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dlparkhurstdlparkhurst
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Tony changes to basicsubs, updated viscosity for Sr, NH4, and tidied databases.
1 parent 48533e5 commit 9d08ff5

15 files changed

+17423
-17365
lines changed

‎database/Amm.dat

+12-12
Original file line numberDiff line numberDiff line change
@@ -76,7 +76,7 @@ H+ = H+
7676
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
7777
e- = e-
7878
H2O = H2O
79-
-dw 2.299e-9 -254
79+
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
8080
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
8181
Li+ = Li+
8282
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@@ -107,9 +107,9 @@ Ca+2 = Ca+2
107107
-dw 0.792e-9 34 5.411 0 1.046
108108
Sr+2 = Sr+2
109109
-gamma 5.26 0.121
110-
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
111-
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
112-
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
110+
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
111+
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
112+
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
113113
Ba+2 = Ba+2
114114
-gamma 5 0
115115
-gamma 4 0.153 # Barite solubility
@@ -155,7 +155,7 @@ NO3- = NO3-
155155
AmmH+ = AmmH+
156156
-gamma 2.5 0
157157
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
158-
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
158+
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
159159
-dw 1.98e-9 203 1.47 2.644 6.81e-2
160160
H3BO3 = H3BO3
161161
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@@ -170,7 +170,7 @@ F- = F-
170170
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
171171
-dw 1.46e-9 -36 4.352
172172
Br- = Br-
173-
-gamma 3 0
173+
-gamma 3 0.045
174174
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
175175
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
176176
-dw 2.09e-9 208 3.5 0 0.5737
@@ -312,14 +312,14 @@ AmmH+ = Amm + H+
312312
-delta_h 12.48 kcal
313313
-analytic 0.6322 -0.001225 -2835.76
314314
-Vm 6.69 2.8 3.58 -2.88 1.43
315-
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
315+
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
316316
-dw 2.28e-9
317317
AmmH+ + SO4-2 = AmmHSO4-
318318
#NH4+ + SO4-2 = NH4SO4-
319-
-gamma 2.08 -0.0416
320-
-log_k 1.211; -delta_h 8.56 kJ
319+
-gamma 2.10 -0.0419
320+
-log_k 1.212; -delta_h 8.61 kJ
321321
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
322-
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
322+
-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
323323
-dw 0.9e-9 100 2.1 2 0
324324
H3BO3 = H2BO3- + H+
325325
-log_k -9.24
@@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
372372
-log_k 10.91; -delta_h 4.38 kcal
373373
-analytic -6.009 3.377e-2 2044
374374
-gamma 6 0
375-
-Vm 30.19 .01 5.75 -2.78 .308 5.4
375+
-Vm 3.19 .01 5.75 -2.78 .308 5.4
376376
-dw 5.06e-10
377377
Ca+2 + SO4-2 = CaSO4
378378
-log_k 2.25
@@ -1944,7 +1944,7 @@ END
19441944
# a0 is the ion-size parameter in the extended Debye-H�ckel equation:
19451945
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
19461946
# a0 = -gamma x for cations, = 0 for anions.
1947-
# For details, consult ref. 1.
1947+
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
19481948
# =============================================================================================
19491949
# The viscosity is calculated with a (modified) Jones-Dole equation:
19501950
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)

‎database/Tipping_Hurley.dat

+66-66
Original file line numberDiff line numberDiff line change
@@ -6,72 +6,72 @@
66

77
SOLUTION_MASTER_SPECIES
88

9-
Ag Ag+ 0 107.868 107.868
10-
Al Al+3 0 26.9815 26.9815
11-
Alkalinity CO3-2 1 50.05 50.05
12-
As H3AsO4 -1 74.9216 74.9216
13-
As(+3) H3AsO3 0 74.9216 74.9216
14-
As(+5) H3AsO4 -1 74.9216
15-
B H3BO3 0 10.81 10.81
16-
Ba Ba+2 0 137.34 137.34
17-
Br Br- 0 79.904 79.904
18-
C CO3-2 2 61.0173 12.0111
19-
C(+4) CO3-2 2 61.0173
20-
C(-4) CH4 0 16.042
21-
Ca Ca+2 0 40.08 40.08
22-
Cd Cd+2 0 112.4 112.4
23-
Cl Cl- 0 35.453 35.453
24-
Cs Cs+ 0 132.905 132.905
25-
Cu Cu+2 0 63.546 63.546
26-
Cu(+1) Cu+1 0 63.546
27-
Cu(+2) Cu+2 0 63.546
28-
E e- 1 0 0
29-
F F- 0 18.9984 18.9984
30-
Fe Fe+2 0 55.847 55.847
31-
Fe(+2) Fe+2 0 55.847
32-
Fe(+3) Fe+3 -2 55.847
33-
Fulvate Fulvate-2 0 650 650
34-
H H+ -1 1.008 1.008
35-
H(0) H2 0 1.008
36-
H(1) H+ -1 1.008
37-
Humate Humate-2 0 2000 2000
38-
I I- 0 126.9044 126.9044
39-
K K+ 0 39.102 39.102
40-
Li Li+ 0 6.939 6.939
41-
Mg Mg+2 0 24.312 24.312
42-
Mn Mn+2 0 54.938 54.938
43-
Mn(2) Mn+2 0 54.938
44-
Mn(3) Mn+3 0 54.938
45-
Mn(6) MnO4-2 0 54.938
46-
Mn(7) MnO4- 0 54.938
47-
N NO3- 0 14.0067 14.0067
48-
N(-3) NH4+ 0 14.0067
49-
N(0) N2 0 14.0067
50-
N(+3) NO2- 0 14.0067
51-
N(+5) NO3- 0 14.0067
52-
Na Na+ 0 22.9898 22.9898
53-
Ni Ni+2 0 58.71 58.71
54-
O H2O 0 16 16
55-
O(-2) H2O 0 18.016
56-
O(0) O2 0 16
57-
P PO4-3 2 30.9738 30.9738
58-
Pb Pb+2 0 207.19 207.19
59-
Rb Rb+ 0 85.47 85.47
60-
S SO4-2 0 96.0616 32.064
61-
S(-2) H2S 0 32.064
62-
S(6) SO4-2 0 96.0616
63-
Se SeO4-2 0 78.96 78.96
64-
Se(-2) HSe- 0 78.96
65-
Se(4) SeO3-2 0 78.96
66-
Se(6) SeO4-2 0 78.96
67-
Si H4SiO4 0 60.0843 28.0843
68-
Sr Sr+2 0 87.62 87.62
69-
Zn Zn+2 0 65.37 65.37
70-
U UO2+2 0 238.029 238.029
71-
U(3) U+3 0 238.029 238.029
72-
U(4) U+4 0 238.029 238.029
73-
U(5) UO2+ 0 238.029 238.029
74-
U(6) UO2+2 0 238.029 238.029
9+
Ag Ag+ 0.0 107.868 107.868
10+
Al Al+3 0.0 26.9815 26.9815
11+
Alkalinity CO3-2 1.0 50.05 50.05
12+
As H3AsO4 -1.0 74.9216 74.9216
13+
As(+3) H3AsO3 0.0 74.9216 74.9216
14+
As(+5) H3AsO4 -1.0 74.9216
15+
B H3BO3 0.0 10.81 10.81
16+
Ba Ba+2 0.0 137.34 137.34
17+
Br Br- 0.0 79.904 79.904
18+
C CO3-2 2.0 61.0173 12.0111
19+
C(+4) CO3-2 2.0 61.0173
20+
C(-4) CH4 0.0 16.042
21+
Ca Ca+2 0.0 40.08 40.08
22+
Cd Cd+2 0.0 112.4 112.4
23+
Cl Cl- 0.0 35.453 35.453
24+
Cs Cs+ 0.0 132.905 132.905
25+
Cu Cu+2 0.0 63.546 63.546
26+
Cu(+1) Cu+1 0.0 63.546
27+
Cu(+2) Cu+2 0.0 63.546
28+
E e- 0.0 0.0 0.0
29+
F F- 0.0 18.9984 18.9984
30+
Fe Fe+2 0.0 55.847 55.847
31+
Fe(+2) Fe+2 0.0 55.847
32+
Fe(+3) Fe+3 -2.0 55.847
33+
Fulvate Fulvate-2 0.0 650. 650.
34+
H H+ -1. 1.008 1.008
35+
H(0) H2 0.0 1.008
36+
H(1) H+ -1. 1.008
37+
Humate Humate-2 0.0 2000. 2000.
38+
I I- 0.0 126.9044 126.9044
39+
K K+ 0.0 39.102 39.102
40+
Li Li+ 0.0 6.939 6.939
41+
Mg Mg+2 0.0 24.312 24.312
42+
Mn Mn+2 0.0 54.938 54.938
43+
Mn(2) Mn+2 0.0 54.938
44+
Mn(3) Mn+3 0.0 54.938
45+
Mn(6) MnO4-2 0.0 54.938
46+
Mn(7) MnO4- 0.0 54.938
47+
N NO3- 0.0 14.0067 14.0067
48+
N(-3) NH4+ 0.0 14.0067
49+
N(0) N2 0.0 14.0067
50+
N(+3) NO2- 0.0 14.0067
51+
N(+5) NO3- 0.0 14.0067
52+
Na Na+ 0.0 22.9898 22.9898
53+
Ni Ni+2 0.0 58.71 58.71
54+
O H2O 0.0 16.00 16.00
55+
O(-2) H2O 0.0 18.016
56+
O(0) O2 0.0 16.00
57+
P PO4-3 2.0 30.9738 30.9738
58+
Pb Pb+2 0.0 207.19 207.19
59+
Rb Rb+ 0.0 85.47 85.47
60+
S SO4-2 0.0 96.0616 32.064
61+
S(-2) H2S 0.0 32.064
62+
S(6) SO4-2 0.0 96.0616
63+
Se SeO4-2 0.0 78.96 78.96
64+
Se(-2) HSe- 0.0 78.96
65+
Se(4) SeO3-2 0.0 78.96
66+
Se(6) SeO4-2 0.0 78.96
67+
Si H4SiO4 0.0 60.0843 28.0843
68+
Sr Sr+2 0.0 87.62 87.62
69+
Zn Zn+2 0.0 65.37 65.37
70+
U UO2+2 0.0 238.0290 238.0290
71+
U(3) U+3 0.0 238.0290 238.0290
72+
U(4) U+4 0.0 238.0290 238.0290
73+
U(5) UO2+ 0.0 238.0290 238.0290
74+
U(6) UO2+2 0.0 238.0290 238.0290
7575

7676
SOLUTION_SPECIES
7777

‎database/iso.dat

+39-39
Original file line numberDiff line numberDiff line change
@@ -3,38 +3,38 @@
33
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat"
44

55
SOLUTION_MASTER_SPECIES
6-
E e- 1 0 0
7-
H H3O+ -1 H 1.008
8-
H(0) H2 0 H
9-
H(1) H3O+ -1 H
10-
O H2O 0 O 16
11-
O(0) O2 0 O
12-
O(-2) H2O 0 O
13-
Ca Ca+2 0 Ca 40.08
14-
Mg Mg+2 0 Mg 24.312
15-
Na Na+ 0 Na 22.9898
16-
K K+ 0 K 39.102
17-
Fe Fe+2 0 Fe 55.847
18-
Fe(+2) Fe+2 0 Fe
19-
Fe(+3) Fe+3 -2 Fe
20-
Al Al+3 0 Al 26.9815
21-
Si H4SiO4 0 SiO2 28.0843
22-
Cl Cl- 0 Cl 35.453
23-
C CO2 0 HCO3 12.0111
24-
C(4) CO2 0 HCO3
25-
C(-4) CH4 0 CH4
26-
S SO4-2 0 S 31.972
27-
S(6) SO4-2 0 SO4
28-
S(-2) HS- 1 S
29-
N NO3- 0 N 14.0067
30-
N(+5) NO3- 0 N
31-
N(+3) NO2- 0 N
32-
N(0) N2 0 N
33-
N(-3) NH4+ 0 N
34-
P PO4-3 2 P 30.9738
35-
F F- 0 F 18.9984
36-
Br Br- 0 Br 79.904
37-
Alkalinity CO2 0 50.05 50.05
6+
E e- 1 0 0
7+
H H3O+ -1 H 1.008
8+
H(0) H2 0 H
9+
H(1) H3O+ -1 H
10+
O H2O 0 O 16
11+
O(0) O2 0 O
12+
O(-2) H2O 0 O
13+
Ca Ca+2 0 Ca 40.08
14+
Mg Mg+2 0 Mg 24.312
15+
Na Na+ 0 Na 22.9898
16+
K K+ 0 K 39.102
17+
Fe Fe+2 0 Fe 55.847
18+
Fe(+2) Fe+2 0 Fe
19+
Fe(+3) Fe+3 -2 Fe
20+
Al Al+3 0 Al 26.9815
21+
Si H4SiO4 0 SiO2 28.0843
22+
Cl Cl- 0 Cl 35.453
23+
C CO2 0 HCO3 12.0111
24+
C(4) CO2 0 HCO3
25+
C(-4) CH4 0 CH4
26+
S SO4-2 0 S 31.972
27+
S(6) SO4-2 0 SO4
28+
S(-2) HS- 1 S
29+
N NO3- 0 N 14.0067
30+
N(+5) NO3- 0 N
31+
N(+3) NO2- 0 N
32+
N(0) N2 0 N
33+
N(-3) NH4+ 0 N
34+
P PO4-3 2 P 30.9738
35+
F F- 0 F 18.9984
36+
Br Br- 0 Br 79.904
37+
Alkalinity CO2 0 50.05 50.05
3838

3939
SOLUTION_SPECIES
4040
H3O+ = H3O+
@@ -639,11 +639,11 @@ CO2(g)
639639

640640
O2(g)
641641
O2 = O2
642-
# log_k -2.960
643-
# delta_h -1.844 kcal
644-
# log K from llnl.dat Dec 8, 2010
645-
log_k -2.8983
646-
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
642+
# log_k -2.960
643+
# delta_h -1.844 kcal
644+
# log K from llnl.dat Dec 8, 2010
645+
log_k -2.8983
646+
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
647647

648648
H2(g)
649649
H2 = H2
@@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS
11221122
# N2(aq)
11231123
Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
11241124
# NH3(aq)
1125-
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
1126-
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
1125+
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
1126+
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
11271127
Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
11281128
# NH4+
11291129
Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)

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