SOLUTION_MASTER_SPECIES
#
#element species        alk     gfw_formula     element_gfw
#
H        H+             -1.     H               1.008
H(0)     H2             0.0     H
H(1)     H+             -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
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
Fe       Fe+2           0.0     Fe              55.847
Fe(+2)   Fe+2           0.0     Fe
Fe(+3)   Fe+3           -2.0    Fe
Mn       Mn+2           0.0     Mn              54.938
Mn(+2)   Mn+2           0.0     Mn
Mn(+3)   Mn+3           0.0     Mn
Al       Al+3           0.0     Al              26.9815
Ba       Ba+2           0.0     Ba              137.34
Sr       Sr+2           0.0     Sr              87.62
Si       H4SiO4         0.0     SiO2            28.0843
Cl       Cl-            0.0     Cl              35.453
C        CO3-2          2.0     HCO3            12.0111
C(+4)    CO3-2          2.0     HCO3
C(-4)    CH4            0.0     CH4
Alkalinity CO3-2        1.0     Ca0.5(CO3)0.5   50.05
S        SO4-2          0.0     SO4             32.064
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
B        H3BO3          0.0     B               10.81
P        PO4-3          2.0     P               30.9738
F        F-             0.0     F               18.9984
Li       Li+            0.0     Li              6.939
Br       Br-            0.0     Br              79.904
Zn       Zn+2           0.0     Zn              65.37
Cd       Cd+2           0.0     Cd              112.4
Pb       Pb+2           0.0     Pb              207.19
Cu       Cu+2           0.0     Cu              63.546
Cu(+2)   Cu+2           0.0     Cu
Cu(+1)   Cu+1           0.0     Cu

SOLUTION_SPECIES

H+ = H+
        log_k           0.000
        -gamma          9.0000    0.0000

e- = e-
        log_k           0.000

H2O = H2O
        log_k           0.000

Ca+2 = Ca+2
        log_k           0.000
        -gamma    5.0000    0.1650

Mg+2 = Mg+2
        log_k           0.000
        -gamma    5.5000    0.2000

Na+ = Na+
        log_k           0.000
        -gamma    4.0000    0.0750

K+ = K+
        log_k           0.000
        -gamma    3.5000    0.0150

Fe+2 = Fe+2
        log_k           0.000
        -gamma    6.0000    0.0000

Mn+2 = Mn+2
        log_k           0.000
        -gamma    6.0000    0.0000

Al+3 = Al+3
        log_k           0.000
        -gamma    9.0000    0.0000

Ba+2 = Ba+2
        log_k           0.000
        -gamma    5.0000    0.0000

Sr+2 = Sr+2
        log_k           0.000
        -gamma    5.2600    0.1210

H4SiO4 = H4SiO4
        log_k           0.000

Cl- = Cl-
        log_k           0.000
        -gamma    3.5000    0.0150

CO3-2 = CO3-2
        log_k           0.000
        -gamma    5.4000    0.0000

SO4-2 = SO4-2
        log_k           0.000
        -gamma    5.0000   -0.0400

NO3- = NO3-
        log_k           0.000
        -gamma    3.0000    0.0000

H3BO3 = H3BO3
        log_k           0.000

PO4-3 = PO4-3
        log_k           0.000
        -gamma    4.0000    0.0000

F- = F-
        log_k           0.000
        -gamma    3.5000    0.0000

Li+ = Li+
        log_k           0.000
        -gamma    6.0000    0.0000

Br- = Br-
        log_k           0.000
        -gamma    3.0000    0.0000

Zn+2 = Zn+2
        log_k           0.000
        -gamma    5.0000    0.0000

Cd+2 = Cd+2
        log_k           0.000

Pb+2 = Pb+2
        log_k           0.000

Cu+2 = Cu+2
        log_k           0.000
        -gamma    6.0000    0.0000

H2O = OH- + H+
        log_k           -14.000
        delta_h 13.362  kcal
        -analytic       -283.971       -0.05069842  13323.0    102.24447      -1119669.0
        -gamma    3.5000    0.0000

2 H2O = O2 + 4 H+ + 4 e-
        log_k           -86.08
        delta_h 134.79 kcal

2 H+ + 2 e- = H2
        log_k           -3.15
        delta_h -1.759 kcal

CO3-2 + H+ = HCO3-
        log_k           10.329
        delta_h -3.561  kcal
        -analytic       107.8871       0.03252849  -5151.79     -38.92561       563713.9
        -gamma    5.4000    0.0000

CO3-2 + 2 H+ = CO2 + H2O
        log_k           16.681
        delta_h -5.738  kcal
        -analytic       464.1965       0.09344813  -26986.16    -165.75951      2248628.9

CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
        log_k           41.071
        delta_h -61.039 kcal

SO4-2 + H+ = HSO4-
        log_k           1.988
        delta_h 3.85    kcal
        -analytic       -56.889        0.006473    2307.9       19.8858         0.0

HS- = S-2 + H+
        log_k           -12.918
        delta_h 12.1    kcal
        -gamma    5.0000    0.0000

SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
        log_k           33.65
        delta_h -60.140 kcal
        -gamma    3.5000    0.0000

HS- + H+ = H2S
        log_k           6.994
        delta_h -5.300  kcal
        -analytical  -11.17   0.02386  3279.0


NO3- + 2 H+ + 2 e- = NO2- + H2O
        log_k           28.570
        delta_h -43.760 kcal
        -gamma    3.0000    0.0000

2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O
        log_k           207.080
        delta_h -312.130        kcal

NH4+ = NH3 + H+
        log_k           -9.252
        delta_h 12.48   kcal
        -analytic    0.6322    -0.001225     -2835.76

NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
        log_k           119.077
        delta_h -187.055        kcal
        -gamma    2.5000    0.0000

NH4+ + SO4-2 = NH4SO4-
        log_k           1.11

H3BO3 = H2BO3- + H+
        log_k           -9.240
        delta_h 3.224   kcal
#       -analytical 24.3919    0.012078   -1343.9    -13.2258

H3BO3 + F- = BF(OH)3-
        log_k           -0.400
        delta_h 1.850   kcal

H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O
        log_k           7.63
        delta_h 1.618   kcal

H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O
        log_k           13.67
        delta_h -1.614  kcal

H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O
        log_k           20.28
        delta_h -1.846  kcal

PO4-3 + H+ = HPO4-2
        log_k           12.346
        delta_h -3.530  kcal
        -gamma    4.0000    0.0000

PO4-3 + 2 H+ = H2PO4-
        log_k           19.553
        delta_h -4.520  kcal
        -gamma    4.5000    0.0000

H+ + F- = HF
        log_k           3.18
        delta_h 3.18    kcal
        -analytic       -2.033         0.012645      429.01

H+ + 2 F- = HF2-
        log_k           3.760
        delta_h 4.550   kcal

Ca+2 + H2O = CaOH+ + H+
        log_k           -12.780

Ca+2 + CO3-2 = CaCO3
        log_k           3.224
        delta_h 3.545   kcal
        -analytic       -1228.732     -0.299440    35512.75      485.818

Ca+2 + CO3-2 + H+ = CaHCO3+
        log_k           11.435
        delta_h -0.871          kcal
        -analytic       1317.0071     0.34546894   -39916.84     -517.70761     563713.9
        -gamma    5.4000    0.0000

Ca+2 + SO4-2 = CaSO4
        log_k           2.300
        delta_h 1.650   kcal

Ca+2 + HSO4- = CaHSO4+
        log_k           1.08

Ca+2 + PO4-3 = CaPO4-
        log_k           6.459
        delta_h 3.100   kcal

Ca+2 + HPO4-2 = CaHPO4
        log_k           2.739
        delta_h 3.3 kcal

Ca+2 + H2PO4- = CaH2PO4+
        log_k           1.408
        delta_h 3.4 kcal

Ca+2 + F- = CaF+
        log_k           0.940
        delta_h 4.120   kcal

Mg+2 + H2O = MgOH+ + H+
        log_k           -11.440
        delta_h 15.952 kcal

Mg+2 + CO3-2 = MgCO3
        log_k           2.98
        delta_h 2.713   kcal
        -analytic       0.9910        0.00667

Mg+2 + H+ + CO3-2 = MgHCO3+
        log_k           11.399
        delta_h -2.771          kcal
        -analytic       48.6721       0.03252849   -2614.335     -18.00263      563713.9

Mg+2 + SO4-2 = MgSO4
        log_k           2.370
        delta_h 4.550   kcal

Mg+2 + PO4-3 = MgPO4-
        log_k           6.589
        delta_h 3.100   kcal

Mg+2 + HPO4-2 = MgHPO4
        log_k           2.87
        delta_h 3.3 kcal

Mg+2 + H2PO4- = MgH2PO4+
        log_k           1.513
        delta_h 3.4 kcal

Mg+2 + F- = MgF+
        log_k           1.820
        delta_h 3.200   kcal

Na+ + H2O = NaOH + H+
        log_k           -14.180

Na+ + CO3-2 = NaCO3-
        log_k           1.270
        delta_h 8.910   kcal

Na+ + HCO3- = NaHCO3
        log_k           -0.25

Na+ + SO4-2 = NaSO4-
        log_k           0.700
        delta_h 1.120   kcal

Na+ + HPO4-2 = NaHPO4-
        log_k           0.29

Na+ + F- = NaF
        log_k           -0.240

K+ + H2O = KOH + H+
        log_k           -14.460

K+ + SO4-2 = KSO4-
        log_k           0.850
        delta_h 2.250   kcal
        -analytical      3.106  0.0   -673.6


K+ + HPO4-2 = KHPO4-
        log_k           0.29

Fe+2 + H2O = FeOH+ + H+
        log_k           -9.500
        delta_h 13.200  kcal

Fe+2 + Cl- = FeCl+
        log_k           0.140

Fe+2 + CO3-2 = FeCO3
        log_k           4.380

Fe+2 + HCO3- = FeHCO3+
        log_k           2.0

Fe+2 + SO4-2 = FeSO4
        log_k           2.250
        delta_h 3.230   kcal

Fe+2 + HSO4- = FeHSO4+
        log_k           1.08

Fe+2 + 2HS- = Fe(HS)2
        log_k           8.95

Fe+2 + 3HS- = Fe(HS)3-
        log_k           10.987

Fe+2 + HPO4-2 = FeHPO4
        log_k           3.6

Fe+2 + H2PO4- = FeH2PO4+
        log_k           2.7

Fe+2 + F- = FeF+
        log_k           1.000

Fe+2 = Fe+3 + e-
        log_k           -13.020
        delta_h 9.680   kcal
        -gamma    9.0000    0.0000

Fe+3 + H2O = FeOH+2 + H+
        log_k           -2.19
        delta_h 10.4    kcal

Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+
        log_k           -5.67
        delta_h 17.1    kcal

Fe+3 + 3 H2O = Fe(OH)3 + 3 H+
        log_k           -12.56
        delta_h 24.8    kcal

Fe+3 + 4 H2O = Fe(OH)4- + 4 H+
        log_k           -21.6
        delta_h 31.9    kcal

2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+
        log_k           -2.95
        delta_h 13.5    kcal

3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+
        log_k           -6.3
        delta_h 14.3    kcal

Fe+3 + Cl- = FeCl+2
        log_k           1.48
        delta_h 5.6     kcal

Fe+3 + 2 Cl- = FeCl2+
        log_k           2.13

Fe+3 + 3 Cl- = FeCl3
        log_k           1.13

Fe+3 + SO4-2 = FeSO4+
        log_k           4.04
        delta_h 3.91    kcal

Fe+3 + HSO4- = FeHSO4+2
        log_k           2.48

Fe+3 + 2 SO4-2 = Fe(SO4)2-
        log_k           5.38
        delta_h 4.60            kcal

Fe+3 + HPO4-2 = FeHPO4+
        log_k           5.43
        delta_h 5.76            kcal

Fe+3 + H2PO4- = FeH2PO4+2
        log_k           5.43

Fe+3 + F- = FeF+2
        log_k           6.2
        delta_h 2.7             kcal

Fe+3 + 2 F- = FeF2+
        log_k           10.8
        delta_h 4.8             kcal

Fe+3 + 3 F- = FeF3
        log_k           14.0
        delta_h 5.4             kcal

Mn+2 + H2O = MnOH+ + H+
        log_k           -10.590
        delta_h 14.400  kcal

Mn+2 + Cl- = MnCl+
        log_k           0.610

Mn+2 + 2 Cl- = MnCl2
        log_k           0.250

Mn+2 + 3 Cl- = MnCl3-
        log_k           -0.310

Mn+2 + CO3-2 = MnCO3
        log_k           4.900

Mn+2 + HCO3- = MnHCO3+
        log_k           1.95

Mn+2 + SO4-2 = MnSO4
        log_k           2.250
        delta_h 3.370   kcal

Mn+2 + 2 NO3- = Mn(NO3)2
        log_k           0.600
        delta_h -0.396  kcal

Mn+2 + F- = MnF+
        log_k           0.840

Mn+2 = Mn+3 + e-
        log_k           -25.510
        delta_h 25.800  kcal

Al+3 + H2O = AlOH+2 + H+
        log_k           -5.00
        delta_h 11.49   kcal
        -analytic       -38.253        0.0          -656.27        14.327

Al+3 + 2 H2O = Al(OH)2+ + 2 H+
        log_k           -10.1
        delta_h 26.90           kcal
        -analytic       88.500        0.0          -9391.6       -27.121

Al+3 + 3 H2O = Al(OH)3 + 3 H+
        log_k           -16.9
        delta_h 39.89           kcal
        -analytic       226.374       0.0          -18247.8      -73.597

Al+3 + 4 H2O = Al(OH)4- + 4 H+
        log_k           -22.7
        delta_h 42.30           kcal
        -analytic       51.578        0.0          -11168.9      -14.865

Al+3 + SO4-2 = AlSO4+
        log_k           3.5
        delta_h 2.29 kcal

Al+3 + 2SO4-2 = Al(SO4)2-
        log_k           5.0
        delta_h 3.11 kcal

Al+3 + HSO4- = AlHSO4+2
        log_k           0.46

Al+3 + F- = AlF+2
        log_k           7.000
        delta_h 1.060   kcal

Al+3 + 2 F- = AlF2+
        log_k           12.700
        delta_h 1.980   kcal

Al+3 + 3 F- = AlF3
        log_k           16.800
        delta_h 2.160   kcal

Al+3 + 4 F- = AlF4-
        log_k           19.400
        delta_h 2.200   kcal

Al+3 + 5 F- = AlF5-2
        log_k           20.600
        delta_h 1.840   kcal

Al+3 + 6 F- = AlF6-3
        log_k           20.600
        delta_h -1.670  kcal

H4SiO4 = H3SiO4- + H+
        log_k           -9.83
        delta_h 6.12            kcal
        -analytic       -302.3724     -0.050698      15669.69      108.18466    -1119669.0

H4SiO4 = H2SiO4-2 + 2 H+
        log_k           -23.0
        delta_h 17.6            kcal
        -analytic       -294.0184     -0.072650      11204.49      108.18466    -1119669.0

H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O
        log_k           30.180
        delta_h -16.260         kcal

Ba+2 + H2O = BaOH+ + H+
        log_k           -13.470

Ba+2 + CO3-2 = BaCO3
        log_k           2.71
        delta_h 3.55            kcal
        -analytic       0.113         0.008721

Ba+2 + HCO3- = BaHCO3+
        log_k           0.982
        delta_h 5.56 kcal
        -analytical     -3.0938         0.013669        0.0     0.0     0.0

Ba+2 + SO4-2 = BaSO4
        log_k           2.700

Sr+2 + H2O = SrOH+ + H+
        log_k           -13.290
        -gamma    5.0000    0.0000

Sr+2 + CO3-2 + H+ = SrHCO3+
        log_k           11.509
        delta_h 2.489           kcal
        -analytic       104.6391      0.04739549   -5151.79      -38.92561      563713.9
        -gamma    5.4000    0.0000

Sr+2 + CO3-2 = SrCO3
        log_k           2.81
        delta_h 5.22    kcal
        -analytic       -1.019         0.012826

Sr+2 + SO4-2 = SrSO4
        log_k           2.290
        delta_h 2.080   kcal

Li+ + H2O = LiOH + H+
        log_k           -13.640

Li+ + SO4-2 = LiSO4-
        log_k           0.640

Cu+2 + e- = Cu+
        log_k           2.720
        delta_h 1.650   kcal
        -gamma    2.5000    0.0000

Cu+2 + H2O = CuOH+ + H+
        log_k           -8.000
        -gamma    4.0000    0.0000

Cu+2 + 2 H2O = Cu(OH)2 + 2 H+
        log_k           -13.680

Cu+2 + 3 H2O = Cu(OH)3- + 3 H+
        log_k           -26.900

Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+
        log_k           -39.600

Cu+2 + SO4-2 = CuSO4
        log_k           2.310
        delta_h 1.220   kcal

Zn+2 + H2O = ZnOH+ + H+
        log_k           -8.96
        delta_h 13.4 kcal

Zn+2 + 2 H2O = Zn(OH)2 + 2 H+
        log_k           -16.900

Zn+2 + 3 H2O = Zn(OH)3- + 3 H+
        log_k           -28.400

Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+
        log_k           -41.200

Zn+2 + Cl- = ZnCl+
        log_k           0.43
        delta_h 7.79 kcal

Zn+2 + 2 Cl- = ZnCl2
        log_k           0.45
        delta_h 8.5 kcal

Zn+2 + 3Cl- = ZnCl3-
        log_k           0.5
        delta_h 9.56 kcal

Zn+2 + 4Cl- = ZnCl4-2
        log_k           0.2
        delta_h 10.96 kcal

Zn+2 + CO3-2 = ZnCO3
        log_k           5.3

Zn+2 + 2CO3-2 = Zn(CO3)2-2
        log_k           9.63

Zn+2 + HCO3- = ZnHCO3+
        log_k           2.1

Zn+2 + SO4-2 = ZnSO4
        log_k           2.37
        delta_h 1.36 kcal

Zn+2 + 2SO4-2 = Zn(SO4)2-2
        log_k           3.28

Cd+2 + H2O = CdOH+ + H+
        log_k           -10.080
        delta_h 13.1 kcal

Cd+2 + 2 H2O = Cd(OH)2 + 2 H+
        log_k           -20.350

Cd+2 + 3 H2O = Cd(OH)3- + 3 H+
        log_k           -33.300

Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+
        log_k           -47.350

Cd+2 + Cl- = CdCl+
        log_k           1.980
        delta_h 0.59 kcal

Cd+2 + 2 Cl- = CdCl2
        log_k           2.600
        delta_h 1.24 kcal

Cd+2 + 3 Cl- = CdCl3-
        log_k           2.400
        delta_h 3.9 kcal

Cd+2 + CO3-2 = CdCO3
        log_k           2.9

Cd+2 + 2CO3-2 = Cd(CO3)2-2
        log_k           6.4

Cd+2 + HCO3- = CdHCO3+
        log_k           1.5

Cd+2 + SO4-2 = CdSO4
        log_k           2.460
        delta_h 1.08 kcal

Cd+2 + 2SO4-2 = Cd(SO4)2-2
        log_k           3.5

Pb+2 + H2O = PbOH+ + H+
        log_k           -7.710

Pb+2 + 2 H2O = Pb(OH)2 + 2 H+
        log_k           -17.120

Pb+2 + 3 H2O = Pb(OH)3- + 3 H+
        log_k           -28.060

Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+
        log_k           -39.700

2 Pb+2 + H2O = Pb2OH+3 + H+
        log_k           -6.360

Pb+2 + Cl- = PbCl+
        log_k           1.600
        delta_h 4.38 kcal

Pb+2 + 2 Cl- = PbCl2
        log_k           1.800
        delta_h 1.08 kcal

Pb+2 + 3 Cl- = PbCl3-
        log_k           1.700
        delta_h 2.17 kcal

Pb+2 + 4 Cl- = PbCl4-2
        log_k           1.380
        delta_h 3.53 kcal

Pb+2 + CO3-2 = PbCO3
        log_k           7.240

Pb+2 + 2 CO3-2 = Pb(CO3)2-2
        log_k           10.640

Pb+2 + HCO3- = PbHCO3+
        log_k           2.9

Pb+2 + SO4-2 = PbSO4
        log_k           2.750

Pb+2 + 2 SO4-2 = Pb(SO4)2-2
        log_k           3.470

Pb+2 + NO3- = PbNO3+
        log_k           1.170

PHASES

Calcite
        CaCO3 = CO3-2 + Ca+2
        log_k           -8.480
        delta_h -2.297 kcal
        -analytic       -171.9065     -0.077993      2839.319      71.595

Aragonite
        CaCO3 = CO3-2 + Ca+2
        log_k           -8.336
        delta_h -2.589 kcal
        -analytic       -171.9773     -0.077993      2903.293      71.595

Dolomite
        CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
        log_k           -17.090
        delta_h -9.436 kcal

Siderite
        FeCO3 = Fe+2 + CO3-2
        log_k           -10.890
        delta_h -2.480 kcal

Rhodochrosite
        MnCO3 = Mn+2 + CO3-2
        log_k           -11.130
        delta_h -1.430 kcal

Strontianite
        SrCO3 = Sr+2 + CO3-2
        log_k           -9.271
        delta_h -0.400 kcal
        -analytic       155.0305      0.0          -7239.594     -56.58638

Witherite
        BaCO3 = Ba+2 + CO3-2
        log_k           -8.562
        delta_h 0.703 kcal
        -analytic       607.642       0.121098     -20011.25     -236.4948

Gypsum
        CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
        log_k           -4.580
        delta_h -0.109 kcal
        -analytic       68.2401       0.0          -3221.51      -25.0627

Anhydrite
        CaSO4 = Ca+2 + SO4-2
        log_k           -4.360
        delta_h -1.710 kcal
        -analytic       197.52        0.0          -8669.8       -69.835

Celestite
        SrSO4 = Sr+2 + SO4-2
        log_k           -6.630
        delta_h -1.037 kcal
        -analytic       -14805.9622    -2.4660924   756968.533    5436.3588      -40553604.0

Barite
        BaSO4 = Ba+2 + SO4-2
        log_k           -9.970
        delta_h 6.350 kcal
        -analytic       136.035       0.0          -7680.41      -48.595

Hydroxyapatite
        Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2
        log_k           -3.421
        delta_h -36.155 kcal

Fluorite
        CaF2 = Ca+2 + 2 F-
        log_k           -10.600
        delta_h 4.690 kcal
        -analytic       66.348        0.0          -4298.2       -25.271

SiO2(a)
        SiO2 + 2 H2O = H4SiO4
        log_k           -2.710
        delta_h 3.340 kcal
        -analytic       -0.26          0.0          -731.0

Chalcedony
        SiO2 + 2 H2O = H4SiO4
        log_k           -3.550
        delta_h 4.720 kcal
        -analytic       -0.09          0.0          -1032.0

Quartz
        SiO2 + 2 H2O = H4SiO4
        log_k           -3.980
        delta_h 5.990 kcal
        -analytic       0.41          0.0          -1309.0

Gibbsite
        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
        log_k           8.110
        delta_h -22.800 kcal

Al(OH)3(a)
        Al(OH)3 + 3 H+ = Al+3 + 3 H2O
        log_k           10.800
        delta_h -26.500 kcal

Kaolinite
        Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3
        log_k           7.435
        delta_h -35.300 kcal

Albite
        NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4
        log_k           -18.002
        delta_h 25.896 kcal

Anorthite
        CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4
        log_k           -19.714
        delta_h 11.580 kcal

K-feldspar
        KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4
        log_k           -20.573
        delta_h 30.820  kcal

K-mica
        KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4
        log_k           12.703
        delta_h -59.376 kcal

Chlorite(14A)
        Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O
        log_k           68.38
        delta_h -151.494 kcal

Ca-Montmorillonite
        Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+
        log_k           -45.027
        delta_h 58.373  kcal

Talc
        Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4
        log_k           21.399
        delta_h -46.352 kcal

Illite
        K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+
        log_k           -40.267
        delta_h 54.684 kcal

Chrysotile
        Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2
        log_k           32.200
        delta_h -46.800 kcal
        -analytic       13.248        0.0          10217.1       -6.1894

Sepiolite
        Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
        log_k           15.760
        delta_h -10.700 kcal

Sepiolite(d)
        Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4
        log_k           18.660

Hematite
        Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O
        log_k           -4.008
        delta_h -30.845 kcal

Goethite
        FeOOH + 3 H+ = Fe+3 + 2 H2O
        log_k           -1.000
        delta_h         -14.48 kcal

Fe(OH)3(a)
        Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O
        log_k           4.891

Pyrite
        FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-
        log_k           -18.479
        delta_h 11.300 kcal

FeS(ppt)
        FeS + H+ = Fe+2 + HS-
        log_k           -3.915

Mackinawite
        FeS + H+ = Fe+2 + HS-
        log_k           -4.648

Sulfur
        S + 2H+ + 2e- = H2S
        log_k           4.882
        delta_h -9.5 kcal

Vivianite
        Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O
        log_k           -36.000

Pyrolusite
        MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O
        log_k           41.380
        delta_h -65.110 kcal

Hausmannite
        Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O
        log_k           61.030
        delta_h -100.640 kcal

Manganite
        MnOOH + 3 H+ + e- = Mn+2 + 2 H2O
        log_k           25.340

Pyrochroite
        Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O
        log_k           15.200

Halite
        NaCl = Na+ + Cl- 
        log_k           1.582
        delta_h 0.918 kcal

CO2(g)
        CO2 = CO2
        log_k           -1.468
        delta_h -4.776 kcal
        -analytic       108.3865      0.01985076   -6919.53      -40.45154      669365.0

O2(g)
        O2 = O2
        log_k           -2.960
        delta_h -1.844  kcal

H2(g)
        H2 = H2
        log_k           -3.150
        delta_h -1.759  kcal

H2O(g)
        H2O = H2O
        log_k           1.51
        delta_h         -44.03   kJ
#    Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978)

N2(g)
        N2 = N2
        log_k           -3.260
        delta_h -1.358  kcal

H2S(g)
        H2S = H2S
        log_k           -0.997
        delta_h -4.570  kcal

CH4(g)
        CH4 = CH4
        log_k           -2.860
        delta_h -3.373  kcal

NH3(g)
        NH3 = NH3
        log_k           1.770
        delta_h -8.170  kcal

Melanterite
        FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
        log_k           -2.209
        delta_h 4.910           kcal
        -analytic       1.447        -0.004153      0.0           0.0          -214949.0

Alunite
        KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O
        log_k           -1.400
        delta_h -50.250 kcal

Jarosite-K
        KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2
        log_k           -9.210
        delta_h -31.280 kcal

Zn(OH)2(e)
        Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O
        log_k           11.50

Smithsonite
        ZnCO3 = Zn+2 + CO3-2
        log_k           -10.000
        delta_h -4.36   kcal

Sphalerite
        ZnS + H+ = Zn+2 + HS-
        log_k           -11.618
        delta_h 8.250   kcal

Willemite           289
        Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4
        log_k           15.33
        delta_h -33.37  kcal

Cd(OH)2
        Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O
        log_k           13.650

Otavite             315
        CdCO3 = Cd+2 + CO3-2
        log_k           -12.1
        delta_h -0.019  kcal

CdSiO3              328
        CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4
        log_k           9.06
        delta_h -16.63  kcal

CdSO4               329
        CdSO4 = Cd+2 + SO4-2
        log_k           -0.1
        delta_h -14.74  kcal

Cerrusite           365
        PbCO3 = Pb+2 + CO3-2
        log_k           -13.13
        delta_h 4.86    kcal

Anglesite           384
        PbSO4 = Pb+2 + SO4-2
        log_k           -7.79
        delta_h 2.15    kcal

Pb(OH)2             389
        Pb(OH)2 + 2H+ = Pb+2 + 2H2O
        log_k           8.15
        delta_h -13.99  kcal

EXCHANGE_MASTER_SPECIES
        X       X-
EXCHANGE_SPECIES
        X- = X-
        log_k           0.0

        Na+ + X- = NaX
        log_k   0.0
        -gamma  4.0     0.075

        K+ + X- = KX
        log_k   0.7
        -gamma  3.5     0.015
        delta_h  -4.3   # Jardine & Sparks, 1984

        Li+ + X- = LiX
        log_k   -0.08
        -gamma  6.0     0.0
        delta_h  1.4    # Merriam & Thomas, 1956

        NH4+ + X- = NH4X
        log_k   0.6
        -gamma  2.5     0.0
        delta_h  -2.4   # Laudelout et al., 1968

        Ca+2 + 2X- = CaX2
        log_k   0.8
        -gamma  5.0     0.165
        delta_h  7.2    # Van Bladel & Gheyl, 1980

        Mg+2 + 2X- = MgX2
        log_k   0.6
        -gamma  5.5     0.2
        delta_h  7.4    # Laudelout et al., 1968

        Sr+2 + 2X- = SrX2
        log_k   0.91
        -gamma  5.26    0.121
        delta_h  5.5    # Laudelout et al., 1968

        Ba+2 + 2X- = BaX2
        log_k   0.91
        -gamma  5.0     0.0
        delta_h  4.5    # Laudelout et al., 1968

        Mn+2 + 2X- = MnX2
        log_k   0.52
        -gamma  6.0     0.0

        Fe+2 + 2X- = FeX2
        log_k   0.44
        -gamma  6.0     0.0

        Cu+2 + 2X- = CuX2
        log_k   0.6
        -gamma  6.0     0.0

        Zn+2 + 2X- = ZnX2
        log_k   0.8
        -gamma  5.0     0.0

        Cd+2 + 2X- = CdX2
        log_k   0.8

        Pb+2 + 2X- = PbX2
        log_k   1.05

        Al+3 + 3X- = AlX3
        log_k   0.41
        -gamma  9.0     0.0

        AlOH+2 + 2X- = AlOHX2
        log_k   0.89
        -gamma  0.0     0.0
SURFACE_MASTER_SPECIES
        Hfo_s  Hfo_sOH
        Hfo_w  Hfo_wOH
SURFACE_SPECIES
#   All surface data from
#   Dzombak and Morel, 1990
#
#
#   Acid-base data from table 5.7
#
#   strong binding site--Hfo_s,

        Hfo_sOH = Hfo_sOH
        log_k  0.0

        Hfo_sOH  + H+ = Hfo_sOH2+
        log_k  7.29    # = pKa1,int

        Hfo_sOH = Hfo_sO- + H+
        log_k  -8.93   # = -pKa2,int

#   weak binding site--Hfo_w

        Hfo_wOH = Hfo_wOH
        log_k  0.0

        Hfo_wOH  + H+ = Hfo_wOH2+
        log_k  7.29    # = pKa1,int

        Hfo_wOH = Hfo_wO- + H+
        log_k  -8.93   # = -pKa2,int

###############################################
#             CATIONS                         #
###############################################
#
#   Cations from table 10.1 or 10.5
#
#   Calcium
        Hfo_sOH + Ca+2 = Hfo_sOHCa+2
        log_k  4.97

        Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
        log_k -5.85
#   Strontium
        Hfo_sOH + Sr+2 = Hfo_sOHSr+2
        log_k  5.01

        Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
        log_k -6.58

        Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
        log_k -17.60
#   Barium
        Hfo_sOH + Ba+2 = Hfo_sOHBa+2
        log_k  5.46

        Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
        log_k  -7.2                     # table 10.5
#
#   Cations from table 10.2
#
#   Cadmium
        Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
        log_k  0.47

        Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
        log_k   -2.91
#   Zinc
        Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
        log_k  0.99

        Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
        log_k   -1.99
#   Copper
        Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
        log_k  2.89

        Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
        log_k  0.6                      # table 10.5
#   Lead
        Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
        log_k  4.65

        Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
        log_k  0.3                      # table 10.5
#
#   Derived constants table 10.5
#
#   Magnesium
        Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
        log_k -4.6
#   Manganese
        Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
        log_k  -0.4                     # table 10.5

        Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
        log_k -3.5                      # table 10.5
# Iron
#        Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
#        log_k   0.7     # LFER using table 10.5

#        Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
#        log_k -2.5      # LFER using table 10.5

# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm.
         Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
         log_k   -0.95
# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M
         Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
         log_k -2.98

         Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+
         log_k -11.55

###############################################
#             ANIONS                          #
###############################################
#
#   Anions from table 10.6
#
#   Phosphate
        Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
        log_k   31.29

        Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
        log_k   25.39

        Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
        log_k   17.72
#
#   Anions from table 10.7
#
#   Borate
        Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O
        log_k   0.62
#
#   Anions from table 10.8
#
#   Sulfate
        Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
        log_k   7.78

        Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
        log_k   0.79
#
#   Derived constants table 10.10
#
        Hfo_wOH + F- + H+ = Hfo_wF + H2O
        log_k   8.7

        Hfo_wOH + F- = Hfo_wOHF-
        log_k   1.6
#
# Carbonate: Van Geen et al., 1994 reoptimized for HFO
# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
#
#        Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
#        log_k   12.56
# 
#        Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
#        log_k   20.62

# 9/19/96
#       Added analytical expression for H2S, NH3, KSO4.
#       Added species CaHSO4+.
#       Added delta H for Goethite.

RATES

###########
#K-feldspar
###########
#
# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
# chemical weathering: Lund University Press, Lund, 246 p.
#
# Example of KINETICS data block for K-feldspar rate:
#       KINETICS 1
#       K-feldspar
#               -m0 2.16  # 10% K-fsp, 0.1 mm cubes
#               -m  1.94
#               -parms 1.36e4  0.1

K-feldspar
 -start
   1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
   2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
   3 rem parm(2) = corrects for field rate relative to lab rate
   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
   
   10    dif_temp = 1/TK - 1/298
   20    pk_H = 12.5 + 3134 * dif_temp
   30    pk_w = 15.3 + 1838 * dif_temp
   40    pk_OH = 14.2 + 3134 * dif_temp
   50    pk_CO2 = 14.6 + 1677 * dif_temp
   #60   pk_org = 13.9 + 1254 * dif_temp  # rate increase with DOC
   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
   #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
   80    moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
   81 rem decrease rate on precipitation
   90    if SR("K-feldspar") > 1 then moles = moles * 0.1
   100   save moles
 -end

###########
#Albite
###########
#
# Sverdrup, H.U., 1990, The kinetics of base cation release due to 
# chemical weathering: Lund University Press, Lund, 246 p.
#
# Example of KINETICS data block for Albite rate:
#       KINETICS 1
#       Albite
#               -m0 0.43  # 2% Albite, 0.1 mm cubes
#               -parms 2.72e3  0.1

Albite
 -start
   1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
   2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
   3 rem parm(2) = corrects for field rate relative to lab rate
   4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
   
   10    dif_temp = 1/TK - 1/298
   20    pk_H = 12.5 + 3359 * dif_temp
   30    pk_w = 14.8 + 2648 * dif_temp
   40    pk_OH = 13.7 + 3359 * dif_temp
   #41 rem         ^12.9 in Sverdrup, but larger than for oligoclase...
   50    pk_CO2 = 14.0 + 1677 * dif_temp
   #60   pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
   70    rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
   71    rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 
   #72   rate = rate + 10^-pk_org * TOT("Doc")^0.4
   80    moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
   81 rem decrease rate on precipitation
   90    if SR("Albite") > 1 then moles = moles * 0.1
   100   save moles
 -end

########
#Calcite
########
#
# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, 
# American Journal of Science, v. 278, p. 179-216.
#
# Example of KINETICS data block for calcite rate:
#
#       KINETICS 1
#       Calcite 
#               -tol    1e-8
#               -m0     3.e-3
#               -m      3.e-3
#               -parms  5.0      0.6
Calcite
  -start
   1 REM        Modified from Plummer and others, 1978
   2 REM        M = current moles of calcite
   3 REM        M0 = initial moles of calcite
   4 REM        parm(1) = Area/Volume, cm^2/L   (or cm^2 per cell)
   5 REM        parm(2) = exponent for M/M0 for surface area correction
   10  REM rate = 0 if no calcite and undersaturated
   20    si_cc = SI("Calcite")
   30    if (M <= 0  and si_cc < 0) then goto 300
   40    k1 = 10^(0.198 - 444.0 / TK )
   50    k2 = 10^(2.84 - 2177.0 / TK )
   60    if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK )
   70    if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK )
   80  REM surface area calculation
   90    t = 1
   100   if M0 > 0 then t = M/M0
   110   if t = 0 then t = 1
   120   area = PARM(1) * (t)^PARM(2)
   130   rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")
   140 REM 1e-3 converts mmol to mol
   150   rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc))
   160   moles = rate * TIME
   170 REM do not dissolve more calcite than present
   180   if (moles > M) then moles = M
   190   if (moles >= 0) then goto 300
   200 REM do not precipitate more Ca or C(4) than present
   210   temp = TOT("Ca")
   220   mc  = TOT("C(4)")
   230   if mc < temp then temp = mc
   240   if -moles > temp then moles = -temp
   300 SAVE moles
  -end

#######
#Pyrite
#######
#
# Williamson, M.A. and Rimstidt, J.D., 1994, 
# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454.
#
# Example of KINETICS data block for pyrite rate:
#       KINETICS 1
#       Pyrite  
#               -tol    1e-8
#               -m0     5.e-4
#               -m      5.e-4
#               -parms  2.0     0.67     .5      -0.11 
Pyrite
  -start
   1 rem        Williamson and Rimstidt, 1994
   2 rem        parm(1) = log10(A/V, 1/dm)      parm(2) = exp for (m/m0)
   3 rem        parm(3) = exp for O2            parm(4) = exp for H+
      
   10 if (m <= 0) then goto 200
   20 if (si("Pyrite") >= 0) then goto 200
   20  rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
   30  moles = 10^rate * time
   40 if (moles > m) then moles = m
   200 save moles
  -end

##########
#Organic_C
##########
#
# Example of KINETICS data block for Organic_C rate:
#       KINETICS 1
#       Organic_C
#               -tol    1e-8
#              # m in mol/kgw
#               -m0     5e-3
#               -m      5e-3
Organic_C
 -start
   1  rem      Additive Monod kinetics
   2  rem      Electron acceptors: O2, NO3, and SO4

   10 if (m <= 0) then goto 200
   20  mO2 = mol("O2")
   30  mNO3 = tot("N(5)")
   40  mSO4 = tot("S(6)")
   50   rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
   60   rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
   70  moles = rate * m * (m/m0) * time
   80 if (moles > m) then moles = m
   200 save moles
 -end

###########
#Pyrolusite
###########
#
# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press
#
# Example of KINETICS data block for Pyrolusite
#       KINETICS 1-12
#       Pyrolusite
#               -tol    1.e-7
#               -m0     0.1
#               -m      0.1
Pyrolusite
  -start
   5    if (m <= 0.0) then goto 200
   7    sr_pl = sr("Pyrolusite")
   9    if abs(1 - sr_pl) < 0.1 then goto 200
   10   if (sr_pl > 1.0) then goto 100
   #20 rem      initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
   #22 rem       time (3 cells) = 1.432e4.  1/time = 6.98e-5
   30   Fe_t = tot("Fe(2)")
   32   if Fe_t < 1.e-8 then goto 200
   40   moles = 6.98e-5 * Fe_t  * (m/m0)^0.67 * time * (1 - sr_pl)
   50   if moles > Fe_t / 2 then moles = Fe_t / 2
   70   if moles > m then moles = m
   90   goto 200
   100  Mn_t = tot("Mn")
   110  moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
   120  if moles <= -Mn_t then moles = -Mn_t
   200  save moles
  -end
END
