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iso.dat
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# File 1 = C:\GitPrograms\phreeqc3-1\database\iso.dat, 15/03/2024 15:26, 7231 lines, 260799 bytes, md5=319d28e882b25a6f83f095da65c50849
# Created 17 May 2024 14:30:37
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat"
SOLUTION_MASTER_SPECIES
E e- 1 0 0
H H3O+ -1 H 1.008
H(0) H2 0 H
H(1) H3O+ -1 H
O H2O 0 O 16
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 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Al Al+3 0 Al 26.9815
Si H4SiO4 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 P 30.9738
F F- 0 F 18.9984
Br Br- 0 Br 79.904
Alkalinity CO2 0 50.05 50.05
SOLUTION_SPECIES
H3O+ = H3O+
log_k 0
-gamma 9 0
e- = e-
log_k 0
H2O = H2O
log_k 0
Ca+2 = Ca+2
log_k 0
-gamma 5 0.165
Mg+2 = Mg+2
log_k 0
-gamma 5.5 0.2
Na+ = Na+
log_k 0
-gamma 4 0.075
K+ = K+
log_k 0
-gamma 3.5 0.015
Fe+2 = Fe+2
log_k 0
-gamma 6 0
Al+3 = Al+3
log_k 0
-gamma 9 0
H4SiO4 = H4SiO4
log_k 0
Cl- = Cl-
log_k 0
-gamma 3.5 0.015
SO4-2 = SO4-2
log_k 0
-gamma 5 -0.04
NO3- = NO3-
log_k 0
-gamma 3 0
PO4-3 = PO4-3
log_k 0
-gamma 4 0
F- = F-
log_k 0
-gamma 3.5 0
Br- = Br-
log_k 0
-gamma 3 0
2 H2O = OH- + H3O+
log_k -14
delta_h 13.362 kcal
-analytic -283.971 -0.05069842 13323 102.24447 -1119669
-gamma 3.5 0
6 H2O = O2 + 4 H3O+ + 4 e-
log_k -86.08
delta_h 134.79 kcal
2 H3O+ + 2 e- = H2 + 2 H2O
log_k -3.15
delta_h -1.759 kcal
CO2 + 2 H2O = HCO3- + H3O+
log_k -6.352
delta_h 2.177 kcal
-analytic -356.3094 -0.06092 21834.37 126.8339 -1684915
CO2 + 3 H2O = CO3-2 + 2 H3O+
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
SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O
log_k 33.65
delta_h -60.14 kcal
-gamma 3.5 0
HS- + H2O = S-2 + H3O+
log_k -12.918
delta_h 12.1 kcal
-gamma 5 0
HS- + H3O+ = H2S + H2O
log_k 6.994
delta_h -5.3 kcal
-analytic -11.17 0.02386 3279
NO3- + 2 H3O+ + 2 e- = NO2- + 3 H2O
log_k 28.57
delta_h -43.76 kcal
-gamma 3 0
2 NO3- + 12 H3O+ + 10 e- = N2 + 18 H2O
log_k 207.08
delta_h -312.13 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 2.5 0
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
PO4-3 + H3O+ = HPO4-2 + H2O
log_k 12.346
delta_h -3.53 kcal
-gamma 4 0
PO4-3 + 2 H3O+ = H2PO4- + 2 H2O
log_k 19.553
delta_h -4.52 kcal
-gamma 4.5 0
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 3.76
delta_h 4.55 kcal
Ca+2 + OH- = CaOH+
log_k -12.78
Ca+2 + CO3-2 = CaCO3
log_k 3.224
delta_h 3.545 kcal
-analytic -1228.732 -0.29944 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 5.4 0
Ca+2 + SO4-2 = CaSO4
log_k 2.3
delta_h 1.65 kcal
Ca+2 + HSO4- = CaHSO4+
log_k 1.08
Ca+2 + PO4-3 = CaPO4-
log_k 6.459
delta_h 3.1 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 0.94
delta_h 4.12 kcal
Mg+2 + OH- = MgOH+
log_k -11.44
delta_h 15.952 kcal
Mg+2 + CO3-2 = MgCO3
log_k 2.98
delta_h 2.713 kcal
-analytic 0.991 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 2.37
delta_h 4.55 kcal
Mg+2 + PO4-3 = MgPO4-
log_k 6.589
delta_h 3.1 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 1.82
delta_h 3.2 kcal
Na+ + OH- = NaOH
log_k -14.18
Na+ + CO3-2 = NaCO3-
log_k 1.27
delta_h 8.91 kcal
Na+ + HCO3- = NaHCO3
log_k -0.25
Na+ + SO4-2 = NaSO4-
log_k 0.7
delta_h 1.12 kcal
Na+ + HPO4-2 = NaHPO4-
log_k 0.29
Na+ + F- = NaF
log_k -0.24
K+ + OH- = KOH
log_k -14.46
K+ + SO4-2 = KSO4-
log_k 0.85
delta_h 2.25 kcal
-analytic 3.106 0 -673.6
K+ + HPO4-2 = KHPO4-
log_k 0.29
Fe+2 + 2 H2O = FeOH+ + H3O+
log_k -9.5
delta_h 13.2 kcal
Fe+2 + Cl- = FeCl+
log_k 0.14
Fe+2 + CO3-2 = FeCO3
log_k 4.38
Fe+2 + HCO3- = FeHCO3+
log_k 2
Fe+2 + SO4-2 = FeSO4
log_k 2.25
delta_h 3.23 kcal
Fe+2 + HSO4- = FeHSO4+
log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
log_k 8.95
Fe+2 + 3 HS- = 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
Fe+2 = Fe+3 + e-
log_k -13.02
delta_h 9.68 kcal
-gamma 9 0
Fe+3 + 2 H2O = FeOH+2 + H3O+
log_k -2.19
delta_h 10.4 kcal
Fe+3 + 4 H2O = 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 4.6 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
delta_h 5.4 kcal
Al+3 + 2 H2O = AlOH+2 + H3O+
log_k -5
delta_h 11.49 kcal
-analytic -38.253 0 -656.27 14.327
Al+3 + 4 H2O = Al(OH)2+ + 2 H3O+
log_k -10.1
delta_h 26.9 kcal
-analytic 88.5 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 -18247.8 -73.597
Al+3 + 8 H2O = Al(OH)4- + 4 H3O+
log_k -22.7
delta_h 42.3 kcal
-analytic 51.578 0 -11168.9 -14.865
Al+3 + SO4-2 = AlSO4+
log_k 3.5
delta_h 2.29 kcal
Al+3 + 2 SO4-2 = Al(SO4)2-
log_k 5
delta_h 3.11 kcal
Al+3 + HSO4- = AlHSO4+2
log_k 0.46
Al+3 + F- = AlF+2
log_k 7
delta_h 1.06 kcal
Al+3 + 2 F- = AlF2+
log_k 12.7
delta_h 1.98 kcal
Al+3 + 3 F- = AlF3
log_k 16.8
delta_h 2.16 kcal
Al+3 + 4 F- = AlF4-
log_k 19.4
delta_h 2.2 kcal
Al+3 + 5 F- = AlF5-2
log_k 20.6
delta_h 1.84 kcal
Al+3 + 6 F- = AlF6-3
log_k 20.6
delta_h -1.67 kcal
H4SiO4 + H2O = H3SiO4- + H3O+
log_k -9.83
delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
H4SiO4 + 2 H2O = H2SiO4-2 + 2 H3O+
log_k -23
delta_h 17.6 kcal
-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
H4SiO4 + 4 H3O+ + 6 F- = SiF6-2 + 8 H2O
log_k 30.18
delta_h -16.26 kcal
PHASES
Calcite
CaCO3 = CO3-2 + Ca+2
log_k -8.48
delta_h -2.297 kcal
-analytic -171.9065 -0.077993 2839.319 71.595
Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.09
delta_h -9.436 kcal
Siderite
FeCO3 = Fe+2 + CO3-2
log_k -10.89
delta_h -2.48 kcal
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
log_k -4.58
delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.36
delta_h -1.71 kcal
-analytic 197.52 0 -8669.8 -69.835
Hydroxyapatite
Ca5(PO4)3OH + 4 H3O+ = 5 H2O + 3 HPO4-2 + 5 Ca+2
log_k -3.421
delta_h -36.155 kcal
Fluorite
CaF2 = Ca+2 + 2 F-
log_k -10.6
delta_h 4.69 kcal
-analytic 66.348 0 -4298.2 -25.271
SiO2(a)
SiO2 + 2 H2O = H4SiO4
log_k -2.71
delta_h 3.34 kcal
-analytic -0.26 0 -731
Chalcedony
SiO2 + 2 H2O = H4SiO4
log_k -3.55
delta_h 4.72 kcal
-analytic -0.09 0 -1032
Quartz
SiO2 + 2 H2O = H4SiO4
log_k -3.98
delta_h 5.99 kcal
-analytic 0.41 0 -1309
Gibbsite
Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O
log_k 8.11
delta_h -22.8 kcal
Al(OH)3(a)
Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O
log_k 10.8
delta_h -26.5 kcal
Kaolinite
Al2Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 2 Al+3
log_k 7.435
delta_h -35.3 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 11.58 kcal
K-feldspar
KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
log_k -20.573
delta_h 30.82 kcal
K-mica
KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10 H2O
log_k 12.703
delta_h -59.376 kcal
Chlorite(14A)
Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 22 H2O
log_k 68.38
delta_h -151.494 kcal
Ca-Montmorillonite
Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165 Ca+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 + 6 H2O
log_k 21.399
delta_h -46.352 kcal
Illite
K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H3O+
log_k -40.267
delta_h 54.684 kcal
Chrysotile
Mg3Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 3 Mg+2
log_k 32.2
delta_h -46.8 kcal
-analytic 13.248 0 10217.1 -6.1894
Sepiolite
Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O
log_k 15.76
delta_h -10.7 kcal
Sepiolite(d)
Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O
log_k 18.66
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
delta_h -14.48 kcal
Fe(OH)3(a)
Fe(OH)3 + 3 H3O+ = Fe+3 + 6 H2O
log_k 4.891
Pyrite
FeS2 + 2 H3O+ + 2 e- = Fe+2 + 2 HS- + 2 H2O
log_k -18.479
delta_h 11.3 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+ + 2 e- = H2S + 2 H2O
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
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
O2(g)
O2 = O2
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Dec 8, 2010
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
H2(g)
H2 = H2
log_k -3.15
delta_h -1.759 kcal
H2O(g)
H2O = H2O
log_k 1.51
delta_h -44.03 kJ
N2(g)
N2 = N2
log_k -3.26
delta_h -1.358 kcal
H2S(g)
H2S = H2S
log_k -0.997
delta_h -4.57 kcal
CH4(g)
CH4 = CH4
log_k -2.86
delta_h -3.373 kcal
NH3(g)
NH3 = NH3
log_k 1.77
delta_h -8.17 kcal
Melanterite
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
log_k -2.209
delta_h 4.91 kcal
-analytic 1.447 -0.004153 0 0 -214949
Alunite
KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12 H2O
log_k -1.4
delta_h -50.25 kcal
Jarosite-K
KFe3(SO4)2(OH)6 + 6 H3O+ = 3 Fe+3 + 12 H2O + K+ + 2 SO4-2
log_k -9.21
delta_h -31.28 kcal
EXCHANGE_MASTER_SPECIES
X X-
EXCHANGE_SPECIES
X- = X-
log_k 0
Na+ + X- = NaX
log_k 0
-gamma 4 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
delta_h -2.4 # Laudelout et al., 1968
Ca+2 + 2 X- = CaX2
log_k 0.8
-gamma 5 0.165
delta_h 7.2 # Van Bladel & Gheyl, 1980
Mg+2 + 2 X- = MgX2
log_k 0.6
-gamma 5.5 0.2
delta_h 7.4 # Laudelout et al., 1968
Fe+2 + 2 X- = FeX2
log_k 0.44
-gamma 6 0
Al+3 + 3 X- = AlX3
log_k 0.41
-gamma 9 0
AlOH+2 + 2 X- = AlOHX2
log_k 0.89
-gamma 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
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
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 + 3 H2O = Hfo_wOFeOH + 2 H3O+
log_k -11.55
###############################################
# ANIONS #
###############################################
#
# Anions from table 10.6
#
# Phosphate
Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4 H2O
log_k 31.29
Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3 H2O
log_k 25.39
Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2 H2O
log_k 17.72
#
# Anions from table 10.7
#
# Sulfate
Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2 H2O
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 + 2 H2O
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