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iphreeqc/database/isotopes/oldiso.dat
Scott Charlton f2026ac2d3 Add 'database/' from commit '488636aea287b5f185979012d820ac17f1dd3492' 
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SOLUTION_MASTER_SPECIES
# Required master species
H H3O+ -1. H 1.008
H(0) H2 0.0 H
H(1) H3O+ -1. 0.0
E e- 0.0 0.0 0.0
O H2O 0.0 O 16.00
O(0) O2 0.0 O
O(-2) H2O 0.0 0.0
# Other master species
Ca Ca+2 0.0 Ca 40.08
Mg Mg+2 0.0 Mg 24.312
Na Na+ 0.0 Na 22.9898
K K+ 0.0 K 39.102
Cl Cl- 0.0 Cl 35.453
# Elements with isotopes
C CO2 0 HCO3 12.0111
C(4) CO2 0 HCO3
[13C] [13C]O2 0 13 13
[13C](4) [13C]O2 0 13
[14C] [14C]O2 0 14 14
[14C](4) [14C]O2 0 14
[18O] H2[18O] 0 18 18
D D2O 0 2 2
T HTO 0 3 3
S SO4-2 0.0 SO4 31.972
S(6) SO4-2 0.0 SO4
S(-2) HS- 1.0 S
N NO3- 0.0 N 14.0067
N(+5) NO3- 0.0 N
N(+3) NO2- 0.0 N
N(0) N2 0.0 N
N(-3) NH4+ 0.0 N
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
# 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 [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon
# 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
# 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)
# 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
#
# -isotope [13C](-4) permil 0.0111802 # ?
# ?
O
-isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997)
ISOTOPE_RATIOS
R(13C)_Calcite [13C]
R(18O)_Calcite [18O]
R(13C)_CO2(g) [13C]
R(18O)_CO2(g) [18O]
R(13C)_CO2(aq) [13C]
R(18O)_CO2(aq) [18O]
R(13C)_HCO3- [13C]
R(D)_HCO3- D
R(18O)_HCO3- [18O]
R(13C)_CO3-2 [13C]
R(18O)_CO3-2 [18O]
R(18O)_H2O(l) [18O]
R(D)_H2O(l) D
R(D)_OH- D
R(18O)_OH- [18O]
R(D)_H3O+ D
R(18O)_H3O+ [18O]
R(18O)_H2O(g) [18O]
R(D)_H2O(g) D
R(D) D
R(T) T
R(18O) [18O]
R(13C) [13C]
R(14C) [14C]
ISOTOPE_ALPHAS
Alpha_18O_CO2(aq)/CO2(g) Log_alpha_18O_CO2(aq)/CO2(g)
Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g)
Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l)
Alpha_D_H2O(l)/H2O(g) Log_alpha_D_H2O(l)/H2O(g)
Alpha_18O_H2O(l)/H2O(g) Log_alpha_18O_H2O(l)/H2O(g)
Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l)
Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l)
Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l)
Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l)
Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq)
Alpha_18O_CO3-2/CO2(aq) Log_alpha_18O_CO3-2/CO2(aq)
Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq)
Alpha_18O_HCO3-/CO2(aq) Log_alpha_18O_HCO3-/CO2(aq)
Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l)
Alpha_13C_CO2(aq)/Calcite Log_alpha_13C_CO2(aq)/Calcite
Alpha_18O_CO2(aq)/Calcite Log_alpha_18O_CO2(aq)/Calcite
NAMED_EXPRESSIONS
#
# H2O fractionation factors
#
Log_alpha_D_H2O(l)/H2O(g) # 1000ln(alpha(25C)) = 76.4
# 0-100 C
-ln_alpha1000 52.612 0.0 -76.248e3 0.0 24.844e6
Log_alpha_T_H2O(l)/H2O(g) # 1000ln(alpha(25C)) = 152.7
# 0-100 C
-ln_alpha1000 105.224 0.0 -152.496e3 0.0 49.688e6
Log_alpha_18O_H2O(l)/H2O(g) # 1000ln(alpha(25C)) = 9.3
# 0-100 C
-ln_alpha1000 -2.0667 0.0 -0.4156e3 0.0 1.137e6
#
# OH- fractionation factors
#
Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435
# 13.5 C
-ln_alpha1000 -1435.0
Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870
# 13.5 C
-ln_alpha1000 -2870.0
Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8
# 25 C
-ln_alpha1000 -37.777
#
# H3O- fractionation factors
#
Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8
# 13.5 C
-ln_alpha1000 40.82
Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6
# 13.5 C
-ln_alpha1000 81.64
Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9
# 25 C
-ln_alpha1000 22.86
#
# CO2 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_18O_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) = 1.07
# 0-60 C
-ln_alpha1000 -1.9585 0.0 1.44176e3 0.0 -0.160515e6
# Fit from Vogel and others, 1970 data in Friedman and O'Neill
Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) = -0.8
# 0-100 C
-ln_alpha1000 -0.91 0.0 0.0 0.0 0.0063e6
Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) = -1.7
# 0-100 C
-ln_alpha1000 -1.82 0.0 0.0 0.0 0.0126e6
#
# HCO3 fractionation factors
#
Log_alpha_D_HCO3-/H2O(l)
-ln_alpha1000 0.0
Log_alpha_T_HCO3-/H2O(l)
-ln_alpha1000 0.0
Log_alpha_18O_HCO3-/CO2(aq)
-ln_alpha1000 0.0
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
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
#
# CO3 fractionation factors
#
Log_alpha_18O_CO3-2/CO2(aq)
-ln_alpha1000 0.0
Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) = 7.2
# 0-100 C
-ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6
Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) = 14.5
# 0-100 C
-ln_alpha1000 -4.98 0.0 0.0 0.0 1.7274e6
#
# 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_13C_CO2(aq)/Calcite # 1000ln(alpha(25C)) = -10.6
# 0-100 C
-ln_alpha1000 2.72 0.0 0.0 0.0 -1.1877e6
Log_alpha_14C_CO2(aq)/Calcite # 1000ln(alpha(25C)) = -21.3
# 0-100 C
-ln_alpha1000 5.44 0.0 0.0 0.0 -2.3754e6
Log_QQ_18O_HCO3_1
-log_k -.36178e-02
Log_QQ_18O_HCO3_2
-log_k 0.46989
Log_QQ_18O_HCO3_3
-log_k 1.4205
#
# Selected equilibrium_constants
#
Log_KH_H2O(g) H2O(g) = H2O(l)
log_k 1.51
delta_h -44.03 kJ
Log_K_water 2H2O = OH- + H3O+
log_k -14.000
delta_h 13.362 kcal
-analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0
Log_KH_CO2(g) CO2(g) = CO2(aq)
log_k -1.468
delta_h -4.776 kcal
-analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0
Log_K_HCO3- # 2H2O + CO2(aq) = HCO3- + H3O+
log_k -6.352
delta_h 2.177 kcal
-analytic -356.3094 -0.06092 21834.37 126.8339 -1684915
Log_K_CO3-2 3H2O + CO2(aq) = CO3-2 + 2H3O+
log_k -16.681
delta_h 5.738 kcal
-analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9
Log_K_calcite CaCO3 + 2H3O+ = Ca+2 + 3H2O + CO2
log_k 8.201
delta_h -8.035 kcal
-analytic 292.29 0.015455 -24146.841 -94.16451 2248628.9
NAMED_EXPRESSIONS
#
# Ion pair log Ks
#
Log_K_CaCO3
log_k 3.224
delta_h 3.545 kcal
-analytic -1228.732 -0.299440 35512.75 485.818
Log_K_CaHCO3+
# log_k 11.435
# delta_h -0.871 kcal
# -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9
log_k 1.106
delta_h 2.69 kcal
-analytic 1209.12 0.31294 -34765.05 -478.782 0
Log_K_MgCO3
log_k 2.98
delta_h 2.713 kcal
-analytic 0.9910 0.00667
Log_K_MgHCO3+
# log_k 11.399
# delta_h -2.771 kcal
# -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9
log_k 1.07
delta_h 0.79 kcal
-analytic -59.215 0 2537.455 20.92298 0
Log_K_NaCO3-
log_k 1.270
delta_h 8.910 kcal
Log_K_NaHCO3
log_k -0.25
Log_K_CaOH+
log_k -12.780
Log_K_MgOH+
log_k -11.440
delta_h 15.952 kcal
Log_K_NaOH
log_k -14.180
Log_K_KOH
log_k -14.460
#
# Ion pair fractionation factors
#
Log_alpha_D_CaHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_T_CaHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_13C_CaHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_14C_CaHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_18O_CaHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_13C_CaCO3/CO3-2
-ln_alpha1000 0.0
Log_alpha_14C_CaCO3/CO3-2
-ln_alpha1000 0.0
Log_alpha_18O_CaCO3/CO3-2
-ln_alpha1000 0.0
Log_alpha_D_CaOH+/OH-
-ln_alpha1000 0.0
Log_alpha_T_CaOH+/OH-
-ln_alpha1000 0.0
Log_alpha_18O_CaOH+/OH-
-ln_alpha1000 0.0
Log_alpha_D_MgHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_T_MgHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_13C_MgHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_14C_MgHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_18O_MgHCO3+/HCO3-
-ln_alpha1000 0.0
Log_alpha_13C_MgCO3/CO3-2
-ln_alpha1000 0.0
Log_alpha_14C_MgCO3/CO3-2
-ln_alpha1000 0.0
Log_alpha_18O_MgCO3/CO3-2
-ln_alpha1000 0.0
Log_alpha_D_MgOH+/OH-
-ln_alpha1000 0.0
Log_alpha_T_MgOH+/OH-
-ln_alpha1000 0.0
Log_alpha_18O_MgOH+/OH-
-ln_alpha1000 0.0
Log_alpha_D_NaHCO3/HCO3-
-ln_alpha1000 0.0
Log_alpha_T_NaHCO3/HCO3-
-ln_alpha1000 0.0
Log_alpha_13C_NaHCO3/HCO3-
-ln_alpha1000 0.0
Log_alpha_14C_NaHCO3/HCO3-
-ln_alpha1000 0.0
Log_alpha_18O_NaHCO3/HCO3-
-ln_alpha1000 0.0
Log_alpha_13C_NaCO3-/CO3-2
-ln_alpha1000 0.0
Log_alpha_14C_NaCO3-/CO3-2
-ln_alpha1000 0.0
Log_alpha_18O_NaCO3-/CO3-2
-ln_alpha1000 0.0
Log_alpha_D_NaOH/OH-
-ln_alpha1000 0.0
Log_alpha_T_NaOH/OH-
-ln_alpha1000 0.0
Log_alpha_18O_NaOH/OH-
-ln_alpha1000 0.0
Log_alpha_D_KOH/OH-
-ln_alpha1000 0.0
Log_alpha_T_KOH/OH-
-ln_alpha1000 0.0
Log_alpha_18O_KOH/OH-
-ln_alpha1000 0.0
SOLUTION_SPECIES
H3O+ = H3O+
log_k 0.000
-gamma 9.0000 0.0000
e- = e-
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
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
H2O = H2O
log_k 0.000
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
SOLUTION_SPECIES
Ca+2 + SO4-2 = CaSO4
log_k 2.300
delta_h 1.650 kcal
Ca+2 + HSO4- = CaHSO4+
log_k 1.08
Mg+2 + SO4-2 = MgSO4
log_k 2.370
delta_h 4.550 kcal
Na+ + SO4-2 = NaSO4-
log_k 0.700
delta_h 1.120 kcal
K+ + SO4-2 = KSO4-
log_k 0.850
delta_h 2.250 kcal
-analytical 3.106 0.0 -673.6
SOLUTION_SPECIES
H2O = H2O
log_k 0
H2[18O] = H2[18O]
-activity_water
log_k 0
CO2 = CO2
log_k 0
[13C]O2 = [13C]O2
log_k 0
D2O = D2O
-activity_water
log_k 0
HTO = HTO
-activity_water
log_k 0
[14C]O2 = [14C]O2
log_k 0
# Water species
D2O + H2[18O] = D2[18O] + H2O
log_k 0.0
-activity_water
0.5H2O + 0.5D2O = HDO
log_k 0.301029995663 # log10(2)
-activity_water
0.5H2[18O] + 0.5D2[18O] = HD[18O]
log_k 0.301029995663 # log10(2)
-activity_water
HTO + HDO = DTO + H2O
log_k -0.301029995663 # -log10(2)
-activity_water
HTO + H2[18O] = HT[18O] + H2O
log_k 0.0
-activity_water
# CO2 reactions
0.5CO2 + 0.5C[18O]2 = CO[18O]
log_k 0.301029995663 # log10(2)
[13C]O2 + C[18O]2 = [13C][18O]2 + CO2
log_k 0.0
0.5[13C]O2 + 0.5[13C][18O]2 = [13C]O[18O]
log_k 0.301029995663 # log10(2)
[14C]O2 + C[18O]2 = [14C][18O]2 + CO2
log_k 0.0
0.5[14C]O2 + 0.5[14C][18O]2 = [14C]O[18O]
log_k 0.301029995663 # log10(2)
CO2 + 2H2[18O] = C[18O]2 + 2H2O
-add_logk Log_alpha_18O_CO2(aq)/H2O(l) 2.0
# Hydroxide
2H2O = OH- + H3O+
-add_logk Log_K_water 1.0
-gamma 3.5000 0.0000
H2O + HDO = OD- + H3O+
log_k -0.301029995663 # -log10(2)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_D_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
H2O + H2[18O] = [18O]H- + H3O+
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
H2O + HD[18O] = [18O]D- + H3O+
log_k -0.301029995663 # -log10(2)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_OH-/H2O(l) 1.0
-add_logk Log_alpha_D_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
H2O + HTO = OT- + H3O+
log_k -0.301029995663 # -log10(2)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_T_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
H2O + HT[18O] = [18O]T- + H3O+
log_k -0.301029995663 # -log10(2)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_OH-/H2O(l) 1.0
-add_logk Log_alpha_T_OH-/H2O(l) 1.0
-gamma 3.5000 0.0000
# Hydronium
H2O + HDO = H2DO+ + OH-
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
H2O + D2O = HD2O+ + OH-
log_k 0.477121254719 # log10(3)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 2.0
-gamma 9.0000 0.0000
3HDO = D3O+ + OH- + H2O
log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 3.0
-gamma 9.0000 0.0000
H2O + H2[18O] = H3[18O]+ + OH-
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
HD[18O] + H2O = H2D[18O]+ + OH-
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_H3O+/H2O(l) 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
D2[18O] + H2O = HD2[18O]+ + OH-
log_k 0.477121254719 # log10(3)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_H3O+/H2O(l) 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 2.0
-gamma 9.0000 0.0000
H2[18O] + 3HDO = D3[18O]+ + OH- + 2H2O
log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_H3O+/H2O(l) 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 3.0
-gamma 9.0000 0.0000
H2O + HTO = H2TO+ + OH-
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_T_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
HT[18O] + H2O = H2T[18O]+ + OH-
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_18O_H3O+/H2O(l) 1.0
-add_logk Log_alpha_T_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
DTO + H2O = HDTO+ + OH-
log_k -0.124939 # log10(0.75)
-add_logk Log_K_water 1.0
-add_logk Log_alpha_D_H3O+/H2O(l) 1.0
-add_logk Log_alpha_T_H3O+/H2O(l) 1.0
-gamma 9.0000 0.0000
# HCO3- species
CO2 + 2H2O = HCO3- + H3O+
-add_logk Log_K_HCO3- 1.0
CO[18O] + 2H2O = HCO2[18O]- + H3O+
-log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
C[18O]2 + 2H2O = HCO[18O]2- + H3O+
-log_k 0.477121254719 # log10(3)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0
-add_logk Log_QQ_18O_HCO3_2 1.0
2H2O + 3CO[18O] = HC[18O]3- + H3O+ + 2CO2
-log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0
-add_logk Log_QQ_18O_HCO3_3 1.0
[13C]O2 + 2H2O = H[13C]O3- + H3O+
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
[13C]O[18O] + 2H2O = H[13C]O2[18O]- + H3O+
-log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
[13C][18O]2 + 2H2O = H[13C]O[18O]2- + H3O+
-log_k 0.477121254719 # log10(3)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0
-add_logk Log_QQ_18O_HCO3_2 1.0
2H2O + 3CO[18O] + [13C]O2 = H[13C][18O]3- + H3O+ + 3CO2
-log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0
-add_logk Log_QQ_18O_HCO3_3 1.0
[14C]O2 + 2H2O = H[14C]O3- + H3O+
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
[14C]O[18O] + 2H2O = H[14C]O2[18O]- + H3O+
-log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
[14C][18O]2 + 2H2O = H[14C]O[18O]2- + H3O+
-log_k 0.477121254719 # log10(3)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0
-add_logk Log_QQ_18O_HCO3_2 1.0
2H2O + 3CO[18O] + [14C]O2 = H[14C][18O]3- + H3O+ + 3CO2
-log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0
-add_logk Log_QQ_18O_HCO3_3 1.0
CO2 + H2O + HDO = DCO3- + H3O+
-log_k -0.301029995663 # -log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
CO[18O] + H2O + HDO = DCO2[18O]- + H3O+
-log_k -0.124938736682 # log10(0.75)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
C[18O]2 + H2O + HDO = DCO[18O]2- + H3O+
-log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0
-add_logk Log_QQ_18O_HCO3_2 1.0
H2O + HDO + 3CO[18O] = DC[18O]3- + H3O+ + 2CO2
-log_k -1.204119982655 # -4*log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0
-add_logk Log_QQ_18O_HCO3_3 1.0
[13C]O2 + H2O + HDO = D[13C]O3- + H3O+
-log_k -0.301029995663 # -log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
[13C]O[18O] + H2O + HDO = D[13C]O2[18O]- + H3O+
-log_k -0.124938736682 # log10(0.75)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
[13C][18O]2 + H2O + HDO = D[13C]O[18O]2- + H3O+
-log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0
-add_logk Log_QQ_18O_HCO3_2 1.0
H2O + HDO + 3CO[18O] + [13C]O2 = D[13C][18O]3- + H3O+ + 3CO2
-log_k -1.204119982655 # -4*log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0
-add_logk Log_QQ_18O_HCO3_3 1.0
[14C]O2 + H2O + HDO = D[14C]O3- + H3O+
-log_k -0.301029995663 # -log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
[14C]O[18O] + H2O + HDO = D[14C]O2[18O]- + H3O+
-log_k -0.124938736682 # log10(0.75)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
[14C][18O]2 + H2O + HDO = D[14C]O[18O]2- + H3O+
-log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0
-add_logk Log_QQ_18O_HCO3_2 1.0
H2O + HDO + 3CO[18O] + [14C]O2 = D[14C][18O]3- + H3O+ + 3CO2
-log_k -1.204119982655 # -4*log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_D_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0
-add_logk Log_QQ_18O_HCO3_3 1.0
CO2 + H2O + HTO = TCO3- + H3O+
-log_k -0.301029995663 # -log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_T_HCO3-/H2O(l) 1.0
CO[18O] + H2O + HTO = TCO2[18O]- + H3O+
-log_k -0.124938736682 # log10(0.75)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_T_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0
-add_logk Log_QQ_18O_HCO3_1 1.0
[13C]O2 + H2O + HTO = T[13C]O3- + H3O+
-log_k -0.301029995663 # -log10(2)
-add_logk Log_K_HCO3- 1.0
-add_logk Log_alpha_T_HCO3-/H2O(l) 1.0
-add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0
# CO3-2 species
CO2 + 3H2O = CO3-2 + 2H3O+
-add_logk Log_K_CO3-2 1.0
CO[18O] + 3H2O = CO2[18O]-2 + 2H3O+
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 1.0
C[18O]2 + 3H2O = CO[18O]2-2 + 2H3O+
log_k 0.477121254719 # log10(3)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 2.0
3CO[18O] + 3H2O = C[18O]3-2 + 2H3O+ + 2CO2
log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 3.0
[13C]O2 + 3H2O = [13C]O3-2 + 2H3O+
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0
[13C]O[18O] + 3H2O = [13C]O2[18O]-2 + 2H3O+
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 1.0
[13C][18O]2 + 3H2O = [13C]O[18O]2-2 + 2H3O+
log_k 0.477121254719 # log10(3)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 2.0
3H2O + 3CO[18O] + [13C]O2 = [13C][18O]3-2 + 2H3O+ + 3CO2
log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 3.0
[14C]O2 + 3H2O = [14C]O3-2 + 2H3O+
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0
[14C]O[18O] + 3H2O = [14C]O2[18O]-2 + 2H3O+
log_k 0.176091259055 # log10(1.5)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 1.0
[14C][18O]2 + 3H2O = [14C]O[18O]2-2 + 2H3O+
log_k 0.477121254719 # log10(3)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 2.0
3H2O + 3CO[18O] + [14C]O2 = [14C][18O]3-2 + 2H3O+ + 3CO2
log_k -0.903089986991 # -3*log10(2)
-add_logk Log_K_CO3-2 1.0
-add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0
-add_logk Log_alpha_18O_CO3-2/CO2(aq) 3.0
PHASES
# Water gas-liquid
H2O(g)
H2O = H2O
-add_logk Log_KH_H2O(g) 1.0
HDO(g)
HDO = HDO
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_D_H2O(l)/H2O(g) 1.0
D2O(g)
D2O = D2O
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_D_H2O(l)/H2O(g) 2.0
H2[18O](g)
H2[18O] = H2[18O]
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0
HD[18O](g)
HD[18O] = HD[18O]
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0
-add_logk Log_alpha_D_H2O(l)/H2O(g) 1.0
D2[18O](g)
D2[18O] = D2[18O]
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0
-add_logk Log_alpha_D_H2O(l)/H2O(g) 2.0
HTO(g)
HTO = HTO
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_T_H2O(l)/H2O(g) 1.0
HT[18O](g)
HT[18O] = HT[18O]
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0
-add_logk Log_alpha_T_H2O(l)/H2O(g) 1.0
DTO(g)
DTO = DTO
-add_logk Log_KH_H2O(g) 1.0
-add_logk Log_alpha_D_H2O(l)/H2O(g) 1.0
-add_logk Log_alpha_T_H2O(l)/H2O(g) 1.0
# CO2
CO2(g)
CO2 = CO2
-add_logk Log_KH_CO2(g) 1.0
CO[18O](g)
CO[18O] = CO[18O]
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_18O_CO2(aq)/CO2(g) 1.0
C[18O]2(g)
C[18O]2 = C[18O]2
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_18O_CO2(aq)/CO2(g) 2.0
[13C]O2(g)
[13C]O2 = [13C]O2
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) 1.0
[13C]O[18O](g)
[13C]O[18O] = [13C]O[18O]
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) 1.0
-add_logk Log_alpha_18O_CO2(aq)/CO2(g) 1.0
[13C][18O]2(g)
[13C][18O]2 = [13C][18O]2
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_13C_CO2(aq)/CO2(g) 1.0
-add_logk Log_alpha_18O_CO2(aq)/CO2(g) 2.0
[14C]O2(g)
[14C]O2 = [14C]O2
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_14C_CO2(aq)/CO2(g) 1.0
[14C]O[18O](g)
[14C]O[18O] = [14C]O[18O]
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_14C_CO2(aq)/CO2(g) 1.0
-add_logk Log_alpha_18O_CO2(aq)/CO2(g) 1.0
[14C][18O]2(g)
[14C][18O]2 = [14C][18O]2
-add_logk Log_KH_CO2(g) 1.0
-add_logk Log_alpha_14C_CO2(aq)/CO2(g) 1.0
-add_logk Log_alpha_18O_CO2(aq)/CO2(g) 2.0
# Calcite
Calcite
CaCO3 + 2H3O+ = Ca+2 + CO2 + 3H2O
-add_logk Log_K_calcite 1.0
CaCO2[18O]
CaCO2[18O] + 2H3O+ = Ca+2 + 3H2O + CO[18O]
log_k -0.176091259055 # -log10(1.5)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 1.0
CaCO[18O]2
CaCO[18O]2 + 2H3O+ = Ca+2 + 3H2O + C[18O]2
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 2.0
CaC[18O]3
CaC[18O]3 + 2CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O]
log_k 0.903089986991 # 3*log10(2)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0
Ca[13C]O3
Ca[13C]O3 + 2H3O+ = Ca+2 + 3H2O + [13C]O2
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0
Ca[13C]O2[18O]
Ca[13C]O2[18O] + 2H3O+ = Ca+2 + 3H2O + [13C]O[18O]
log_k -0.176091259055 # -log10(1.5)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 1.0
Ca[13C]O[18O]2
Ca[13C]O[18O]2 + 2H3O+ = Ca+2 + 3H2O + [13C][18O]2
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 2.0
Ca[13C][18O]3
Ca[13C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [13C]O2
log_k 0.903089986991 # 3*log10(2)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0
Ca[14C]O3
Ca[14C]O3 + 2H3O+ = Ca+2 + 3H2O + [14C]O2
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0
Ca[14C]O2[18O]
Ca[14C]O2[18O] + 2H3O+ = Ca+2 + 3H2O + [14C]O[18O]
log_k -0.176091259055 # -log10(1.5)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 1.0
Ca[14C]O[18O]2
Ca[14C]O[18O]2 + 2H3O+ = Ca+2 + 3H2O + [14C][18O]2
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 2.0
Ca[14C][18O]3
Ca[14C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [14C]O2
log_k 0.903089986991 # 3*log10(2)
-add_logk Log_K_calcite 1.0
-add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0
-add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0
SOLUTION_SPECIES
Ca+2 + HCO3- = CaHCO3+
-add_logk Log_K_CaHCO3+
-gamma 5.4000 0.0000
Ca+2 + HCO2[18O]- = CaHCO2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + HCO[18O]2- = CaHCO[18O]2+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
-gamma 5.4000 0.0000
Ca+2 + HC[18O]3- = CaHC[18O]3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
-gamma 5.4000 0.0000
Ca+2 + H[13C]O3- = CaH[13C]O3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + H[13C]O2[18O]- = CaH[13C]O2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + H[13C]O[18O]2- = CaH[13C]O[18O]2+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
-gamma 5.4000 0.0000
Ca+2 + H[13C][18O]3- = CaH[13C][18O]3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
-gamma 5.4000 0.0000
Ca+2 + H[14C]O3- = CaH[14C]O3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + H[14C]O2[18O]- = CaH[14C]O2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + H[14C]O[18O]2- = CaH[14C]O[18O]2+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
-gamma 5.4000 0.0000
Ca+2 + H[14C][18O]3- = CaH[14C][18O]3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
-gamma 5.4000 0.0000
Ca+2 + DCO3- = CaDCO3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + DCO2[18O]- = CaDCO2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + DCO[18O]2- = CaDCO[18O]2+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
-gamma 5.4000 0.0000
Ca+2 + DC[18O]3- = CaDC[18O]3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
-gamma 5.4000 0.0000
Ca+2 + D[13C]O3- = CaD[13C]O3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + D[13C]O2[18O]- = CaD[13C]O2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + D[13C]O[18O]2- = CaD[13C]O[18O]2+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
-gamma 5.4000 0.0000
Ca+2 + D[13C][18O]3- = CaD[13C][18O]3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
-gamma 5.4000 0.0000
Ca+2 + D[14C]O3- = CaD[14C]O3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + D[14C]O2[18O]- = CaD[14C]O2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + D[14C]O[18O]2- = CaD[14C]O[18O]2+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
-gamma 5.4000 0.0000
Ca+2 + D[14C][18O]3- = CaD[14C][18O]3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_D_CaHCO3+/HCO3- 1
-add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
-gamma 5.4000 0.0000
Ca+2 + TCO3- = CaTCO3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_T_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
Ca+2 + TCO2[18O]- = CaTCO2[18O]+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_T_CaHCO3+/HCO3- 1
-add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
#Ca+2 + TCO[18O]2- = CaTCO[18O]2+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
# -gamma 5.4000 0.0000
#Ca+2 + TC[18O]3- = CaTC[18O]3+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
# -gamma 5.4000 0.0000
Ca+2 + T[13C]O3- = CaT[13C]O3+
-add_logk Log_K_CaHCO3+
-add_logk Log_alpha_T_CaHCO3+/HCO3- 1
-add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
-gamma 5.4000 0.0000
#Ca+2 + T[13C]O2[18O]- = CaT[13C]O2[18O]+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
# -gamma 5.4000 0.0000
#Ca+2 + T[13C]O[18O]2- = CaT[13C]O[18O]2+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
# -gamma 5.4000 0.0000
#Ca+2 + T[13C][18O]3- = CaT[13C][18O]3+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
# -gamma 5.4000 0.0000
#Ca+2 + T[14C]O3- = CaT[14C]O3+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
# -gamma 5.4000 0.0000
#Ca+2 + T[14C]O2[18O]- = CaT[14C]O2[18O]+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1
# -gamma 5.4000 0.0000
#Ca+2 + T[14C]O[18O]2- = CaT[14C]O[18O]2+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2
# -gamma 5.4000 0.0000
#Ca+2 + T[14C][18O]3- = CaT[14C][18O]3+
# -add_logk Log_K_CaHCO3+
# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3
# -gamma 5.4000 0.0000
Mg+2 + HCO3- = MgHCO3+
-add_logk Log_K_MgHCO3+
Mg+2 + HCO2[18O]- = MgHCO2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
Mg+2 + HCO[18O]2- = MgHCO[18O]2+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
Mg+2 + HC[18O]3- = MgHC[18O]3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + H[13C]O3- = MgH[13C]O3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
Mg+2 + H[13C]O2[18O]- = MgH[13C]O2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
Mg+2 + H[13C]O[18O]2- = MgH[13C]O[18O]2+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
Mg+2 + H[13C][18O]3- = MgH[13C][18O]3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + H[14C]O3- = MgH[14C]O3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
Mg+2 + H[14C]O2[18O]- = MgH[14C]O2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
Mg+2 + H[14C]O[18O]2- = MgH[14C]O[18O]2+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
Mg+2 + H[14C][18O]3- = MgH[14C][18O]3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + DCO3- = MgDCO3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
Mg+2 + DCO2[18O]- = MgDCO2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
Mg+2 + DCO[18O]2- = MgDCO[18O]2+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
Mg+2 + DC[18O]3- = MgDC[18O]3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + D[13C]O3- = MgD[13C]O3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
Mg+2 + D[13C]O2[18O]- = MgD[13C]O2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
Mg+2 + D[13C]O[18O]2- = MgD[13C]O[18O]2+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
Mg+2 + D[13C][18O]3- = MgD[13C][18O]3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + D[14C]O3- = MgD[14C]O3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
Mg+2 + D[14C]O2[18O]- = MgD[14C]O2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
Mg+2 + D[14C]O[18O]2- = MgD[14C]O[18O]2+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
Mg+2 + D[14C][18O]3- = MgD[14C][18O]3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_D_MgHCO3+/HCO3- 1
-add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + TCO3- = MgTCO3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_T_MgHCO3+/HCO3- 1
Mg+2 + TCO2[18O]- = MgTCO2[18O]+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_T_MgHCO3+/HCO3- 1
-add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
#Mg+2 + TCO[18O]2- = MgTCO[18O]2+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
#Mg+2 + TC[18O]3- = MgTC[18O]3+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Mg+2 + T[13C]O3- = MgT[13C]O3+
-add_logk Log_K_MgHCO3+
-add_logk Log_alpha_T_MgHCO3+/HCO3- 1
-add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
#Mg+2 + T[13C]O2[18O]- = MgT[13C]O2[18O]+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
#Mg+2 + T[13C]O[18O]2- = MgT[13C]O[18O]2+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
#Mg+2 + T[13C][18O]3- = MgT[13C][18O]3+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
#Mg+2 + T[14C]O3- = MgT[14C]O3+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
#Mg+2 + T[14C]O2[18O]- = MgT[14C]O2[18O]+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1
#Mg+2 + T[14C]O[18O]2- = MgT[14C]O[18O]2+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2
#Mg+2 + T[14C][18O]3- = MgT[14C][18O]3+
# -add_logk Log_K_MgHCO3+
# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1
# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3
Na+ + HCO3- = NaHCO3
-add_logk Log_K_NaHCO3
Na+ + HCO2[18O]- = NaHCO2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
Na+ + HCO[18O]2- = NaHCO[18O]2
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_18O_NaHCO3/HCO3- 2
Na+ + HC[18O]3- = NaHC[18O]3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + H[13C]O3- = NaH[13C]O3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
Na+ + H[13C]O2[18O]- = NaH[13C]O2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
Na+ + H[13C]O[18O]2- = NaH[13C]O[18O]2
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 2
Na+ + H[13C][18O]3- = NaH[13C][18O]3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + H[14C]O3- = NaH[14C]O3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
Na+ + H[14C]O2[18O]- = NaH[14C]O2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
Na+ + H[14C]O[18O]2- = NaH[14C]O[18O]2
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 2
Na+ + H[14C][18O]3- = NaH[14C][18O]3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + DCO3- = NaDCO3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
Na+ + DCO2[18O]- = NaDCO2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
Na+ + DCO[18O]2- = NaDCO[18O]2
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 2
Na+ + DC[18O]3- = NaDC[18O]3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + D[13C]O3- = NaD[13C]O3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
Na+ + D[13C]O2[18O]- = NaD[13C]O2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
Na+ + D[13C]O[18O]2- = NaD[13C]O[18O]2
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 2
Na+ + D[13C][18O]3- = NaD[13C][18O]3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + D[14C]O3- = NaD[14C]O3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
Na+ + D[14C]O2[18O]- = NaD[14C]O2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
Na+ + D[14C]O[18O]2- = NaD[14C]O[18O]2
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 2
Na+ + D[14C][18O]3- = NaD[14C][18O]3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_D_NaHCO3/HCO3- 1
-add_logk Log_alpha_14C_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + TCO3- = NaTCO3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_T_NaHCO3/HCO3- 1
Na+ + TCO2[18O]- = NaTCO2[18O]
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_T_NaHCO3/HCO3- 1
-add_logk Log_alpha_18O_NaHCO3/HCO3- 1
#Na+ + TCO[18O]2- = NaTCO[18O]2
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 2
#Na+ + TC[18O]3- = NaTC[18O]3
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Na+ + T[13C]O3- = NaT[13C]O3
-add_logk Log_K_NaHCO3
-add_logk Log_alpha_T_NaHCO3/HCO3- 1
-add_logk Log_alpha_13C_NaHCO3/HCO3- 1
#Na+ + T[13C]O2[18O]- = NaT[13C]O2[18O]
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_13C_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 1
#Na+ + T[13C]O[18O]2- = NaT[13C]O[18O]2
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_13C_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 2
#Na+ + T[13C][18O]3- = NaT[13C][18O]3
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_13C_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 3
#Na+ + T[14C]O3- = NaT[14C]O3
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1
#Na+ + T[14C]O2[18O]- = NaT[14C]O2[18O]
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 1
#Na+ + T[14C]O[18O]2- = NaT[14C]O[18O]2
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 2
#Na+ + T[14C][18O]3- = NaT[14C][18O]3
# -add_logk Log_K_NaHCO3
# -add_logk Log_alpha_T_NaHCO3/HCO3- 1
# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1
# -add_logk Log_alpha_18O_NaHCO3/HCO3- 3
Ca+2 + CO3-2 = CaCO3
-add_logk Log_K_CaCO3
Ca+2 + CO2[18O]-2 = CaCO2[18O]
-add_logk Log_K_CaCO3
-add_logk Log_alpha_18O_CaCO3/CO3-2 1
Ca+2 + CO[18O]2-2 = CaCO[18O]2
-add_logk Log_K_CaCO3
-add_logk Log_alpha_18O_CaCO3/CO3-2 2
Ca+2 + C[18O]3-2 = CaC[18O]3
-add_logk Log_K_CaCO3
-add_logk Log_alpha_18O_CaCO3/CO3-2 3
Ca+2 + [13C]O3-2 = Ca[13C]O3
-add_logk Log_K_CaCO3
-add_logk Log_alpha_13C_CaCO3/CO3-2 1
Ca+2 + [13C]O2[18O]-2 = Ca[13C]O2[18O]
-add_logk Log_K_CaCO3
-add_logk Log_alpha_13C_CaCO3/CO3-2 1
-add_logk Log_alpha_18O_CaCO3/CO3-2 1
Ca+2 + [13C]O[18O]2-2 = Ca[13C]O[18O]2
-add_logk Log_K_CaCO3
-add_logk Log_alpha_13C_CaCO3/CO3-2 1
-add_logk Log_alpha_18O_CaCO3/CO3-2 2
Ca+2 + [13C][18O]3-2 = Ca[13C][18O]3
-add_logk Log_K_CaCO3
-add_logk Log_alpha_13C_CaCO3/CO3-2 1
-add_logk Log_alpha_18O_CaCO3/CO3-2 3
Ca+2 + [14C]O3-2 = Ca[14C]O3
-add_logk Log_K_CaCO3
-add_logk Log_alpha_14C_CaCO3/CO3-2 1
Ca+2 + [14C]O2[18O]-2 = Ca[14C]O2[18O]
-add_logk Log_K_CaCO3
-add_logk Log_alpha_14C_CaCO3/CO3-2 1
-add_logk Log_alpha_18O_CaCO3/CO3-2 1
Ca+2 + [14C]O[18O]2-2 = Ca[14C]O[18O]2
-add_logk Log_K_CaCO3
-add_logk Log_alpha_14C_CaCO3/CO3-2 1
-add_logk Log_alpha_18O_CaCO3/CO3-2 2
Ca+2 + [14C][18O]3-2 = Ca[14C][18O]3
-add_logk Log_K_CaCO3
-add_logk Log_alpha_14C_CaCO3/CO3-2 1
-add_logk Log_alpha_18O_CaCO3/CO3-2 3
Mg+2 + CO3-2 = MgCO3
-add_logk Log_K_MgCO3
Mg+2 + CO2[18O]-2 = MgCO2[18O]
-add_logk Log_K_MgCO3
-add_logk Log_alpha_18O_MgCO3/CO3-2 1
Mg+2 + CO[18O]2-2 = MgCO[18O]2
-add_logk Log_K_MgCO3
-add_logk Log_alpha_18O_MgCO3/CO3-2 2
Mg+2 + C[18O]3-2 = MgC[18O]3
-add_logk Log_K_MgCO3
-add_logk Log_alpha_18O_MgCO3/CO3-2 3
Mg+2 + [13C]O3-2 = Mg[13C]O3
-add_logk Log_K_MgCO3
-add_logk Log_alpha_13C_MgCO3/CO3-2 1
Mg+2 + [13C]O2[18O]-2 = Mg[13C]O2[18O]
-add_logk Log_K_MgCO3
-add_logk Log_alpha_13C_MgCO3/CO3-2 1
-add_logk Log_alpha_18O_MgCO3/CO3-2 1
Mg+2 + [13C]O[18O]2-2 = Mg[13C]O[18O]2
-add_logk Log_K_MgCO3
-add_logk Log_alpha_13C_MgCO3/CO3-2 1
-add_logk Log_alpha_18O_MgCO3/CO3-2 2
Mg+2 + [13C][18O]3-2 = Mg[13C][18O]3
-add_logk Log_K_MgCO3
-add_logk Log_alpha_13C_MgCO3/CO3-2 1
-add_logk Log_alpha_18O_MgCO3/CO3-2 3
Mg+2 + [14C]O3-2 = Mg[14C]O3
-add_logk Log_K_MgCO3
-add_logk Log_alpha_14C_MgCO3/CO3-2 1
Mg+2 + [14C]O2[18O]-2 = Mg[14C]O2[18O]
-add_logk Log_K_MgCO3
-add_logk Log_alpha_14C_MgCO3/CO3-2 1
-add_logk Log_alpha_18O_MgCO3/CO3-2 1
Mg+2 + [14C]O[18O]2-2 = Mg[14C]O[18O]2
-add_logk Log_K_MgCO3
-add_logk Log_alpha_14C_MgCO3/CO3-2 1
-add_logk Log_alpha_18O_MgCO3/CO3-2 2
Mg+2 + [14C][18O]3-2 = Mg[14C][18O]3
-add_logk Log_K_MgCO3
-add_logk Log_alpha_14C_MgCO3/CO3-2 1
-add_logk Log_alpha_18O_MgCO3/CO3-2 3
Na+ + CO3-2 = NaCO3-
-add_logk Log_K_NaCO3-
Na+ + CO2[18O]-2 = NaCO2[18O]-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_18O_NaCO3-/CO3-2 1
Na+ + CO[18O]2-2 = NaCO[18O]2-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_18O_NaCO3-/CO3-2 2
Na+ + C[18O]3-2 = NaC[18O]3-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_18O_NaCO3-/CO3-2 3
Na+ + [13C]O3-2 = Na[13C]O3-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_13C_NaCO3-/CO3-2 1
Na+ + [13C]O2[18O]-2 = Na[13C]O2[18O]-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_13C_NaCO3-/CO3-2 1
-add_logk Log_alpha_18O_NaCO3-/CO3-2 1
Na+ + [13C]O[18O]2-2 = Na[13C]O[18O]2-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_13C_NaCO3-/CO3-2 1
-add_logk Log_alpha_18O_NaCO3-/CO3-2 2
Na+ + [13C][18O]3-2 = Na[13C][18O]3-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_13C_NaCO3-/CO3-2 1
-add_logk Log_alpha_18O_NaCO3-/CO3-2 3
Na+ + [14C]O3-2 = Na[14C]O3-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_14C_NaCO3-/CO3-2 1
Na+ + [14C]O2[18O]-2 = Na[14C]O2[18O]-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_14C_NaCO3-/CO3-2 1
-add_logk Log_alpha_18O_NaCO3-/CO3-2 1
Na+ + [14C]O[18O]2-2 = Na[14C]O[18O]2-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_14C_NaCO3-/CO3-2 1
-add_logk Log_alpha_18O_NaCO3-/CO3-2 2
Na+ + [14C][18O]3-2 = Na[14C][18O]3-
-add_logk Log_K_NaCO3-
-add_logk Log_alpha_14C_NaCO3-/CO3-2 1
-add_logk Log_alpha_18O_NaCO3-/CO3-2 3
Ca+2 + OH- = CaOH+
-add_logk Log_K_CaOH+
Ca+2 + [18O]H- = Ca[18O]H+
-add_logk Log_K_CaOH+
-add_logk Log_alpha_18O_CaOH+/OH- 1
Ca+2 + OD- = CaOD+
-add_logk Log_K_CaOH+
-add_logk Log_alpha_D_CaOH+/OH- 1
Ca+2 + [18O]D- = Ca[18O]D+
-add_logk Log_K_CaOH+
-add_logk Log_alpha_D_CaOH+/OH- 1
-add_logk Log_alpha_18O_CaOH+/OH- 1
Ca+2 + OT- = CaOT+
-add_logk Log_K_CaOH+
-add_logk Log_alpha_T_CaOH+/OH- 1
Ca+2 + [18O]T- = Ca[18O]T+
-add_logk Log_K_CaOH+
-add_logk Log_alpha_T_CaOH+/OH- 1
-add_logk Log_alpha_18O_CaOH+/OH- 1
Mg+2 + OH- = MgOH+
-add_logk Log_K_MgOH+
Mg+2 + [18O]H- = Mg[18O]H+
-add_logk Log_K_MgOH+
-add_logk Log_alpha_18O_MgOH+/OH- 1
Mg+2 + OD- = MgOD+
-add_logk Log_K_MgOH+
-add_logk Log_alpha_D_MgOH+/OH- 1
Mg+2 + [18O]D- = Mg[18O]D+
-add_logk Log_K_MgOH+
-add_logk Log_alpha_D_MgOH+/OH- 1
-add_logk Log_alpha_18O_MgOH+/OH- 1
Mg+2 + OT- = MgOT+
-add_logk Log_K_MgOH+
-add_logk Log_alpha_T_MgOH+/OH- 1
Mg+2 + [18O]T- = Mg[18O]T+
-add_logk Log_K_MgOH+
-add_logk Log_alpha_T_MgOH+/OH- 1
-add_logk Log_alpha_18O_MgOH+/OH- 1
Na+ + OH- = NaOH
-add_logk Log_K_NaOH
Na+ + [18O]H- = Na[18O]H
-add_logk Log_K_NaOH
-add_logk Log_alpha_18O_NaOH/OH- 1
Na+ + OD- = NaOD
-add_logk Log_K_NaOH
-add_logk Log_alpha_D_NaOH/OH- 1
Na+ + [18O]D- = Na[18O]D
-add_logk Log_K_NaOH
-add_logk Log_alpha_D_NaOH/OH- 1
-add_logk Log_alpha_18O_NaOH/OH- 1
Na+ + OT- = NaOT
-add_logk Log_K_NaOH
-add_logk Log_alpha_T_NaOH/OH- 1
Na+ + [18O]T- = Na[18O]T
-add_logk Log_K_NaOH
-add_logk Log_alpha_T_NaOH/OH- 1
-add_logk Log_alpha_18O_NaOH/OH- 1
K+ + OH- = KOH
-add_logk Log_K_KOH
K+ + [18O]H- = K[18O]H
-add_logk Log_K_KOH
-add_logk Log_alpha_18O_KOH/OH- 1
K+ + OD- = KOD
-add_logk Log_K_KOH
-add_logk Log_alpha_D_KOH/OH- 1
K+ + [18O]D- = K[18O]D
-add_logk Log_K_KOH
-add_logk Log_alpha_D_KOH/OH- 1
-add_logk Log_alpha_18O_KOH/OH- 1
K+ + OT- = KOT
-add_logk Log_K_KOH
-add_logk Log_alpha_T_KOH/OH- 1
K+ + [18O]T- = K[18O]T
-add_logk Log_K_KOH
-add_logk Log_alpha_T_KOH/OH- 1
-add_logk Log_alpha_18O_KOH/OH- 1
CALCULATE_VALUES
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(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
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(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(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)_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(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(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{O,[18O]}","[18O]")
40 total_16O = sum_species("{H,D,T}2{O,[18O]}","O")
50 if (total_16O <= 0) THEN GOTO 100
60 ratio = total_18O/total_16O
100 save ratio
-end
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(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(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
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(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
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
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(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") + TOT("[13C]") + TOT("[14C]")
50 ratio = total_14C/total_C
100 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(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)_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(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
Alpha_18O_CO2(aq)/CO2(g)
-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(aq)")
60 r2 = CALC_VALUE("R(18O)_CO2(g)")
70 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 (GAS("CO2(g)") <= 0) THEN GOTO 1000
40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000
50 r1 = CALC_VALUE("R(13C)_CO2(aq)")
60 r2 = CALC_VALUE("R(13C)_CO2(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_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_D_H2O(l)/H2O(g)
-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(l)")
50 r2 = CALC_VALUE("R(D)_H2O(g)")
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(l)/H2O(g)
-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(l)")
50 r2 = CALC_VALUE("R(18O)_H2O(g)")
60 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
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_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
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_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_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_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_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_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_13C_CO2(aq)/Calcite
-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)_CO2(aq)")
50 r2 = CALC_VALUE("R(13C)_Calcite")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
Alpha_18O_CO2(aq)/Calcite
-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)_CO2(aq)")
50 r2 = CALC_VALUE("R(18O)_Calcite")
60 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
#
# Methane
#
SOLUTION_MASTER_SPECIES
C(-4) CH4 0 CH4
[13C](-4) [13C]H4 0 [13C]H4
ISOTOPES
C
-isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite
ISOTOPE_RATIOS
R(13C)_CH4(aq) [13C]
R(13C)_CH4(g) [13C]
R(D)_CH4(aq) D
R(D)_CH4(g) D
ISOTOPE_ALPHAS
Alpha_13C_CH4(aq)/CH4(g) Log_alpha_13C_CH4(aq)/CH4(g)
Alpha_D_CH4(aq)/CH4(g) Log_alpha_D_CH4(aq)/CH4(g)
Alpha_13C_CH4(aq)/CO3-2 Log_alpha_13C_CH4(aq)/CO3-2
Alpha_D_CH4(aq)/H3O+ Log_alpha_D_CH4(aq)/H3O+
CALCULATE_VALUES
R(13C)_CH4(aq)
-start
10 ratio = -9999.999
20 if (TOT("[13C]") <= 0) THEN GOTO 100
30 total_13C = sum_species("{C,[13C]}{H,D}4","[13C]")
40 total_C = sum_species("{C,[13C]}{H,D}4","C")
50 if (total_C <= 0) THEN GOTO 100
60 ratio = total_13C/total_C
100 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("{C,[13C]}{H,D,T}4", "[13C]")
50 total_C = SUM_GAS("{C,[13C]}{H,D,T}4", "C")
60 if (total_C <= 0) THEN GOTO 1000
70 ratio = total_13C/total_C
1000 save ratio
-end
R(D)_CH4(aq)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{C,[13C]}{H,D}4","D")
40 total_H = sum_species("{C,[13C]}{H,D}4","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
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]}{H,D,T}4", "D")
50 total_H = SUM_GAS("{C,[13C]}{H,D,T}4", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-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_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_13C_CH4(aq)/CO3-2
-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)_CO3-2")
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(aq)/H3O+
-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)_H3O+")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
NAMED_EXPRESSIONS
Log_KH_CH4(g) CH4 = CH4
log_k -2.860
delta_h -3.373 kcal
Log_K_CH4 CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O
log_k 41.071
delta_h -61.039 kcal
Log_alpha_13C_CH4(aq)/CH4(g)
-ln_alpha1000 0.0
Log_alpha_D_CH4(aq)/CH4(g)
-ln_alpha1000 0.0
Log_alpha_13C_CH4(aq)/CO3-2
-ln_alpha1000 0.0
Log_alpha_D_CH4(aq)/H3O+
-ln_alpha1000 0.0
SOLUTION_SPECIES
CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O
-add_logk Log_K_CH4
CH4 + H2DO+ = CH3D + H3O+
log_k 0.124938736682999329 # log10(4/3)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0
# CO3-2 + 9 H3O+ + H2DO+ + 8 e- = CH3D + 13 H2O
# log_k 0.124938736682999329 # log10(4/3)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0
CH4 + HD2O+ = CH2D2 + H3O+
log_k 0.301029995663981198 # log10(2)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0
# CO3-2 + 9 H3O+ + HD2O+ + 8 e- = CH2D2 + 13 H2O
# log_k 0.301029995663981198 # log10(2)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0
CH4 + D3O+ = CHD3 + H3O+
log_k 0.602059991327962396 # log10(4)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0
# CO3-2 + 9 H3O+ + D3O+ + 8 e- = CHD3 + 13 H2O
# log_k 0.602059991327962396 # log10(4)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0
CH4 + 4H2DO+ = CD4 + 4H3O+
log_k -1.908485018878649742 # -4*log10(3)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0
# CO3-2 + 6 H3O+ + 4H2DO+ + 8 e- = CD4 + 13 H2O
# log_k -1.908485018878649742 # -4*log10(3)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0
[13C]O3-2 + 10 H3O+ + 8 e- = [13C]H4 + 13 H2O
-add_logk Log_K_CH4
-add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
CH4 + [13C]O3-2 + H2DO+ = [13C]H3D + CO3-2 + H3O+
log_k 0.124938736682999329 # log10(4/3)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0
-add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
-mole_balance [13C](-4)H3D
# [13C]O3-2 + 9 H3O+ + H2DO+ + 8 e- = [13C]H3D + 13 H2O
# log_k 0.124938736682999329 # log10(4/3)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0
CH4 + [13C]O3-2 + HD2O+ = [13C]H2D2 + CO3-2 + H3O+
log_k 0.301029995663981198 # log10(2)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0
-add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
-mole_balance [13C](-4)H2D2
# [13C]O3-2 + 9 H3O+ + HD2O+ + 8 e- = [13C]H2D2 + 13 H2O
# log_k 0.301029995663981198 # log10(2)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0
CH4 + [13C]O3-2 + D3O+ = [13C]HD3 + CO3-2 + H3O+
log_k 0.602059991327962396 # log10(4)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0
-add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
-mole_balance [13C](-4)HD3
# [13C]O3-2 + 9 H3O+ + D3O+ + 8 e- = [13C]HD3 + 13 H2O
# log_k 0.602059991327962396 # log10(4)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0
CH4 + 4H2DO+ + [13C]O3-2 = [13C]D4 + CO3-2 + 4H3O+
log_k -1.908485018878649742 # -4*log10(3)
-add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0
-add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
# [13C]O3-2 + 6 H3O+ + 4H2DO+ + 8 e- = [13C]D4 + 13 H2O
# log_k -1.908485018878649742 # -4*log10(3)
# -add_logk Log_K_CH4
# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0
# -add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0
-mole_balance [13C](-4)D4
PHASES
CH4(g)
CH4 = CH4
-add_logk Log_KH_CH4(g) 1.0
CH3D(g)
CH3D = CH3D
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 1.0
CH2D2(g)
CH2D2 = CH2D2
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 2.0
CHD3(g)
CHD3 = CHD3
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 3.0
CD4(g)
CD4 = CD4
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 4.0
[13C]H4(g)
[13C]H4 = [13C]H4
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0
[13C]H3D(g)
[13C]H3D = [13C]H3D
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 1.0
[13C]H2D2(g)
[13C]H2D2 = [13C]H2D2
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 2.0
[13C]HD3(g)
[13C]HD3 = [13C]HD3
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 3.0
[13C]D4(g)
[13C]D4 = [13C]D4
-add_logk Log_KH_CH4(g) 1.0
-add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0
-add_logk Log_alpha_D_CH4(aq)/CH4(g) 4.0
#Hydrogen redox
SOLUTION_MASTER_SPECIES
D(1) D2O 0 18 18
D(0) HD 0 18 18
ISOTOPE_RATIOS
R(D)_H2(aq) D
R(D)_H2(g) D
ISOTOPE_ALPHAS
Alpha_D_H2(aq)/H2(g) Log_alpha_D_H2(aq)/H2(g)
Alpha_D_H2(aq)/H3O+ Log_alpha_D_H2(aq)/H3O+
CALCULATE_VALUES
R(D)_H2(aq)
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("{H,D}2","D")
40 total_H = sum_species("{H,D}2","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
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
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_D_H2(aq)/H3O+
-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)_H3O+")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
NAMED_EXPRESSIONS
Log_KH_H2(g) H2 = H2
log_k -3.150
delta_h -1.759 kcal
Log_K_H2 2 H3O+ + 2 e- = H2 + 2H2O
log_k -3.15
delta_h -1.759 kcal
Log_alpha_D_H2(aq)/H2(g) #
-ln_alpha1000 0.0
Log_alpha_D_H2(aq)/H3O+ #
-ln_alpha1000 0.0
SOLUTION_SPECIES
H3O+ + H2DO+ + 2e- = HD + 2H2O
log_k -0.176091259055 1.0 # -log10(1.5)
-add_logk Log_K_H2
-add_logk Log_alpha_D_H2(aq)/H3O+ 1.0
-mole_balance H(0)D(0)
H2 + HD2O+ = D2 + H3O+
log_k -0.477121254719 1.0 # -log10(3)
-add_logk Log_alpha_D_H2(aq)/H3O+ 2.0
-mole_balance D(0)2
# H3O+ + HD2O+ + 2e- = D2 + 2H2O
# log_k -0.477121254719 1.0 # -log10(3)
# -add_logk Log_K_H2
# -add_logk Log_alpha_D_H2(aq)/H3O+ 2.0
PHASES
H2(g)
H2 = H2
-add_logk Log_KH_H2(g)
HD(g)
HD = HD
-add_logk Log_KH_H2(g)
-add_logk Log_alpha_D_H2(aq)/H2(g) 1.0
D2(g)
D2 = D2
-add_logk Log_KH_H2(g)
-add_logk Log_alpha_D_H2(aq)/H2(g) 2.0
#Oxygen redox
SOLUTION_MASTER_SPECIES
[18O](-2) H2[18O] 0 18 18
[18O](0) O[18O] 0 18 18
ISOTOPE_RATIOS
R(18O)_O2(aq) [18O]
R(18O)_O2(g) [18O]
ISOTOPE_ALPHAS
Alpha_18O_O2(aq)/O2(g) Log_alpha_18O_O2(aq)/O2(g)
Alpha_18O_O2(aq)/H3O+ Log_alpha_18O_O2(aq)/H3O+
CALCULATE_VALUES
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
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
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(aq)/H3O+
-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)_H3O+")
70 if (r2 <= 0) THEN GOTO 1000
80 if (r1 <= -9999) THEN GOTO 1000
90 alpha = r1/r2
1000 save alpha
-end
NAMED_EXPRESSIONS
Log_KH_O2(g) O2(g) = O2(aq)
log_k -2.960
delta_h -1.844 kcal
Log_K_O2 6 H2O = O2 + 4 H3O+ + 4 e-
log_k -86.08
delta_h 134.79 kcal
Log_alpha_18O_O2(aq)/O2(g)
-ln_alpha1000 0.0
Log_alpha_18O_O2(aq)/H3O+
-ln_alpha1000 0.0
SOLUTION_SPECIES
6H2O + H3[18O]+ = O[18O] + 5H3O+ + 4e-
log_k 0.301029995663 # log10(2)
-add_logk Log_K_O2
-add_logk Log_alpha_18O_O2(aq)/H3O+ 1.0
-mole_balance O(0)[18O](0)
O2 + 2H3[18O]+ = [18O]2 + 2H3O+
-add_logk Log_alpha_18O_O2(aq)/H3O+ 2.0
-mole_balance [18O](0)2
# 6H2O + 2H3[18O]+ = [18O]2 + 6H3O+ + 4e-
# -add_logk Log_K_O2
# -add_logk Log_alpha_18O_O2(aq)/H3O+ 2.0
PHASES
O2(g)
O2 = O2
-add_logk Log_KH_O2(g)
O[18O](g)
O[18O] = O[18O]
-add_logk Log_KH_O2(g)
-add_logk Log_alpha_18O_O2(aq)/O2(g) 1.0
[18O]2(g)
[18O]2 = [18O]2
-add_logk Log_KH_O2(g)
-add_logk Log_alpha_18O_O2(aq)/O2(g) 2.0
#
# Sulfur system
#
SOLUTION_MASTER_SPECIES
[34S] [34S]O4-2 0 [34S]O4 33.967
[34S](6) [34S]O4-2 0 [34S]O4
[34S](-2) H[34S]- 0 H[34S]
ISOTOPES
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
ISOTOPE_RATIOS
R(34S)_SO4-2 [34S]
R(34S)_HSO4- [34S]
R(34S)_HS- [34S]
R(34S)_H2S(aq) [34S]
R(34S)_H2S(g) [34S]
R(D)_HSO4- D
R(D)_HS- D
R(D)_H2S(aq) D
R(D)_H2S(g) D
R(34S)_Gypsum [34S]
R(34S)_Anhydrite [34S]
R(D)_Gypsum D
ISOTOPE_ALPHAS
Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2
Alpha_34S_H2S(aq)/H2S(g) Log_alpha_34S_H2S(aq)/H2S(g)
Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2
Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS-
# Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS-
Alpha_D_H2S(aq)/H2S(g) Log_alpha_D_H2S(aq)/H2S(g)
Alpha_D_H2S(aq)/HS- Log_alpha_D_H2S(aq)/HS-
# Alpha_D_H2S(aq)/H3O+ Log_alpha_D_H2S(aq)/H3O+
# Alpha_D_HS-/H3O+ Log_alpha_D_HS-/H3O+
CALCULATE_VALUES
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
R(34S)_HSO4-
-start
10 ratio = -9999.999
20 if (TOT("[34S]") <= 0) THEN GOTO 100
30 total_34S = sum_species("*{H,D,T}{S,[34S]}O4*","[34S]")
40 total_S = sum_species("*{H,D,T}{S,[34S]}O4*","S")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
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
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]") - sum_species("*{H,D,T}2[34S]O4*","[34S]")
40 total_S = sum_species("*{H,D,T}2S*","S") - sum_species("*{H,D,T}2SO4*","S")
50 if (total_S <= 0) THEN GOTO 100
60 ratio = total_34S/total_S
100 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
R(D)_HSO4-
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 100
30 total_D = sum_species("*{H,D,T}{S,[34S]}O4*","D")
40 total_H = sum_species("*{H,D,T}{S,[34S]}O4*","H")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
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(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*","S")
50 if (total_H <= 0) THEN GOTO 100
60 ratio = total_D/total_H
100 save ratio
-end
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
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
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
Alpha_34S_H2S(aq)/H2S(g)
-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(aq)")
60 r2 = CALC_VALUE("R(34S)_H2S(g)")
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
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
Alpha_D_H2S(aq)/H2S(g)
-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)_H2S(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_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
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
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
R(D)_Gypsum
-start
10 ratio = -9999.999
20 if (TOT("D") <= 0) THEN GOTO 1000
30 if (S_S("Gypsum") <= 0) THEN GOTO 1000
40 total_D = SUM_S_S("Gypsum", "D")
50 total_H = SUM_S_S("Gypsum", "H")
60 if (total_H <= 0) THEN GOTO 1000
70 ratio = total_D/total_H
1000 save ratio
-end
NAMED_EXPRESSIONS
Log_KH_H2S(g) H2S = H2S
log_k -0.997
delta_h -4.570 kcal
Log_K_SO4-2_HSO4- 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
Log_K_SO4-2_HS- SO4-2 + 9 H3O+ + 8 e- = HS- + 4 H2O
log_k 33.65
delta_h -60.140 kcal
Log_K_HS-_H2S HS- + H3O+ = H2S
log_k 6.994
delta_h -5.300 kcal
-analytical -11.17 0.02386 3279.0
Log_K_HS-_S-2 HS- + H2O = S-2 + H3O+
log_k -12.918
delta_h 12.1 kcal
Log_alpha_34S_HSO4-/SO4-2
-ln_alpha1000 0.0
Log_alpha_D_HSO4-/H3O+
-ln_alpha1000 0.0
Log_alpha_34S_HS-/SO4-2
-ln_alpha1000 0.0
Log_alpha_D_HS-/H3O+
-ln_alpha1000 0.0
Log_alpha_D_H2S(aq)/HS-
-ln_alpha1000 0.0
Log_alpha_34S_H2S(aq)/HS-
-ln_alpha1000 0.0
Log_alpha_34S_S-2/HS-
-ln_alpha1000 0.0
Log_alpha_34S_H2S(aq)/H2S(g)
-ln_alpha1000 0.0
Log_alpha_D_H2S(aq)/H2S(g)
-ln_alpha1000 0.0
Log_K_Gypsum
log_k -4.580
delta_h -0.109 kcal
-analytic 68.2401 0.0 -3221.51 -25.0627
Log_alpha_34S_SO4-2/Gypsum
-ln_alpha1000 0.0
Log_K_Anhydrite
log_k -4.360
delta_h -1.710 kcal
-analytic 197.52 0.0 -8669.8 -69.835
Log_alpha_34S_SO4-2/Anhydrite
-ln_alpha1000 0.0
Log_alpha_D_H2O/Gypsum
-ln_alpha1000 0.0
SOLUTION_SPECIES
SO4-2 + H3O+ = HSO4- + H2O
-add_logk Log_K_SO4-2_HSO4-
SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O
-add_logk Log_K_SO4-2_HS-
-gamma 3.5000 0.0000
HS- + H3O+ = H2S + H2O
-add_logk Log_K_HS-_H2S
HS- + H2O = S-2 + H3O+
-add_logk Log_K_HS-_S-2
-gamma 5.0000 0.0000
[34S]O4-2 = [34S]O4-2
-log_k 0.0
-gamma 5.0000 -0.0400
[34S]O4-2 + H3O+ = H[34S]O4- + H2O
-add_logk Log_K_SO4-2_HSO4- 1.0
-add_logk Log_alpha_34S_HSO4-/SO4-2 1.0
SO4-2 + H2DO+ = DSO4- + H2O
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_SO4-2_HSO4- 1.0
-add_logk Log_alpha_D_HSO4-/H3O+ 1.0
[34S]O4-2 + H2DO+ = D[34S]O4- + H2O
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_SO4-2_HSO4- 1.0
-add_logk Log_alpha_D_HSO4-/H3O+ 1.0
-add_logk Log_alpha_34S_HSO4-/SO4-2 1.0
[34S]O4-2 + 9 H3O+ + 8 e- = H[34S]- + 13 H2O
-add_logk Log_K_SO4-2_HS- 1.0
-add_logk Log_alpha_34S_HS-/SO4-2 1.0
-gamma 3.5000 0.0000
HS- + H2DO+ = DS- + H3O+
log_k -0.477121254719 # -log10(3)
-add_logk Log_alpha_D_HS-/H3O+ 1.0
-mole_balance DS(-2)
-gamma 3.5000 0.0000
H2DO+ + HS- + [34S]O4-2 = D[34S]- + H3O+ + SO4-2
log_k -0.477121254719 # -log10(3)
-add_logk Log_alpha_D_HS-/H3O+ 1.0
-add_logk Log_alpha_34S_HS-/SO4-2 1.0
-gamma 3.5000 0.0000
-mole_balance D[34S](-2)
DS- + H3O+ = HDS + H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_K_HS-_H2S 1.0
-add_logk Log_alpha_D_H2S(aq)/HS- 1.0
-mole_balance HDS(-2)
DS- + H2DO+ = D2S + H2O
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_HS-_H2S 1.0
-add_logk Log_alpha_D_H2S(aq)/HS- 2.0
-add_logk Log_alpha_D_HS-/H3O+ 1.0
-mole_balance D2S(-2)
H[34S]- + H3O+ = H2[34S] + H2O
-add_logk Log_K_HS-_H2S 1.0
-add_logk Log_alpha_34S_H2S(aq)/HS- 1.0
-mole_balance H2[34S](-2)
D[34S]- + H3O+ = HD[34S] + H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_K_HS-_H2S 1.0
-add_logk Log_alpha_34S_H2S(aq)/HS- 1.0
-add_logk Log_alpha_D_H2S(aq)/HS- 1.0
-mole_balance HD[34S](-2)
D[34S]- + H2DO+ = D2[34S] + H2O
log_k -0.477121254719 # -log10(3)
-add_logk Log_K_HS-_H2S 1.0
-add_logk Log_alpha_D_H2S(aq)/HS- 2.0
-add_logk Log_alpha_D_HS-/H3O+ 1.0
-add_logk Log_alpha_34S_H2S(aq)/HS- 1.0
-mole_balance D2[34S](-2)
H[34S]- + H2O = [34S]-2 + H3O+
-add_logk Log_K_HS-_S-2 1.0
-add_logk Log_alpha_34S_S-2/HS- 1.0
-gamma 5.0000 0.0000
Ca+2 + [34S]O4-2 = Ca[34S]O4
log_k 2.300
delta_h 1.650 kcal
Ca+2 + H[34S]O4- = CaH[34S]O4+
log_k 1.08
Ca+2 + DSO4- = CaDSO4+
log_k 1.08
Mg+2 + [34S]O4-2 = Mg[34S]O4
log_k 2.370
delta_h 4.550 kcal
Na+ + [34S]O4-2 = Na[34S]O4-
log_k 0.700
delta_h 1.120 kcal
K+ + [34S]O4-2 = K[34S]O4-
log_k 0.850
delta_h 2.250 kcal
-analytical 3.106 0.0 -673.6
PHASES
H2[34S](g)
H2[34S] = H2[34S]
-add_logk Log_KH_H2S(g) 1.0
-add_logk Log_alpha_34S_H2S(aq)/H2S(g) 1.0
HDS(g)
HDS = HDS
-add_logk Log_KH_H2S(g) 1.0
-add_logk Log_alpha_D_H2S(aq)/H2S(g) 1.0
D2S(g)
D2S = D2S
-add_logk Log_KH_H2S(g) 1.0
-add_logk Log_alpha_D_H2S(aq)/H2S(g) 2.0
HD[34S](g)
HD[34S] = HD[34S]
-add_logk Log_KH_H2S(g) 1.0
-add_logk Log_alpha_34S_H2S(aq)/H2S(g) 1.0
-add_logk Log_alpha_D_H2S(aq)/H2S(g) 1.0
D2[34S](g)
D2[34S] = D2[34S]
-add_logk Log_KH_H2S(g) 1.0
-add_logk Log_alpha_34S_H2S(aq)/H2S(g) 1.0
-add_logk Log_alpha_D_H2S(aq)/H2S(g) 2.0
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
Ca[34S]O4:2H2O
Ca[34S]O4:2H2O = Ca+2 + [34S]O4-2 + 2 H2O
-add_logk Log_K_Gypsum
-add_logk Log_alpha_34S_SO4-2/Gypsum
Ca[34S]O4
Ca[34S]O4 = Ca+2 + [34S]O4-2
-add_logk Log_K_Anhydrite
-add_logk Log_alpha_34S_SO4-2/Anhydrite
CaSO4:H2O:HDO
CaSO4:H2O:HDO = Ca+2 + SO4-2 + H2O + HDO
-add_logk Log_K_Gypsum
-add_logk Log_alpha_D_H2O/Gypsum
#
# Nitrogen system
#
SOLUTION_MASTER_SPECIES
[15N] [15N]O3- 0 [15N]O3 15.00010897312
[15N](5) [15N]O3- 0 [15N]
[15N](3) [15N]O2- 0 [15N]
[15N](0) [15N]N 0 [15N]
[15N](-3) [15N]H4+ 0 [15N]
ISOTOPES
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
R(15N)_NO3- [15N]
R(15N)_N2 [15N]
R(15N)_NH3 [15N]
R(15N)_NH4+ [15N]
R(15N)_NH3(g) [15N]
R(D)_NH3 D
R(D)_NH4+ D
R(D)_NH3(g) D
ISOTOPE_ALPHAS
Alpha_15N_N2/NO3- Log_alpha_15N_N2/NO3-
Alpha_15N_NH4+/NO3- Log_alpha_15N_NH4+/NO3-
CALCULATE_VALUES
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
R(15N)_N2
-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
R(15N)_NH3
-start
10 ratio = -9999.999
20 if (TOT("[15N]") <= 0) THEN GOTO 100
30 total_15N = sum_species("{[15N],N}{H,D,T}3","[15N]")
40 total_N = sum_species("{[15N],N}{H,D,T}3","N")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
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],N}{H,D,T}4*","[15N]")
40 total_N = sum_species("*{[15N],N}{H,D,T}4*","N")
50 if (total_N <= 0) THEN GOTO 100
60 ratio = total_15N/total_N
100 save ratio
-end
R(D)_NH3
-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(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
Alpha_15N_N2/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")
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+/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
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
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
NAMED_EXPRESSIONS
Log_K_NO3-_N2 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
log_k 207.080
delta_h -312.130 kcal
Log_K_NH4+_NH3 NH4+ + H2O = NH3 + H3O+
log_k -9.252
delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
Log_K_NO3-_NH4+ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077
delta_h -187.055 kcal
Log_K_NO3-_NO2- NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O
log_k 28.570
delta_h -43.760 kcal
Log_KH_N2(g) N2(g) = N2
log_k -3.260
delta_h -1.358 kcal
Log_KH_NH3(g) NH3(g) = NH3
log_k 1.770
delta_h -8.170 kcal
Log_alpha_15N_N2/NO3-
-ln_alpha1000 0.0
Log_alpha_15N_NH4+/NO3-
-ln_alpha1000 0.0
Log_alpha_15N_N2/NO3-
-ln_alpha1000 0.0
Log_alpha_D_NH4+/H3O+
-ln_alpha1000 0.0
Log_alpha_15N_NO2-/NO3-
-ln_alpha1000 0.0
Log_alpha_15N_NH3/NH4+
-ln_alpha1000 0.0
Log_alpha_D_NH3/NH4+
-ln_alpha1000 0.0
Log_alpha_15N_N2(aq)_N2(g)
-ln_alpha1000 0.0
Log_alpha_15N_NH3(aq)_NH3(g)
-ln_alpha1000 0.0
Log_alpha_D_NH3(aq)_NH3(g)
-ln_alpha1000 0.0
SOLUTION_SPECIES
NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O
-add_logk Log_K_NO3-_NO2- 1.0
# log_k 28.570
# delta_h -43.760 kcal
-gamma 3.0000 0.0000
2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O
-add_log_k Log_K_NO3-_N2 1.0
NH4+ + H2O = NH3 + H3O+
-add_log_k Log_K_NH4+_NH3 1.0
NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O
-add_log_k Log_K_NO3-_NH4+ 1.0
-gamma 2.5000 0.0000
NH4+ + SO4-2 = NH4SO4-
log_k 1.11
[15N]O3- = [15N]O3-
-log_k 0.0
-gamma 3.0000 0.0000
NO3- + [15N]O3- + 12H3O+ + 10e- = [15N]N + 18H2O
log_k 0.301029995663 # log10(2)
-add_logk Log_K_NO3-_N2 1.0
-add_logk Log_alpha_15N_N2/NO3- 1.0
-mole_balance [15N](0)N(0)
N2 + 2[15N]O3- = [15N]2 + 2NO3-
-add_logk Log_alpha_15N_N2/NO3- 2.0
-mole_balance [15N](0)2
[15N]O3- + 10H3O+ + 8e- = [15N]H4+ + 13H2O
-add_logk Log_K_NO3-_NH4+ 1.0
-add_logk Log_alpha_15N_NH4+/NO3- 1.0
-mole_balance [15N](-3)H4
-gamma 2.5000 0.0000
[15N]O3- + 2 H3O+ + 2 e- = [15N]O2- + 3H2O
-add_logk Log_K_NO3-_NO2- 1.0
-add_logk Log_alpha_15N_NO2-/NO3- 1.0
delta_h -43.760 kcal
-gamma 3.0000 0.0000
2[15N]O3- + N2 = [15N]2 + 2NO3-
-add_logk Log_alpha_15N_N2/NO3- 2.0
-mole_balance [15N](0)2
NH4+ + H2DO+ = NH3D+ + H3O+
log_k 0.124938736682999329 # log10(4/3)
-add_logk Log_alpha_D_NH4+/H3O+ 1.0
-gamma 2.5000 0.0000
NH4+ + HD2O+ = NH2D2+ + H3O+
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_D_NH4+/H3O+ 2.0
-gamma 2.5000 0.0000
NH4+ + D3O+ = NHD3+ + H3O+
log_k 0.602059991327962396 # log10(4)
-add_logk Log_alpha_D_NH4+/H3O+ 3.0
-gamma 2.5000 0.0000
NH4+ + 4H2DO+ = ND4+ + 4H3O+
log_k -1.908485018878649742 # -4*(log10(3))
-add_logk Log_alpha_D_NH4+/H3O+ 4.0
-gamma 2.5000 0.0000
[15N]H4+ + H2O = [15N]H3 + H3O+
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_15N_NH3/NH4+ 1.0
NH3D+ + H2O = NH2D + H3O+
logk -0.124938736682999329 # log10(3/4)
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_D_NH3/NH4+ 1.0
NH2D2+ + H2O = NHD2 + H3O+
logk -0.301029995663 # log10(1/2)
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_D_NH3/NH4+ 2.0
NHD3+ + H2O = ND3 + H3O+
logk -0.6020599913279623960000 # log10(1/4)
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_D_NH3/NH4+ 3.0
[15N]H4+ + H2DO+ = [15N]H3D+ + H3O+
log_k 0.124938736682999329 # log10(4/3)
-add_logk Log_alpha_D_NH4+/H3O+ 1.0
-gamma 2.5000 0.0000
[15N]H4+ + HD2O+ = [15N]H2D2+ + H3O+
log_k 0.301029995663 # log10(2)
-add_logk Log_alpha_D_NH4+/H3O+ 2.0
-gamma 2.5000 0.0000
[15N]H4+ + D3O+ = [15N]HD3+ + H3O+
log_k 0.602059991327962396 # log10(4)
-add_logk Log_alpha_D_NH4+/H3O+ 3.0
-gamma 2.5000 0.0000
[15N]H4+ + 4H2DO+ = [15N]D4+ + 4H3O+
log_k -1.908485018878649742 # -4*(log10(3))
-add_logk Log_alpha_D_NH4+/H3O+ 4.0
-gamma 2.5000 0.0000
[15N]H3D+ + H2O = [15N]H2D + H3O+
logk -0.124938736682999329 # log10(3/4)
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_15N_NH3/NH4+ 1.0
-add_logk Log_alpha_D_NH3/NH4+ 1.0
[15N]H2D2+ + H2O = [15N]HD2 + H3O+
logk -0.301029995663 # log10(1/2)
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_15N_NH3/NH4+ 1.0
-add_logk Log_alpha_D_NH3/NH4+ 2.0
[15N]HD3+ + H2O = [15N]D3 + H3O+
logk -0.6020599913279623960000 # log10(1/4)
-add_logk Log_K_NH4+_NH3 1.0
-add_logk Log_alpha_15N_NH3/NH4+ 1.0
-add_logk Log_alpha_D_NH3/NH4+ 3.0
PHASES
N2(g)
N2 = N2
-add_logk Log_KH_N2(g) 1.0
[15N]N(g)
[15N]N = [15N]N
-add_logk Log_KH_N2(g) 1.0
-add_logk Log_alpha_15N_N2(aq)_N2(g) 1.0
[15N]2(g)
[15N]2 = [15N]2
-add_logk Log_KH_N2(g) 1.0
-add_logk Log_alpha_15N_N2(aq)_N2(g) 2.0
NH3(g)
NH3 = NH3
-add_logk Log_KH_NH3(g) 1.0
[15N]H3(g)
[15N]H3 = [15N]H3
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0
NH2D(g)
NH2D = NH2D
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_D_NH3(aq)_NH3(g) 1.0
NHD2(g)
NHD2 = NHD2
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_D_NH3(aq)_NH3(g) 2.0
ND3(g)
ND3 = ND3
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_D_NH3(aq)_NH3(g) 3.0
[15N]H2D(g)
[15N]H2D = [15N]H2D
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_D_NH3(aq)_NH3(g) 1.0
-add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0
[15N]HD2(g)
[15N]HD2 = [15N]HD2
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_D_NH3(aq)_NH3(g) 2.0
-add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0
[15N]D3(g)
[15N]D3 = [15N]D3
-add_logk Log_KH_NH3(g) 1.0
-add_logk Log_alpha_D_NH3(aq)_NH3(g) 3.0
-add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0
END
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