-
Notifications
You must be signed in to change notification settings - Fork 1
/
Copy pathKinec.v2.dat
12039 lines (11095 loc) · 362 KB
/
Kinec.v2.dat
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO.
#
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
#
# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database.
# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018))
#
# Several solid solutions have been added to the kinetics database to allow calculation of the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated in the kinetic part of the database by the suffix: _ss
#
#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
# README for the RATES blocks in the Kinec.v2.dat file
# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation), along with pH and temperature conditions. Note the rated of minerals glauconite and struvite were not added to the current database due to lack of thermodynamic data.
# The uncertainties associated with the dissolution rates generated using this database have been described in original manuscripts, and caution should be taken when using rates extrapolated well beyond the limits of the available experimental data.
# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation.
#------------------------------------------------
##Example data block for mineral end-members:
#KINETICS
#Albite # Name of the mineral
# -m0 1e-3 # Initial moles of mineral
# -parms 0 100 0 0 # Four parameters as explained below
##Example data block for selected mineral solid solutions (the identntity of the solid solutions are listed in Appendix in Hermanska et al. (2022)):
#KINETICS
#Augite_ss # Name of the mineral
# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions.
# -m0 100 # Initial moles of mineral
# -parms 0 0.0088183 0 2 # Four parameters as explained below
#------------------------------------------------
#Parameters:
#Four parameters are necessary when using rates from Kenec.dat:
# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1)
# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter)
# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant.
# 0: The surface area changes linearly with the moles of the mineral present
# 1: The surface area changes according to the geometry of dissolving cubes or spheres
#- The fourth parameter specifies the dissolution and precipitation option
# 0: allow dissolution and precipitation
# 1: allow precipitation only
# 2: allow dissolution only
#-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
#
# References for KINEC.v2.dat database description:
#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807
#
#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632
#
# and
#
# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation)
# ***the thermodynamic database is described below *******************
#
LLNL_AQUEOUS_MODEL_PARAMETERS
-temperatures
0.01 25 60 100
150 200 250 300
#debye huckel a (adh)
-dh_a
0.4939 0.5114 0.5465 0.5995
0.6855 0.7994 0.9593 1.2180
#debye huckel b (bdh)
-dh_b
0.3253 0.3288 0.3346 0.3421
0.3525 0.3639 0.3766 0.3925
-bdot
0.0374 0.0410 0.0438 0.0460
0.0470 0.0470 0.0340 0
#cco2 (coefficients for the Drummond (1981) polynomial)
-co2_coefs
-1.0312 0.0012806
255.9 0.4445
-0.001606
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
Al Al+3 0 Al 26.9815
Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05
B B(OH)3 0 B 10.811
B(3) B(OH)3 0 B -36.44179
Ba Ba+2 0 Ba 137.3270
C(-4) CH4 0 CH4 -33.31051
C(-3) C2H6 0 C2H6 -30.54674
C(-2) C2H4 0 C2H4 -28.08539
C HCO3- 1 HCO3 12.011
C(+2) CO 0 C -23.87691
C(+4) HCO3- 1 HCO3 -22.05727
Ca Ca+2 0 Ca 40.078
Ce Ce+3 0 Ce 140.115
Ce(+2) Ce+2 0 Ce
Ce(+3) Ce+3 0 Ce
Ce(+4) Ce+4 0 Ce
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl -17.43358
Cl(1) ClO- 0 Cl -16.11094
Cl(3) ClO2- 0 Cl -14.87484
Cl(5) ClO3- 0 Cl -13.71476
Cl(7) ClO4- 0 Cl
Co Co+2 0 Co 58.9332
Co(+2) Co+2 0 Co
Co(+3) Co+3 0 Co
Cr CrO4-2 0 CrO4-2 51.9961
Cr(+2) Cr+2 0 Cr
Cr(+3) Cr+3 0 Cr
Cr(+6) CrO4-2 0 Cr
Cd Cd+2 0 Cd 112.411
Cu Cu+2 0 Cu 63.546
Cu(+1) Cu+1 0 Cu
Cu(+2) Cu+2 0 Cu
E e- 0 0 0
Eu Eu+3 0 Eu 151.965
Eu(+2) Eu+2 0 Eu
Eu(+3) Eu+3 0 Eu
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Gd Gd+3 0 Gd 157.25
Gd(+3) Gd+3 0 Gd
H H+ -1 H 1.0079
H(0) H2 0 H
H(+1) H+ -1 0
K K+ 0 K 39.0983
Li Li+ 0 Li 6.941
Mg Mg+2 0 Mg 24.305
Mn Mn+2 0 Mn 54.938
Mn(+2) Mn+2 0 Mn
Mn(+3) Mn+3 0 Mn
Mn(+6) MnO4-2 0 Mn
Mn(+7) MnO4- 0 Mn
Mo MoO4-2 0 Mo 95.94
N NH3 1 N 14.0067
N(-3) NH3 1 N
N(0) N2 0 N
N(+3) NO2- 0 N
N(+5) NO3- 0 N
Na Na+ 0 Na 22.9898
Ni Ni+2 0 Ni 58.69
O H2O 0 O 15.994
O(-2) H2O 0 0
O(0) O2 0 O
P HPO4-2 2 P 30.9738
P(5) HPO4-2 2 P
Pb Pb+2 0 Pb 207.20
Pb(+2) Pb+2 0 Pb
Pb(+4) Pb+4 0 Pb
S SO4-2 0 SO4 32.066
S(-2) HS- 1 S
S(+2) S2O3-2 0 S
S(+3) S2O4-2 0 S
S(+4) SO3-2 0 S
S(+5) S2O5-2 0 S
S(+6) SO4-2 0 SO4
S(+7) S2O8-2 0 S
S(+8) HSO5- 0 S
Sc Sc+3 0 Sc 44.9559
Si SiO2 0 SiO2 28.0855
Sm Sm+3 0 Sm 150.36
Sm(+2) Sm+2 0 Sm
Sm(+3) Sm+3 0 Sm
Sr Sr+2 0.0 Sr 87.62
Th Th+4 0 Th 232.0381
Ti Ti(OH)4 0 Ti 47.88
U UO2+2 0 U 238.0289
U(+3) U+3 0 U
U(+4) U+4 0 U
U(+5) UO2+ 0 U
U(+6) UO2+2 0 U
Zn Zn+2 0 Zn 65.39
SOLUTION_SPECIES
#------------------
# 31 basis species
#------------------
Al+3 = Al+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -128.681 kcal/mol
-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86
B(OH)3 = B(OH)3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -256.82 kcal/mol
-Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89
Ca+2 = Ca+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -129.8 kcal/mol
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14
Cd+2 = Cd+2
-llnl_gamma 5.0000
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
# Enthalpy of formation: -18.14 kcal/mol
Cl- = Cl-
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -39.933 kcal/mol
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14
Co+2 = Co+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -13.9 kcal/mol
-Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97
CrO4-2 = CrO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -210.6 kcal/mol
-Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97
Cu+2 = Cu+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH 15.7 kcal/mol
-Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14
e- = e-
Eu+3 = Eu+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol
# deltafH -144.7 kcal/mol
-Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88
F- = F-
-llnl_gamma 3.5000
log_k 0
-delta_H 0 kJ/mol
# deltafH -80.15 kcal/mol
-Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14
Fe+2 = Fe+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -22.05 kcal/mol
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14
Gd+3 = Gd+3
-llnl_gamma 5
log_k 0
-delta_H 0 kJ/mol
# deltafH -164.2 kcal/mol
-Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88
H+ = H+
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -0 kJ/mol
HCO3- = HCO3-
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -164.898 kcal/mol
-Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88
HPO4-2 = HPO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -308.815 kcal/mol
-Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88
K+ = K+
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -60.27 kcal/mol
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14
Li+ = Li+
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -66.552 kcal/mol
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68
Mg+2 = Mg+2
-llnl_gamma 8
log_k 0
-delta_H 0 kJ/mol
# deltafH -111.367 kcal/mol
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14
Mn+2 = Mn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -52.724 kcal/mol
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14
MoO4-2 = MoO4-2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol
# deltafH -238.5 kcal/mol
-Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97
NH3 = NH3
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -19.44 kcal/mol
-Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89
Na+ = Na+
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -57.433 kcal/mol
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14
Ni+2 = Ni+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -12.9 kcal/mol
-Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88
H2O = H2O
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -68.317 kcal/mol
SO4-2 = SO4-2
-llnl_gamma 4
log_k 0
-delta_H 0 kJ/mol
# deltafH -217.4 kcal/mol
-Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14
Sc+3 = Sc+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -146.8 kcal/mol
-Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97
SiO2 = SiO2
-llnl_gamma 3
log_k 0
-delta_H 0 kJ/mol
# deltafH -209.775 kcal/mol
-Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89
Sm+3 = Sm+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol
# deltafH -165.2 kcal/mol
-Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88
Th+4 = Th+4
-llnl_gamma 11
log_k 0
-delta_H 0 kJ/mol
# deltafH -183.8 kcal/mol
-Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97
Ti(OH)4 = Ti(OH)4
-llnl_gamma 3
log_k 0
# deltafH -0 kcal/mol
-Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01
UO2+2 = UO2+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol
# deltafH -1019 kJ/mol
-Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97
Zn+2 = Zn+2
-llnl_gamma 6
log_k 0
-delta_H 0 kJ/mol
# deltafH -36.66 kcal/mol
-Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14
Ba+2 = Ba+2
-llnl_gamma 5.0
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
# Enthalpy of formation: -128.5 kcal/mol
Ce+3 = Ce+3
-llnl_gamma 9
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
# Enthalpy of formation: -167.4 kcal/mol
Pb+2 = Pb+2
-llnl_gamma 4.5
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
# Enthalpy of formation: 0.22 kcal/mol
Sr+2 = Sr+2
-llnl_gamma 5.0
log_k 0
-delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
# Enthalpy of formation: -131.67 kcal/mol
#-------------------
# 40 Redox couples
#-------------------
2H2O = O2 + 4H+ + 4e-
-CO2_llnl_gamma
log_k -85.9951
-delta_H 559.543 kJ/mol
# deltafH -2.9 kcal/mol
-analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45
# Range 0-350
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943
# Extrapol supcrt92
# Ref SHS89
SO4-2 + H+ = HS- + 2 O2
-llnl_gamma 3.5
log_k -138.3169
-delta_H 869.226 kJ/mol
# deltafH -3.85 kcal/mol
-analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5
# Range 0-350
-Vm 5.0119 4.9799 3.4765 -2.9849 1.44100
# Extrapol supcrt92
# Ref SH88
.5 O2 + 2 HS- = S2-2 + H2O
-llnl_gamma 4.0
log_k 33.2673
# deltafH -0 kcal/mol
-analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3
-mass_balance S(-2)2
# Range 0-350
-Vm 5.5797 5.8426 3.4536 -3.0205 3.10830
# Extrapol supcrt92
# Ref SH88
2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O
-llnl_gamma 4.0
log_k -40.2906
# deltafH -0 kcal/mol
-analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3
# Range 0-350
-Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940
# Extrapol supcrt92
# Ref SH88
H+ + HCO3- + H2O = CH4 + 2 O2
-llnl_gamma 3.0
log_k -144.1412
-delta_H 863.599 kJ/mol
# deltafH -21.01 kcal/mol
-analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3
# Range 0-350
-Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790
# Extrapol supcrt92
# Ref SH90
2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2
-llnl_gamma 3.0
log_k -228.6072
# deltafH -0 kcal/mol
#analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4
-analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2
# Range 0-350
-Vm 8.75 13.1051 1.6258 -3.3207 -0.06270
# Extrapol supcrt92
# Ref SH90
2 H+ + 2 HCO3- = C2H4 + 3 O2
-llnl_gamma 3.0
log_k -254.5034
-delta_H 1446.6 kJ/mol
# deltafH 24.65 kcal/mol
#analytic -0.30329e2 0.71187e-1 -0.73140e5
-analytic 6e-2 3.60e-2 -7.17e4
# Range 0-350
-Vm 7.856 12.6391 -1.8737 -3.3014 -0.4
# Extrapol supcrt92
# Ref SH90
HCO3- + H+ = CO + H2O + 0.5 O2
-llnl_gamma 3.0
log_k -41.7002
-delta_H 277.069 kJ/mol
# deltafH -28.91 kcal/mol
-analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5
# Range 0-350
-Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150
# Extrapol supcrt92
# Ref SM93
Cl- + 0.5 O2 = ClO-
-llnl_gamma 4.0
log_k -15.1014
-delta_H 66.0361 kJ/mol
# deltafH -25.6 kcal/mol
-analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1
# Range 0-350
-Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670
# Extrapol supcrt92
# Ref SSW+97, SH88
O2 + Cl- = ClO2-
-llnl_gamma 4.0
log_k -23.108
-delta_H 112.688 kJ/mol
# deltafH -15.9 kcal/mol
-analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5
# Range 0-350
-Vm 5.2163 4.958 3.7949 -2.9839 1.2637
# Extrapol supcrt92
# Ref SSW+97, SH88
1.5 O2 + Cl- = ClO3-
-llnl_gamma 3.5
log_k -17.2608
-delta_H 81.3077 kJ/mol
# deltafH -24.85 kcal/mol
-analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5
# Range 0-350
-Vm 7.1665 9.7172 1.9307 -3.1807 1.0418
# Extrapol supcrt92
# Ref SH88
2 O2 + Cl- = ClO4-
-llnl_gamma 3.5
log_k -15.7091
-delta_H 62.0194 kJ/mol
# deltafH -30.91 kcal/mol
-analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5
# Range 0-350
-Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699
# Extrapol supcrt92
# Ref SSW+97, SH88
H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O
-llnl_gamma 5.0
log_k -11.4845
-delta_H 10.3198 kJ/mol
# deltafH 22 kcal/mol
-analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1
# Range 0-350
-Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901
# Extrapol supcrt92
# Ref SSW+97, SH88
4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2
-llnl_gamma 4.5
log_k -21.6373
-delta_H 153.829 kJ/mol
# deltafH -34.3 kcal/mol
-analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2
# Range 0-350
-Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C
5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2
-llnl_gamma 9.0
log_k 8.3842
-delta_H -81.0336 kJ/mol
# deltafH -57 kcal/mol
-analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1
# Range 0-350
-Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C
Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2
-llnl_gamma 4.0
log_k -18.7704
-delta_H 145.877 kJ/mol
# deltafH 17.132 kcal/mol
-analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2
# Range 0-350
-Vm 0.807 -5.804 8.0165 -2.5390 0.40460
# Extrapol supcrt92
# Ref SSW+97, SH88
Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -27.5115
-delta_H 217.708 kJ/mol
# deltafH -126.1 kcal/mol
-analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5
# Range 0-350
-Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929
# Extrapol supcrt92
# Ref SSW+97, SH88
H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O
-llnl_gamma 9.0
log_k 8.4899
-delta_H -97.209 kJ/mol
# deltafH -11.85 kcal/mol
-analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1
# Range 0-350
-Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120
# Extrapol supcrt92
# Ref SSW+97, SH88
H2O = H2 + 0.5 O2
-CO2_llnl_gamma
log_k -46.1066
-delta_H 275.588 kJ/mol
# deltafH -1 kcal/mol
-analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5
# Range 0-350
-Vm 5.1427 4.7758 3.8729 -2.9764 -0.209
# Extrapol supcrt92
# Ref SHS89
SO4-2 + H+ + 0.5 O2 = HSO5-
-llnl_gamma 4.0
log_k -17.2865
-delta_H 140.038 kJ/mol
# deltafH -185.38 kcal/mol
-analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2
# Range 0-350
-Vm 8.9391 14.043 0.2349 -3.3594 0.86110
# Extrapol supcrt92
# Ref SSW+97, SH88
Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O
-llnl_gamma 5.0
log_k -4.0811
-delta_H -65.2892 kJ/mol
# deltafH -34.895 kcal/mol
-analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1
# Range 0-350
-Vm -2.932 -14.934 11.6041 -2.1615 2.70250
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 76mac match
2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+
-llnl_gamma 4.0
log_k -32.4146
-delta_H 151.703 kJ/mol
# deltafH -156 kcal/mol
-analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2
# Range 0-350
-Vm 5.6596 6.0368 3.3786 -3.0285 2.98030
# Extrapol supcrt92
# Ref SSW+97, SH88
2 NH3 + 1.5 O2 = N2 + 3 H2O
-llnl_gamma 3.0
log_k 116.4609
-delta_H -687.08 kJ/mol
# deltafH -2.495 kcal/mol
-analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5
# Range 0-350
-Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680
# Extrapol supcrt92
# Ref SHS89
1.5 O2 + NH3 = NO2- + H+ + H2O
-llnl_gamma 3.0
log_k +46.8653
-delta_H -290.901 kJ/mol
# deltafH -25 kcal/mol
-analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4
# Range 0-350
-Vm 5.5864 5.859 3.4472 -3.0212 1.18470
# Extrapol supcrt92
# Ref SH88
2 O2 + NH3 = NO3- + H+ + H2O
-llnl_gamma 3.0
log_k 62.1001
-delta_H -387.045 kJ/mol
# deltafH -49.429 kcal/mol
-analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5
# Range 0-350
-Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770
# Extrapol supcrt92
# Ref SH88
2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O
-llnl_gamma 5.0
log_k -25.2076
# deltafH -0 kcal/mol
-analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1
# Range 0-350
-Vm 6.6784 8.528 2.3917 -3.1314 2.87720
# Extrapol supcrt92
# Ref SSW+97
2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O
-llnl_gamma 4.0
log_k 41.8289
# deltafH -0 kcal/mol
-analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3
# Range 0-350
-Vm 8.2257 12.3054 0.9087 -3.2876 2.75870
# Extrapol supcrt92
# Ref SSW+97
2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O
-llnl_gamma 4.0
log_k 70.7489
# deltafH -0 kcal/mol
-analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3
# Range 0-350
-Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810
# Extrapol supcrt92
# Ref SH88
O2 + H+ + 3 HS- = S3-2 + 2 H2O
-llnl_gamma 4.0
log_k 79.3915
# deltafH -0 kcal/mol
-analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6
-mass_balance S(-2)3
# Range 0-350
-Vm 6.7661 8.7396 2.315 -3.1403 2.97490
# Extrapol supcrt92
# Ref SH88
3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O
-llnl_gamma 4.0
log_k -6.2316
# deltafH -0 kcal/mol
-analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3
# Range 0-350
-Vm 8.4155 12.7691 0.7268 -3.3068 2.71310
# Extrapol supcrt92
# Ref SSW+97
1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O
-llnl_gamma 4.0
log_k 125.2958
# deltafH -0 kcal/mol
-analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3
-mass_balance S(-2)4
# Range 0-350
-Vm 7.9381 11.6012 1.1902 -3.2586 2.83900
# Extrapol supcrt92
# Ref SH88
4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O
-llnl_gamma 4.0
log_k -38.3859
# deltafH -0 kcal/mol
-analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3
# Range 0-350
-Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050
# Extrapol supcrt92
# Ref SSW+97
2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O
-llnl_gamma 4.0
log_k 170.9802
# deltafH -0 kcal/mol
-analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3
-mass_balance S(-2)5
# Range 0-350
-Vm 9.1107 14.4645 0.0649 -3.3770 2.70510
# Extrapol supcrt92
# Ref SH88
5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O
-llnl_gamma 4.0
log_k -99.4206
# deltafH -0 kcal/mol
-analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3
# Range 0-350
-Vm 8.8725 13.8806 0.2986 -3.3527 2.60760
# Extrapol supcrt92
# Ref SSW+97
H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O
-llnl_gamma 3.5
log_k 3.0070
# deltafH -0 kcal/mol
-analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2
# Range 0-350
-Vm 7.0244 9.3687 2.0708 -3.1662 1.10730
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
SO4-2 = SO3-2 + 0.5 O2
-llnl_gamma 4.5
log_k -46.6244
-delta_H 267.985 kJ/mol
# deltafH -151.9 kcal/mol
-analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2
# Range 0-350
-Vm 2.4632 -1.7691 6.4494 -2.7058 3.321
# Extrapol supcrt92
# Ref SSW+97, SH88
Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2
-llnl_gamma 4.5
log_k -47.9624
-delta_H 326.911 kJ/mol
# deltafH -120.5 kcal/mol
-analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4
# Range 0-350
-Vm -0.0353 -7.8592 8.8194 -2.454 1.1512
# Extrapol supcrt92
# Ref SSW+97, SH88
UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O
-llnl_gamma 5.0
log_k -64.8028
-delta_H 377.881 kJ/mol
# deltafH -489.1 kJ/mol
-analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5
# Range 0-350
-Vm -2.8438 -14.722 11.528 -2.1703 2.27520
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
2 H+ + UO2+2 = U+4 + H2O + 0.5 O2
-llnl_gamma 5.5
log_k -33.9491
-delta_H 135.895 kJ/mol
# deltafH -591.2 kJ/mol
-analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5
# Range 0-350
-Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2
-llnl_gamma 4.0
log_k -20.0169
-delta_H 133.759 kJ/mol
# deltafH -1025.13 kJ/mol
-analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2
# Range 0-350
-Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97
# Extrapol supcrt92, 64cri/cob
# Ref SSW+97, 92gre/fug match
#---------------------------
# 156 other aqueous species
#---------------------------
2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+
-llnl_gamma 4.0
log_k -5.595
-delta_H -46.8566 kJ/mol
# deltafH -372.08 kcal/mol
-analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5
# Range 0-350
-Vm 8.9971 14.1844 0.1805 -3.3653 1.39180
# Extrapol supcrt92
# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C
4 H2O + Al+3 = Al(OH)4- + 4 H+
-llnl_gamma 4.0
log_k -22.8833
-delta_H 180.899 kJ/mol
# deltafH -222.079 kcal/mol
-analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0
# Range 0-350
-Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
H2O + Al+3 = Al(OH)+2 + H+
-llnl_gamma 4.5
log_k -4.9571
-delta_H 49.798 kJ/mol
# deltafH -185.096 kcal/mol
-analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1
# Range 0-350
-Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86
# Extrapol supcrt92
# Ref SSW+97, 95pok/hel match
B(OH)3 = BO2- + H+ + H2O
-llnl_gamma 4.0
log_k -9.2449
-delta_H 16.3302 kJ/mol
# deltafH -184.6 kcal/mol
-analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1
# Range 0-350
-Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950
# Extrapol supcrt92
# Ref SH88
HCO3- + H+ = CO2 + H2O
-CO2_llnl_gamma
log_k 6.3447
-delta_H -9.7027 kJ/mol
# deltafH -98.9 kcal/mol
-analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1
# Range 0-350
-Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934
# Extrapol supcrt92
# Ref SSW01, SHS89
HCO3- = CO3-2 + H+
-llnl_gamma 4.5
log_k -10.3288
-delta_H 14.6984 kJ/mol
# deltafH -161.385 kcal/mol
-analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849
# Range 0-350
-Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140
# Extrapol supcrt92
# Ref SH88
NH3 + HCO3- = CN- + 2 H2O + 0.5 O2
-llnl_gamma 3.0
log_k -56.0505
-delta_H 344.151 kJ/mol
# deltafH 36 kcal/mol
-analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2
# Range 0-350
-Vm 5.4714 5.5813 3.5497 -3.0096 1.29000
# Extrapol supcrt92
# Ref SSW+97, SH88
HCO3- + H+ = HCOOH + 0.5 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -39.0524
-analytic -16.6 0.041 -10000 0 0 -1.205e-5
# Range 0-350
-Vm 6.3957 7.7713 2.8318 -3.1002 -0.33
# Extrapol supcrt92
# Ref Sho95
HCOOH = HCOO- + H+
-llnl_gamma 3.5 # EQ3/6 data0.sup
log_k -3.752994
-analytic -6.456 0.01694 0 0 0 -2.71e-5
# Range 0-350
-Vm 5.7842 4.7242 7.363 -2.9742 1.3003
# Extrapol supcrt92
# Ref Sho95
2 HCO3- + 2 H+ = CH3COOH + 2 O2
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k -141.99219
-analytic -6.037 0.0104 -42362 0 0 3.604e-5
# Range 0-350
-Vm 11.6198 5.218 2.5088 -2.9946 -0.15
# Extrapol supcrt92
# Ref Sho95
CH3COOH = CH3COO- + H+
-llnl_gamma 4.5
log_k -4.7572
# deltafH -0 kcal/mol
-analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2
# Range 0-350
-Vm 7.7525 8.6996 7.5825 -3.1385 1.31820
# Extrapol supcrt92
# Ref Sho95
2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O
-llnl_gamma 3.0 # EQ3/6 data0.sup
log_k 6.631821
-analytic 15.98 -4.41e-2 0 0 0 4.25e-5
# Range 0-350
-Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006
# Extrapol supcrt92
# Ref SM93