha_15N_NH3(aq)/NO3- 1.0
-mole_balance [15N](-3)H3
[15N]H3 + NH2D = [15N]H2D + NH3
[15N]H3 + NHD2 = [15N]HD2 + NH3
[15N]H3 + ND3 = [15N]D3 + NH3
[15N]H3 + NH2T = [15N]H2T + NH3
[15N]H3 + NHT2 = [15N]HT2 + NH3
[15N]H3 + NT3 = [15N]T3 + NH3
[15N]H3 + ND2T = [15N]D2T + NH3
[15N]H3 + NDT2 = [15N]DT2 + NH3
#
# NH4+ reactions
# Updated September 19, 2006
# Checked September 19, 2006
#
HDO + NH4+ = NH3D+ + H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_D_NH4+/H2O(l) 1.0
-mole_balance N(-3)H3D
-gamma 2.5000 0.0000
2NH3D+ = NH2D2+ + NH4+
log_k -0.42596873227228 # log10(3/8)
-mole_balance N(-3)H2D2
-gamma 2.5000 0.0000
3NH3D+ = NHD3+ + 2NH4+
log_k -1.20411998265 # log10(1/16)
-mole_balance N(-3)HD3
-gamma 2.5000 0.0000
4NH3D+ = ND4+ + 3NH4+
log_k -2.408239965311 # log10(1/256)
-mole_balance N(-3)D4
-gamma 2.5000 0.0000
HTO + NH4+ = NH3T+ + H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_T_NH4+/H2O(l) 1.0
-mole_balance N(-3)H3T
-gamma 2.5000 0.0000
2NH3T+ = NH2T2+ + NH4+
log_k -0.42596873227228 # log10(3/8)
-mole_balance N(-3)H2T2
-gamma 2.5000 0.0000
3NH3T+ = NHT3+ + 2NH4+
log_k -1.20411998265 # log10(1/16)
-mole_balance N(-3)HT3
-gamma 2.5000 0.0000
4NH3T+ = NT4+ + 3NH4+
log_k -2.408239965311 # log10(1/256)
-mole_balance N(-3)T4
-gamma 2.5000 0.0000
#
# Updated September 19, 2006
# Checked September 19, 2006
#
NHD3+ + NH3T+ = ND3T+ + NH4+
log_k -0.602059991327962396 # -log10(4)
-mole_balance N(-3)D3T
-gamma 2.5000 0.0000
NH2D2+ + NH2T2+ = ND2T2+ + NH4+
log_k -0.7781512503836 # -log10(6)
-mole_balance N(-3)D2T2
-gamma 2.5000 0.0000
NH3D+ + NHT3+ = NDT3+ + NH4+
log_k -0.602059991327962396 # -log10(4)
-mole_balance N(-3)DT3
-gamma 2.5000 0.0000
[15N]H3 + NH4+ = [15N]H4+ + NH3
-add_logk Log_alpha_15N_NH4+/NH3(aq) 1.0
-mole_balance [15N](-3)H4
-gamma 2.5000 0.0000
[15N]H4+ + NH3D+ = [15N]H3D+ + NH4+
-mole_balance [15N](-3)H3D
-gamma 2.5000 0.0000
[15N]H4+ + NH2D2+ = [15N]H2D2+ + NH4+
-mole_balance [15N](-3)H2D2
-gamma 2.5000 0.0000
[15N]H4+ + NHD3+ = [15N]HD3+ + NH4+
-mole_balance [15N](-3)HD3
-gamma 2.5000 0.0000
[15N]H4+ + ND4+ = [15N]D4+ + NH4+
-mole_balance [15N](-3)D4+
-gamma 2.5000 0.0000
[15N]H4+ + NH3T+ = [15N]H3T+ + NH4+
-mole_balance [15N](-3)H3T
-gamma 2.5000 0.0000
[15N]H4+ + NH2T2+ = [15N]H2T2+ + NH4+
-mole_balance [15N](-3)H2T2
-gamma 2.5000 0.0000
[15N]H4+ + NHT3+ = [15N]HT3+ + NH4+
-mole_balance [15N](-3)HT3
-gamma 2.5000 0.0000
[15N]H4+ + NT4+ = [15N]T4+ + NH4+
-mole_balance [15N](-3)T4+
-gamma 2.5000 0.0000
[15N]H4+ + ND3T+ = [15N]D3T+ + NH4+
-mole_balance [15N](-3)D3T
-gamma 2.5000 0.0000
[15N]H4+ + ND2T2+ = [15N]D2T2+ + NH4+
-mole_balance [15N](-3)D2T2
-gamma 2.5000 0.0000
[15N]H4+ + NDT3+ = [15N]DT3+ + NH4+
-mole_balance [15N](-3)DT3
-gamma 2.5000 0.0000
#
# Missing NH4SO4- reactions
#
#
# Missing HPO4-2 reactions
#
#
# Missing H2PO4- reactions
#
#
# Missing HF reactions
#
#
# Missing HF2- reactions
#
#
# CaOH reactions
#
CaOH+ + [18O]H- = Ca[18O]H+ + OH-
-mole_balance Ca[18O]H
CaOH+ + OD- = CaOD+ + OH-
-mole_balance CaOD
CaOH+ + [18O]D- = Ca[18O]D+ + OH-
-mole_balance Ca[18O]D
CaOH+ + OT- = CaOT+ + OH-
-mole_balance CaOT+
CaOH+ + [18O]T- = Ca[18O]T+ + OH-
-mole_balance Ca[18O]T
#
# CaCO3 reactions
#
CaCO3 + CO2[18O]-2 = CaCO2[18O] + CO3-2
CaCO3 + CO[18O]2-2 = CaCO[18O]2 + CO3-2
CaCO3 + C[18O]3-2 = CaC[18O]3 + CO3-2
CaCO3 + [13C]O3-2 = Ca[13C]O3 + CO3-2
CaCO3 + [13C]O2[18O]-2 = Ca[13C]O2[18O] + CO3-2
CaCO3 + [13C]O[18O]2-2 = Ca[13C]O[18O]2 + CO3-2
CaCO3 + [13C][18O]3-2 = Ca[13C][18O]3 + CO3-2
CaCO3 + [14C]O3-2 = Ca[14C]O3 + CO3-2
CaCO3 + [14C]O2[18O]-2 = Ca[14C]O2[18O] + CO3-2
CaCO3 + [14C]O[18O]2-2 = Ca[14C]O[18O]2 + CO3-2
CaCO3 + [14C][18O]3-2 = Ca[14C][18O]3 + CO3-2
#
# CaHCO3+ reactions
#
CaHCO3+ + HCO2[18O]- = CaHCO2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + HCO[18O]O- = CaHCO[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + HC[18O]O2- = CaHC[18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + HCO[18O]2- = CaHCO[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + HC[18O]O[18O]- = CaHC[18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + HC[18O]2O- = CaHC[18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + HC[18O]3- = CaHC[18O]3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C]O3- = CaH[13C]O3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C]O2[18O]- = CaH[13C]O2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C]O[18O]O- = CaH[13C]O[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C][18O]O2- = CaH[13C][18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C]O[18O]2- = CaH[13C]O[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C][18O]O[18O]- = CaH[13C][18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C][18O]2O- = CaH[13C][18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[13C][18O]3- = CaH[13C][18O]3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C]O3- = CaH[14C]O3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C]O2[18O]- = CaH[14C]O2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C]O[18O]O- = CaH[14C]O[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C][18O]O2- = CaH[14C][18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C]O[18O]2- = CaH[14C]O[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C][18O]O[18O]- = CaH[14C][18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C][18O]2O- = CaH[14C][18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + H[14C][18O]3- = CaH[14C][18O]3+ + HCO3-
-gamma 5.4000 0.0000
# DCO3-
CaHCO3+ + DCO3- = CaDCO3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DCO2[18O]- = CaDCO2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DCO[18O]O- = CaDCO[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DC[18O]O2- = CaDC[18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DCO[18O]2- = CaDCO[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DC[18O]O[18O]- = CaDC[18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DC[18O]2O- = CaDC[18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + DC[18O]3- = CaDC[18O]3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C]O3- = CaD[13C]O3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C]O2[18O]- = CaD[13C]O2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C]O[18O]O- = CaD[13C]O[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C][18O]O2- = CaD[13C][18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C]O[18O]2- = CaD[13C]O[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C][18O]O[18O]- = CaD[13C][18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C][18O]2O- = CaD[13C][18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[13C][18O]3- = CaD[13C][18O]3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C]O3- = CaD[14C]O3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C]O2[18O]- = CaD[14C]O2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C]O[18O]O- = CaD[14C]O[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C][18O]O2- = CaD[14C][18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C]O[18O]2- = CaD[14C]O[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C][18O]O[18O]- = CaD[14C][18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C][18O]2O- = CaD[14C][18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + D[14C][18O]3- = CaD[14C][18O]3+ + HCO3-
-gamma 5.4000 0.0000
# TCO3-
CaHCO3+ + TCO3- = CaTCO3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TCO2[18O]- = CaTCO2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TCO[18O]O- = CaTCO[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TC[18O]O2- = CaTC[18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TCO[18O]2- = CaTCO[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TC[18O]O[18O]- = CaTC[18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TC[18O]2O- = CaTC[18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + TC[18O]3- = CaTC[18O]3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C]O3- = CaT[13C]O3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C]O2[18O]- = CaT[13C]O2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C]O[18O]O- = CaT[13C]O[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C][18O]O2- = CaT[13C][18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C]O[18O]2- = CaT[13C]O[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C][18O]O[18O]- = CaT[13C][18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C][18O]2O- = CaT[13C][18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[13C][18O]3- = CaT[13C][18O]3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C]O3- = CaT[14C]O3+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C]O2[18O]- = CaT[14C]O2[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C]O[18O]O- = CaT[14C]O[18O]O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C][18O]O2- = CaT[14C][18O]O2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C]O[18O]2- = CaT[14C]O[18O]2+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C][18O]O[18O]- = CaT[14C][18O]O[18O]+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C][18O]2O- = CaT[14C][18O]2O+ + HCO3-
-gamma 5.4000 0.0000
CaHCO3+ + T[14C][18O]3- = CaT[14C][18O]3+ + HCO3-
-gamma 5.4000 0.0000
#
# CaSO4 reactions
#
# Updated May 17, 2006
CaSO4 + [34S]O4-2 = Ca[34S]O4 + SO4-2
#
# CaHSO4+ reactions
#
CaHSO4+ + H[34S]O4- = CaH[34S]O4+ + HSO4-
CaHSO4+ + D[34S]O4- = CaD[34S]O4+ + HSO4-
CaHSO4+ + T[34S]O4- = CaT[34S]O4+ + HSO4-
#
# Missing CaPO4- reactions
#
#
# Missing CaHPO4 reactions
#
#
# Missing CaH2PO4+ reactions
#
#
# MgOH+ reactions
#
MgOH+ + [18O]H- = Mg[18O]H+ + OH-
MgOH+ + OD- = MgOD+ + OH-
MgOH+ + [18O]D- = Mg[18O]D+ + OH-
MgOH+ + OT- = MgOT+ + OH-
MgOH+ + [18O]T- = Mg[18O]T+ + OH-
#
# MgCO3 reactions
#
MgCO3 + CO2[18O]-2 = MgCO2[18O] + CO3-2
MgCO3 + CO[18O]2-2 = MgCO[18O]2 + CO3-2
MgCO3 + C[18O]3-2 = MgC[18O]3 + CO3-2
MgCO3 + [13C]O3-2 = Mg[13C]O3 + CO3-2
MgCO3 + [13C]O2[18O]-2 = Mg[13C]O2[18O] + CO3-2
MgCO3 + [13C]O[18O]2-2 = Mg[13C]O[18O]2 + CO3-2
MgCO3 + [13C][18O]3-2 = Mg[13C][18O]3 + CO3-2
MgCO3 + [14C]O3-2 = Mg[14C]O3 + CO3-2
MgCO3 + [14C]O2[18O]-2 = Mg[14C]O2[18O] + CO3-2
MgCO3 + [14C]O[18O]2-2 = Mg[14C]O[18O]2 + CO3-2
MgCO3 + [14C][18O]3-2 = Mg[14C][18O]3 + CO3-2
#
# MgHCO3+ reactions
#
MgHCO3+ + HCO2[18O]- = MgHCO2[18O]+ + HCO3-
MgHCO3+ + HCO[18O]O- = MgHCO[18O]O+ + HCO3-
MgHCO3+ + HC[18O]O2- = MgHC[18O]O2+ + HCO3-
MgHCO3+ + HCO[18O]2- = MgHCO[18O]2+ + HCO3-
MgHCO3+ + HC[18O]O[18O]- = MgHC[18O]O[18O]+ + HCO3-
MgHCO3+ + HC[18O]2O- = MgHC[18O]2O+ + HCO3-
MgHCO3+ + HC[18O]3- = MgHC[18O]3+ + HCO3-
MgHCO3+ + H[13C]O3- = MgH[13C]O3+ + HCO3-
MgHCO3+ + H[13C]O2[18O]- = MgH[13C]O2[18O]+ + HCO3-
MgHCO3+ + H[13C]O[18O]O- = MgH[13C]O[18O]O+ + HCO3-
MgHCO3+ + H[13C][18O]O2- = MgH[13C][18O]O2+ + HCO3-
MgHCO3+ + H[13C]O[18O]2- = MgH[13C]O[18O]2+ + HCO3-
MgHCO3+ + H[13C][18O]O[18O]- = MgH[13C][18O]O[18O]+ + HCO3-
MgHCO3+ + H[13C][18O]2O- = MgH[13C][18O]2O+ + HCO3-
MgHCO3+ + H[13C][18O]3- = MgH[13C][18O]3+ + HCO3-
MgHCO3+ + H[14C]O3- = MgH[14C]O3+ + HCO3-
MgHCO3+ + H[14C]O2[18O]- = MgH[14C]O2[18O]+ + HCO3-
MgHCO3+ + H[14C]O[18O]O- = MgH[14C]O[18O]O+ + HCO3-
MgHCO3+ + H[14C][18O]O2- = MgH[14C][18O]O2+ + HCO3-
MgHCO3+ + H[14C]O[18O]2- = MgH[14C]O[18O]2+ + HCO3-
MgHCO3+ + H[14C][18O]O[18O]- = MgH[14C][18O]O[18O]+ + HCO3-
MgHCO3+ + H[14C][18O]2O- = MgH[14C][18O]2O+ + HCO3-
MgHCO3+ + H[14C][18O]3- = MgH[14C][18O]3+ + HCO3-
# DCO3-
MgHCO3+ + DCO3- = MgDCO3+ + HCO3-
MgHCO3+ + DCO2[18O]- = MgDCO2[18O]+ + HCO3-
MgHCO3+ + DCO[18O]O- = MgDCO[18O]O+ + HCO3-
MgHCO3+ + DC[18O]O2- = MgDC[18O]O2+ + HCO3-
MgHCO3+ + DCO[18O]2- = MgDCO[18O]2+ + HCO3-
MgHCO3+ + DC[18O]O[18O]- = MgDC[18O]O[18O]+ + HCO3-
MgHCO3+ + DC[18O]2O- = MgDC[18O]2O+ + HCO3-
MgHCO3+ + DC[18O]3- = MgDC[18O]3+ + HCO3-
MgHCO3+ + D[13C]O3- = MgD[13C]O3+ + HCO3-
MgHCO3+ + D[13C]O2[18O]- = MgD[13C]O2[18O]+ + HCO3-
MgHCO3+ + D[13C]O[18O]O- = MgD[13C]O[18O]O+ + HCO3-
MgHCO3+ + D[13C][18O]O2- = MgD[13C][18O]O2+ + HCO3-
MgHCO3+ + D[13C]O[18O]2- = MgD[13C]O[18O]2+ + HCO3-
MgHCO3+ + D[13C][18O]O[18O]- = MgD[13C][18O]O[18O]+ + HCO3-
MgHCO3+ + D[13C][18O]2O- = MgD[13C][18O]2O+ + HCO3-
MgHCO3+ + D[13C][18O]3- = MgD[13C][18O]3+ + HCO3-
MgHCO3+ + D[14C]O3- = MgD[14C]O3+ + HCO3-
MgHCO3+ + D[14C]O2[18O]- = MgD[14C]O2[18O]+ + HCO3-
MgHCO3+ + D[14C]O[18O]O- = MgD[14C]O[18O]O+ + HCO3-
MgHCO3+ + D[14C][18O]O2- = MgD[14C][18O]O2+ + HCO3-
MgHCO3+ + D[14C]O[18O]2- = MgD[14C]O[18O]2+ + HCO3-
MgHCO3+ + D[14C][18O]O[18O]- = MgD[14C][18O]O[18O]+ + HCO3-
MgHCO3+ + D[14C][18O]2O- = MgD[14C][18O]2O+ + HCO3-
MgHCO3+ + D[14C][18O]3- = MgD[14C][18O]3+ + HCO3-
# TCO3-
MgHCO3+ + TCO3- = MgTCO3+ + HCO3-
MgHCO3+ + TCO2[18O]- = MgTCO2[18O]+ + HCO3-
MgHCO3+ + TCO[18O]O- = MgTCO[18O]O+ + HCO3-
MgHCO3+ + TC[18O]O2- = MgTC[18O]O2+ + HCO3-
MgHCO3+ + TCO[18O]2- = MgTCO[18O]2+ + HCO3-
MgHCO3+ + TC[18O]O[18O]- = MgTC[18O]O[18O]+ + HCO3-
MgHCO3+ + TC[18O]2O- = MgTC[18O]2O+ + HCO3-
MgHCO3+ + TC[18O]3- = MgTC[18O]3+ + HCO3-
MgHCO3+ + T[13C]O3- = MgT[13C]O3+ + HCO3-
MgHCO3+ + T[13C]O2[18O]- = MgT[13C]O2[18O]+ + HCO3-
MgHCO3+ + T[13C]O[18O]O- = MgT[13C]O[18O]O+ + HCO3-
MgHCO3+ + T[13C][18O]O2- = MgT[13C][18O]O2+ + HCO3-
MgHCO3+ + T[13C]O[18O]2- = MgT[13C]O[18O]2+ + HCO3-
MgHCO3+ + T[13C][18O]O[18O]- = MgT[13C][18O]O[18O]+ + HCO3-
MgHCO3+ + T[13C][18O]2O- = MgT[13C][18O]2O+ + HCO3-
MgHCO3+ + T[13C][18O]3- = MgT[13C][18O]3+ + HCO3-
MgHCO3+ + T[14C]O3- = MgT[14C]O3+ + HCO3-
MgHCO3+ + T[14C]O2[18O]- = MgT[14C]O2[18O]+ + HCO3-
MgHCO3+ + T[14C]O[18O]O- = MgT[14C]O[18O]O+ + HCO3-
MgHCO3+ + T[14C][18O]O2- = MgT[14C][18O]O2+ + HCO3-
MgHCO3+ + T[14C]O[18O]2- = MgT[14C]O[18O]2+ + HCO3-
MgHCO3+ + T[14C][18O]O[18O]- = MgT[14C][18O]O[18O]+ + HCO3-
MgHCO3+ + T[14C][18O]2O- = MgT[14C][18O]2O+ + HCO3-
MgHCO3+ + T[14C][18O]3- = MgT[14C][18O]3+ + HCO3-
#
# MgSO4 reactions
#
MgSO4 + [34S]O4-2 = Mg[34S]O4 + SO4-2
#
# Missing MgPO4- reactions
#
#
# Missing MgHPO4 reactions
#
#
# Missing Mg2PO4+ reactions
#
#
# NaOH reactions
#
NaOH + [18O]H- = Na[18O]H + OH-
NaOH + OD- = NaOD + OH-
NaOH + [18O]D- = Na[18O]D + OH-
NaOH + OT- = NaOT + OH-
NaOH + [18O]T- = Na[18O]T + OH-
#
# NaCO3- reactions
#
NaCO3- + CO2[18O]-2 = NaCO2[18O]- + CO3-2
NaCO3- + CO[18O]2-2 = NaCO[18O]2- + CO3-2
NaCO3- + C[18O]3-2 = NaC[18O]3- + CO3-2
NaCO3- + [13C]O3-2 = Na[13C]O3- + CO3-2
NaCO3- + [13C]O2[18O]-2 = Na[13C]O2[18O]- + CO3-2
NaCO3- + [13C]O[18O]2-2 = Na[13C]O[18O]2- + CO3-2
NaCO3- + [13C][18O]3-2 = Na[13C][18O]3- + CO3-2
NaCO3- + [14C]O3-2 = Na[14C]O3- + CO3-2
NaCO3- + [14C]O2[18O]-2 = Na[14C]O2[18O]- + CO3-2
NaCO3- + [14C]O[18O]2-2 = Na[14C]O[18O]2- + CO3-2
NaCO3- + [14C][18O]3-2 = Na[14C][18O]3- + CO3-2
#
# NaHCO3 reactions
#
NaHCO3 + HCO2[18O]- = NaHCO2[18O] + HCO3-
NaHCO3 + HCO[18O]O- = NaHCO[18O]O + HCO3-
NaHCO3 + HC[18O]O2- = NaHC[18O]O2 + HCO3-
NaHCO3 + HCO[18O]2- = NaHCO[18O]2 + HCO3-
NaHCO3 + HC[18O]O[18O]- = NaHC[18O]O[18O] + HCO3-
NaHCO3 + HC[18O]2O- = NaHC[18O]2O + HCO3-
NaHCO3 + HC[18O]3- = NaHC[18O]3 + HCO3-
NaHCO3 + H[13C]O3- = NaH[13C]O3 + HCO3-
NaHCO3 + H[13C]O2[18O]- = NaH[13C]O2[18O] + HCO3-
NaHCO3 + H[13C]O[18O]O- = NaH[13C]O[18O]O + HCO3-
NaHCO3 + H[13C][18O]O2- = NaH[13C][18O]O2 + HCO3-
NaHCO3 + H[13C]O[18O]2- = NaH[13C]O[18O]2 + HCO3-
NaHCO3 + H[13C][18O]O[18O]- = NaH[13C][18O]O[18O] + HCO3-
NaHCO3 + H[13C][18O]2O- = NaH[13C][18O]2O + HCO3-
NaHCO3 + H[13C][18O]3- = NaH[13C][18O]3 + HCO3-
NaHCO3 + H[14C]O3- = NaH[14C]O3 + HCO3-
NaHCO3 + H[14C]O2[18O]- = NaH[14C]O2[18O] + HCO3-
NaHCO3 + H[14C]O[18O]O- = NaH[14C]O[18O]O + HCO3-
NaHCO3 + H[14C][18O]O2- = NaH[14C][18O]O2 + HCO3-
NaHCO3 + H[14C]O[18O]2- = NaH[14C]O[18O]2 + HCO3-
NaHCO3 + H[14C][18O]O[18O]- = NaH[14C][18O]O[18O] + HCO3-
NaHCO3 + H[14C][18O]2O- = NaH[14C][18O]2O + HCO3-
NaHCO3 + H[14C][18O]3- = NaH[14C][18O]3 + HCO3-
# DCO3-
NaHCO3 + DCO3- = NaDCO3 + HCO3-
NaHCO3 + DCO2[18O]- = NaDCO2[18O] + HCO3-
NaHCO3 + DCO[18O]O- = NaDCO[18O]O + HCO3-
NaHCO3 + DC[18O]O2- = NaDC[18O]O2 + HCO3-
NaHCO3 + DCO[18O]2- = NaDCO[18O]2 + HCO3-
NaHCO3 + DC[18O]O[18O]- = NaDC[18O]O[18O] + HCO3-
NaHCO3 + DC[18O]2O- = NaDC[18O]2O + HCO3-
NaHCO3 + DC[18O]3- = NaDC[18O]3 + HCO3-
NaHCO3 + D[13C]O3- = NaD[13C]O3 + HCO3-
NaHCO3 + D[13C]O2[18O]- = NaD[13C]O2[18O] + HCO3-
NaHCO3 + D[13C]O[18O]O- = NaD[13C]O[18O]O + HCO3-
NaHCO3 + D[13C][18O]O2- = NaD[13C][18O]O2 + HCO3-
NaHCO3 + D[13C]O[18O]2- = NaD[13C]O[18O]2 + HCO3-
NaHCO3 + D[13C][18O]O[18O]- = NaD[13C][18O]O[18O] + HCO3-
NaHCO3 + D[13C][18O]2O- = NaD[13C][18O]2O + HCO3-
NaHCO3 + D[13C][18O]3- = NaD[13C][18O]3 + HCO3-
NaHCO3 + D[14C]O3- = NaD[14C]O3 + HCO3-
NaHCO3 + D[14C]O2[18O]- = NaD[14C]O2[18O] + HCO3-
NaHCO3 + D[14C]O[18O]O- = NaD[14C]O[18O]O + HCO3-
NaHCO3 + D[14C][18O]O2- = NaD[14C][18O]O2 + HCO3-
NaHCO3 + D[14C]O[18O]2- = NaD[14C]O[18O]2 + HCO3-
NaHCO3 + D[14C][18O]O[18O]- = NaD[14C][18O]O[18O] + HCO3-
NaHCO3 + D[14C][18O]2O- = NaD[14C][18O]2O + HCO3-
NaHCO3 + D[14C][18O]3- = NaD[14C][18O]3 + HCO3-
# TCO3-
NaHCO3 + TCO3- = NaTCO3 + HCO3-
NaHCO3 + TCO2[18O]- = NaTCO2[18O] + HCO3-
NaHCO3 + TCO[18O]O- = NaTCO[18O]O + HCO3-
NaHCO3 + TC[18O]O2- = NaTC[18O]O2 + HCO3-
NaHCO3 + TCO[18O]2- = NaTCO[18O]2 + HCO3-
NaHCO3 + TC[18O]O[18O]- = NaTC[18O]O[18O] + HCO3-
NaHCO3 + TC[18O]2O- = NaTC[18O]2O + HCO3-
NaHCO3 + TC[18O]3- = NaTC[18O]3 + HCO3-
NaHCO3 + T[13C]O3- = NaT[13C]O3 + HCO3-
NaHCO3 + T[13C]O2[18O]- = NaT[13C]O2[18O] + HCO3-
NaHCO3 + T[13C]O[18O]O- = NaT[13C]O[18O]O + HCO3-
NaHCO3 + T[13C][18O]O2- = NaT[13C][18O]O2 + HCO3-
NaHCO3 + T[13C]O[18O]2- = NaT[13C]O[18O]2 + HCO3-
NaHCO3 + T[13C][18O]O[18O]- = NaT[13C][18O]O[18O] + HCO3-
NaHCO3 + T[13C][18O]2O- = NaT[13C][18O]2O + HCO3-
NaHCO3 + T[13C][18O]3- = NaT[13C][18O]3 + HCO3-
NaHCO3 + T[14C]O3- = NaT[14C]O3 + HCO3-
NaHCO3 + T[14C]O2[18O]- = NaT[14C]O2[18O] + HCO3-
NaHCO3 + T[14C]O[18O]O- = NaT[14C]O[18O]O + HCO3-
NaHCO3 + T[14C][18O]O2- = NaT[14C][18O]O2 + HCO3-
NaHCO3 + T[14C]O[18O]2- = NaT[14C]O[18O]2 + HCO3-
NaHCO3 + T[14C][18O]O[18O]- = NaT[14C][18O]O[18O] + HCO3-
NaHCO3 + T[14C][18O]2O- = NaT[14C][18O]2O + HCO3-
NaHCO3 + T[14C][18O]3- = NaT[14C][18O]3 + HCO3-
#
# NaSO4- reactions
#
NaSO4- + [34S]O4-2 = Na[34S]O4- + SO4-2
#
# Missing NaHPO4- reactions
#
#
# KOH reactions
#
KOH + [18O]H- = K[18O]H + OH-
KOH + OD- = KOD + OH-
KOH + [18O]D- = K[18O]D + OH-
KOH + OT- = KOT + OH-
KOH + [18O]T- = K[18O]T + OH-
#
# KSO4- reactions
#
KSO4- + [34S]O4-2 = K[34S]O4- + SO4-2
#
# Missing FeOH+ reactions
#
#
# Missing FeCO3 reactions
#
#
# Missing FeHCO3+ reactions
#
#
# Missing FeSO4 reactions
#
#
# Missing FeHSO4+ reactions
#
#
# Missing Fe(HS)2 reactions
#
#
# Missing Fe(HS)3- reactions
#
#
# Missing FeHPO4 reactions
#
#
# Missing FeH2PO4+ reactions
#
#
# Missing FeOH+2 reactions
#
#
# Missing Fe(OH)2+ reactions
#
#
# Missing Fe(OH)3 reactions
#
#
# Missing Fe(OH)4- reactions
#
#
# Missing Fe2(OH)2+4 reactions
#
#
# Missing Fe3(OH)4+5 reactions
#
#
# Missing FeSO4+ reactions
#
#
# Missing FeHSO4+2 reactions
#
#
# Missing Fe(SO4)2- reactions
#
#
# Missing FeHPO4+ reactions
#
#
# Missing FeH2PO4+2 reactions
#
#
# Missing AlOH+2 reactions
#
#
# Missing Al(OH)2+ reactions
#
#
# Missing Al(OH)3 reactions
#
#
# Missing Al(OH)4- reactions
#
#
# Missing AlSO4+ reactions
#
#
# Missing Al(SO4)2- reactions
#
#
# Missing AlHSO4+2 reactions
#
#
# Missing H4SiO4 reactions
#
#
# Missing H3SiO4- reactions
#
#
# Missing H2SiO4-2 reactions
#
###############################################################################################
PHASES
###############################################################################################
#
# Water vapor - Water
# last update March 20, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
HDO(g)
HDO(g) + H2O(l) = H2O(g) + HDO(aq)
-add_logk Log_alpha_D_H2O(g)/H2O(l) -1.0
HTO(g)
HTO(g) + H2O(l) = H2O(g) + HTO(aq)
-add_logk Log_alpha_T_H2O(g)/H2O(l) -1.0
DTO(g)
DTO(g) + H2O(g) = HDO(g) + HTO(g)
log_k 0.301029995663 # log10(2)
D2O(g)
D2O(g) + H2O(g) = 2HDO(g)
log_k 0.602059991327962396 # log10(4)
T2O(g)
T2O(g) + H2O(g) = 2HTO(g)
log_k 0.602059991327962396 # log10(4)
H2[18O](g)
H2[18O](g) + H2O(l) = H2O(g) + H2[18O](aq)
-add_logk Log_alpha_18O_H2O(g)/H2O(l) -1.0
HD[18O](g)
HD[18O](g) + H2O(g) = HDO(g) + H2[18O](g)
log_k 0.0
HT[18O](g)
HT[18O](g) + H2O(g) = HTO(g) + H2[18O](g)
log_k 0.0
D2[18O](g)
D2[18O](g) + H2O(g) = D2O(g) + H2[18O](g)
log_k 0.0
T2[18O](g)
T2[18O](g) + H2O(g) = T2O(g) + H2[18O](g)
log_k 0.0
DT[18O](g)
DT[18O](g) + H2O(g) = DTO(g) + H2[18O](g)
log_k 0.0
#
# O2 gas - O2 aqueous
# last update March 20, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
O[18O](g)
O[18O](g) + H2O(l) = O2(g) + H2[18O](aq)
## symmetry K ??
-add_logk Log_alpha_18O_O2(g)/H2O(l) -1.0
[18O]2(g)
[18O]2(g) + O2(g) = 2O[18O](g)
log_k 0.602059991327962396 # log10(4)
#
# H2 gas - H2 aqueous
# last update March 20, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
HD(g)
HD(g) + H2O(l) = H2(g) + HDO(aq)
-add_logk Log_alpha_D_H2(g)/H2O(l) -1.0
HT(g)
HT(g) + H2O(l) = H2(g) + HTO(aq)
-add_logk Log_alpha_T_H2(g)/H2O(l) -1.0
D2(g)
D2(g) + H2(g) = 2HD(g)
log_k 0.602059991327962396 # log10(4)
T2(g)
T2(g) + H2(g) = 2HT(g)
log_k 0.602059991327962396 # log10(4)
DT(g)
DT(g) + H2(g) = HD(g) + HT(g)
log_k 0.301029995663 # log10(2)
#
# CO2 gas - CO2 aqueous
# last update March 20, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
CO[18O](g)
CO[18O](g) + H2O(l) = H2[18O](aq) + CO2(g)
log_k -0.301029995663 # -log10(2)
-add_logk Log_alpha_18O_CO2(g)/H2O(l) -1.0
C[18O]2(g)
C[18O]2(g) + CO2(g) = 2CO[18O](g)
log_k 0.602059991327962396 # log10(4)
[13C]O2(g)
[13C]O2(g) + CO2(aq) = [13C]O2(aq) + CO2(g)
-add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1.0
[13C]O[18O](g)
[13C]O[18O](g) + CO2(g) = [13C]O2(g) + CO[18O](g)
log_k 0
[13C][18O]2(g)
[13C][18O]2(g) + CO2(g) = C[18O]2(g) + [13C]O2(g)
log_k 0
[14C]O2(g)
[14C]O2(g) + CO2(aq) = [14C]O2(aq) + CO2(g)
-add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1.0
[14C]O[18O](g)
[14C]O[18O](g) + CO2(g) = [14C]O2(g) + CO[18O](g)
log_k 0
[14C][18O]2(g)
[14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g)
log_k 0
#
# Calcite
# last update Feb 13, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
CaCO2[18O](s)
CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s)
log_k -0.477121254719 # -log10(3) ???
-add_logk Log_alpha_18O_Calcite/H2O(l) -1.0
CaCO[18O]2(s)
CaCO[18O]2(s) + Calcite(s) = 2CaCO2[18O](s)
log_k 0.477121254719 # log10(3)
CaC[18O]3(s)
CaC[18O]3(s) + 2Calcite(s) = 3CaCO2[18O](s)
log_k 1.431363764158 # log10(27)
Ca[13C]O3(s)
Ca[13C]O3(s) + CO2 = [13C]O2 + Calcite(s)
-add_logk Log_alpha_13C_Calcite/CO2(aq) -1.0
Ca[13C]O2[18O](s)
Ca[13C]O2[18O](s) + Calcite(s) = Ca[13C]O3(s) + CaCO2[18O](s)
log_k 0
Ca[13C]O[18O]2(s)
Ca[13C]O[18O]2(s) + Calcite(s) = Ca[13C]O3(s) + CaCO[18O]2(s)
log_k 0
Ca[13C][18O]3(s)
Ca[13C][18O]3(s) + Calcite(s) = Ca[13C]O3(s) + CaC[18O]3(s)
log_k 0
Ca[14C]O3(s)
Ca[14C]O3(s) + CO2 = Calcite(s) + [14C]O2
-add_logk Log_alpha_14C_Calcite/CO2(aq) -1.0
Ca[14C]O2[18O](s)
Ca[14C]O2[18O](s) + Calcite(s) = Ca[14C]O3(s) + CaCO2[18O](s)
log_k 0
Ca[14C]O[18O]2(s)
Ca[14C]O[18O]2(s) + Calcite(s) = Ca[14C]O3(s) + CaCO[18O]2(s)
log_k 0
Ca[14C][18O]3(s)
Ca[14C][18O]3(s) + Calcite(s) = Ca[14C]O3(s) + CaC[18O]3(s)
log_k 0
#
# Pyrite, March 20, 2006
# Update September 28, 2006
# Checked September 28, 2006
#
Pyrite_FeS[34S]
FeS[34S](s) + HS- = Pyrite(s) + H[34S]-
-add_logk Log_alpha_34S_Pyrite/HS- -1.0
Pyrite_Fe[34S]S
Fe[34S]S(s) = Pyrite_FeS[34S](s)
Pyrite_Fe[34S]2
Fe[34S]2(s) + Pyrite(s) = 2Pyrite_FeS[34S](s)
#
# CH4 reactions
# last update March 20, 2006
# Updated September 19, 2006
# Checked September 19, 2006
#
CH3D(g)
CH3D(g) + H2O(l) = CH4(g) + HDO(aq)
log_k -0.301029995663 # -log10(2) ???
-add_logk Log_alpha_D_CH4(g)/H2O(l) -1.0
CH2D2(g)
CH2D2(g) + CH4(g) = 2CH3D(g)
log_k 0.42596873227228 # log10(8/3)
CHD3(g)
CHD3(g) + 2CH4(g) = 3CH3D(g)
log_k 1.20411998265 # log10(16)
CD4(g)
CD4(g) + 3CH4(g) = 4CH3D(g)
log_k 2.408239965311 # log10(256)
CH3T(g)
CH3T(g) + H2O(l) = CH4(g) + HTO(aq)
log_k -0.301029995663 # -log10(2) ???
-add_logk Log_alpha_T_CH4(g)/H2O(l) -1.0
CH2T2(g)
CH2T2(g) + CH4(g) = 2CH3T(g)
log_k 0.42596873227228 # log10(8/3)
CHT3(g)
CHT3(g) + 2CH4(g) = 3CH3T(g)
log_k 1.20411998265 # log10(16)
CT4(g)
CT4(g) + 3CH4(g) = 4CH3T(g)
log_k 2.408239965311 # log10(256)
CD3T(g)
CD3T(g) + CH4(g) = CHD3(g) + CH3T(g)
log_k 0.602059991327962396 # log10(4)
CD2T2(g)
CD2T2(g) + CH4(g) = CH2D2(g) + CH2T2(g)
log_k 0.7781512503836 # log10(6)
CDT3(g)
CDT3(g) + CH4(g) = CHT3(g) + CH3D(g)
log_k 0.602059991327962396 # log10(4)
[13C]H4(g)
[13C]H4(g) + CO2(aq) = [13C]O2(aq) + CH4(g)
-add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1.0
[13C]H3D(g)
[13C]H3D(g) + CH4(g) = CH3D(g) + [13C]H4(g)
[13C]H2D2(g)
[13C]H2D2(g) + CH4(g) = CH2D2(g) + [13C]H4(g)
[13C]HD3(g)
[13C]HD3(g) + CH4(g) = CHD3(g) + [13C]H4(g)
[13C]D4(g)
[13C]D4(g) + CH4(g) = CD4(g) + [13C]H4(g)
[13C]H3T(g)
[13C]H3T(g) + CH4(g) = CH3T(g) + [13C]H4(g)
[13C]H2T2(g)
[13C]H2T2(g) + CH4(g) = CH2T2(g) + [13C]H4(g)
[13C]HT3(g)
[13C]HT3(g) + CH4(g) = CHT3(g) + [13C]H4(g)
[13C]T4(g)
[13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g)
[13C]D3T(g)
[13C]D3T(g) + CH4(g) = CD3T(g) + [13C]H4(g)
[13C]D2T2(g)
[13C]D2T2(g) + CH4(g) = CD2T2(g) + [13C]H4(g)
[13C]DT3(g)
[13C]DT3(g) + CH4(g) = CDT3(g) + [13C]H4(g)
[13C]T4(g)
[13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g)
[14C]H4(g)
[14C]H4(g) + CO2(aq) = [14C]O2(aq) + CH4(g)
-add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1.0
[14C]H3D(g)
[14C]H3D(g) + CH4(g) = CH3D(g) + [14C]H4(g)
[14C]H2D2(g)
[14C]H2D2(g) + CH4(g) = CH2D2(g) + [14C]H4(g)
[14C]HD3(g)
[14C]HD3(g) + CH4(g) = CHD3(g) + [14C]H4(g)
[14C]D4(g)
[14C]D4(g) + CH4(g) = CD4(g) + [14C]H4(g)
[14C]H3T(g)
[14C]H3T(g) + CH4(g) = CH3T(g) + [14C]H4(g)
[14C]H2T2(g)
[14C]H2T2(g) + CH4(g) = CH2T2(g) + [14C]H4(g)
[14C]HT3(g)
[14C]HT3(g) + CH4(g) = CHT3(g) + [14C]H4(g)
[14C]T4(g)
[14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g)
[14C]D3T(g)
[14C]D3T(g) + CH4(g) = CD3T(g) + [14C]H4(g)
[14C]D2T2(g)
[14C]D2T2(g) + CH4(g) = CD2T2(g) + [14C]H4(g)
[14C]DT3(g)
[14C]DT3(g) + CH4(g) = CDT3(g) + [14C]H4(g)
[14C]T4(g)
[14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g)
#
# updated March 20, 2006
# Updated September 28, 2006
# Checked September 28, 2006
#
HDS(g)
HDS(g) + H2S(aq) = HDS(aq) + H2S(g)
-add_logk Log_alpha_D_H2S(g)/H2S(aq) -1.0
D2S(g)
D2S(g) + H2S(g) = 2HDS(g)
log_k 0.602059991327962396 # log10(4)
HTS(g)
HTS(g) + H2S(aq) = HTS(aq) + H2S(g)
-add_logk Log_alpha_T_H2S(g)/H2S(aq) -1.0
T2S(g)
T2S(g) + H2S(g) = 2HTS(g)
log_k 0.602059991327962396 # log10(4)
DTS(g)
DTS(g) + H2S(g) = HDS(g) + HTS(g)
log_k 0.301029995663 # log10(2)
H2[34S](g)
H2[34S](g) + H2S(aq) = H2[34S](aq) + H2S(g)
-add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1.0
HD[34S](g)
HD[34S](g) + H2S(g) = HDS(g) + H2[34S](g)
D2[34S](g)
D2[34S](g) + H2S(g) = D2S(g) + H2[34S](g)
HT[34S](g)
HT[34S](g) + H2S(g) = HTS(g) + H2[34S](g)
T2[34S](g)
T2[34S](g) + H2S(g) = T2S(g) + H2[34S](g)
DT[34S](g)
DT[34S](g) + H2S(g) = DTS(g) + H2[34S](g)
#
# Gypsum and anhydrite
#
Ca[34S]O4:2H2O
Ca[34S]O4:2H2O + SO4-2 = [34S]O4-2 + Gypsum(s)
-add_logk Log_alpha_34S_Gypsum/SO4-2 -1.0
Ca[34S]O4
Ca[34S]O4 + SO4-2 = [34S]O4-2 + Anhydrite(s)
-add_logk Log_alpha_34S_Anhydrite/SO4-2 -1.0
#
# Nitrogen phases
# Checked September 19, 2006
#
N[15N](g)
N[15N](g) + N2(aq) = N[15N](aq) + N2(g)
-add_logk Log_alpha_15N_N2(g)/N2(aq) -1.0
[15N]2(g)
[15N]2(g) + N2(g) = 2N[15N](g)
log_k 0.602059991327962396 # log10(4)
NH2D(g)
NH2D(g) + H2O(l) = NH3(g) + HDO(aq)
## symmetry K??
-add_logk Log_alpha_D_NH3(g)/H2O(l) -1.0
NHD2(g)
NHD2(g) + NH3(g) = 2NH2D(g)
log_k 0.477121254719 # log10(3)
ND3(g)
ND3(g) + 2NH3(g) = 3NH2D(g)
-logk 1.431363764158 # log10(27)
NH2T(g)
NH2T(g) + H2O(l) = NH3(g) + HTO(aq)
## symmetry K??
-add_logk Log_alpha_T_NH3(g)/H2O(l) -1.0
NHT2(g)
NHT2(g) + NH3(g) = 2NH2T(g)
log_k 0.477121254719 # log10(3)
NT3(g)
NT3(g) + 2NH3(g) = 3NH2T(g)
-logk 1.431363764158 # log10(27)
ND2T(g)
ND2T(g) + NH3(g) = NHD2(g) + NH2T(g)
log_k 0.477121254719 # log10(3)
NDT2(g)
NDT2(g) + NH3(g) = NH2D(g) + NHT2(g)
log_k 0.477121254719 # log10(3)
[15N]H3(g)
[15N]H3(g) + NH3(aq) = [15N]H3(aq) + NH3(g)
-add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1.0
[15N]H2D(g)
[15N]H2D(g) + NH3(g) = NH2D(g) + [15N]H3(g)
[15N]HD2(g)
[15N]HD2(g) + NH3(g) = NHD2(g) + [15N]H3(g)
[15N]D3(g)
[15N]D3(g) + NH3(g) = ND3(g) + [15N]H3(g)
[15N]H2T(g)
[15N]H2T(g) + NH3(g) = NH2T(g) + [15N]H3(g)
[15N]HT2(g)
[15N]HT2(g) + NH3(g) = NHT2(g) + [15N]H3(g)
[15N]T3(g)
[15N]T3(g) + NH3(g) = NT3(g) + [15N]H3(g)
[15N]D2T(g)
[15N]D2T(g) + NH3(g) = ND2T(g) + [15N]H3(g)
[15N]DT2(g)
[15N]DT2(g) + NH3(g) = NDT2(g) + [15N]H3(g)
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