atlas EH-PH

Atlas of Eh-pH diagrams

Intercomparison of thermodynamic databases

Geological Survey of Japan Open File Report No.419

National Institute of Advanced Industrial Science and TechnologyResearch Center for Deep Geological Environments

Naoto TAKENO

May 2005

Contents

1 Introduction 7

2 Databases 7

3 Method for constructing Eh-pH diagrams 83.1 FACT/FACTSAGE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.2 SUPCRT/FLASK-AQ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.3 LLNL/GWB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.4 JNC-TDB/GWB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.5 HATCHES/FLASK-AQ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.6 OECD/NEA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93.7 OECD-NEA update . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10

4 Explanation of the diagrams and tables 10

5 Reliability and uncertainty 11

6 Description of the softwares and their execution environments 11

1

List of Tables

1 List of softwares used . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112 List of Ac species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133 List of Ag species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174 List of Al species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 215 List of Am species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 256 List of As species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 297 List of Au species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 328 List of B species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 359 List of Ba species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3910 List of Be species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4311 List of Bi species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4612 List of Br species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4813 List of C species (1) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5014 List of C species (2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5115 List of Ca species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5516 List of Cd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5917 List of Ce species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6318 List of Cl species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6619 List of Cm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6920 List of Co species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7321 List of Cr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7722 List of Cs species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8123 List of Cu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8524 List of Dy species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8825 List of Er species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9026 List of Eu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9327 List of F species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9728 List of Fe species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10129 List of Fr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10430 List of Ga species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10631 List of Gd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10832 List of Ge species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11033 List of Hf species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11234 List of Hg species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11535 List of Ho species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11836 List of I species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12137 List of In species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12438 List of K species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12739 List of La species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13140 List of Li species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13541 List of Lu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13842 List of Mg species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14143 List of Mn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14544 List of Mo species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14945 List of N species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15346 List of Na species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15747 List of Nb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16148 List of Nd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16549 List of Ni species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16950 List of Np species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17351 List of Os species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 176

2

52 List of P species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17953 List of Pa species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18354 List of Pb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18755 List of Pd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19056 List of Pm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19257 List of Po species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19458 List of Pr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19659 List of Pt species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19860 List of Pu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20161 List of Ra species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20562 List of Rb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20863 List of Re species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21064 List of Rh species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21265 List of Ru species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21566 List of S species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21967 List of Sb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22368 List of Sc species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22669 List of Se species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22970 List of Si species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23371 List of Sm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23772 List of Sn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24173 List of Sr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24574 List of Tb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24875 List of Tc species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25176 List of Te species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25477 List of Th species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25778 List of Tl species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26079 List of Tm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26280 List of U species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26581 List of V species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26982 List of W species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27283 List of Y species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27484 List of Yb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27685 List of Zn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27986 List of Zr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 283

3

List of Figures

1 Flow chart of creating this report . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82 Legend of Eh-pH diagram . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103 Eh-pH diagrams of the system Ac-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 144 Eh-pH diagrams of the system Ac-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 155 Eh-pH diagrams of the system Ag-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 186 Eh-pH diagrams of the system Ag-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 197 Eh-pH diagrams of the system Al-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 228 Eh-pH diagrams of the system Al-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 239 Eh-pH diagrams of the system Am-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 2610 Eh-pH diagrams of the system Am-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 2711 Eh-pH diagrams of the system As-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 3012 Eh-pH diagrams of the system As-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 3113 Eh-pH diagrams of the system Au-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 3314 Eh-pH diagrams of the system B-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 3615 Eh-pH diagrams of the system B-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 3716 Eh-pH diagrams of the system Ba-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 4017 Eh-pH diagrams of the system Ba-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 4118 Eh-pH diagrams of the system Be-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 4419 Eh-pH diagrams of the system Be-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 4520 Eh-pH diagrams of the system Bi-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 4721 Eh-pH diagrams of the system Br-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 4922 Eh-pH diagrams of the system C-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 5223 Eh-pH diagrams of the system C-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 5324 Eh-pH diagrams of the system Ca-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 5625 Eh-pH diagrams of the system Ca-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 5726 Eh-pH diagrams of the system Cd-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 6027 Eh-pH diagrams of the system Cd-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 6128 Eh-pH diagrams of the system Ce-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 6429 Eh-pH diagrams of the system Ce-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 6530 Eh-pH diagrams of the system Cl-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 6731 Eh-pH diagrams of the system Cm-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 7032 Eh-pH diagrams of the system Cm-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 7133 Eh-pH diagrams of the system Co-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 7434 Eh-pH diagrams of the system Co-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 7535 Eh-pH diagrams of the system Cr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 7836 Eh-pH diagrams of the system Cr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 7937 Eh-pH diagrams of the system Cs-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 8238 Eh-pH diagrams of the system Cs-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 8339 Eh-pH diagrams of the system Cu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 8640 Eh-pH diagrams of the system Cu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 8741 Eh-pH diagrams of the system Dy-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 8942 Eh-pH diagrams of the system Er-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 9143 Eh-pH diagrams of the system Eu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 9444 Eh-pH diagrams of the system Eu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 9545 Eh-pH diagrams of the system F-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 9846 Eh-pH diagrams of the system F-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 9947 Eh-pH diagrams of the system Fe-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 10248 Eh-pH diagrams of the system Fe-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 10349 Eh-pH diagrams of the system Fr-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 10550 Eh-pH diagrams of the system Ga-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 10751 Eh-pH diagrams of the system Gd-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . 109

4

52 Eh-pH diagrams of the system Ge-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 11153 Eh-pH diagrams of the system Hf-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 11354 Eh-pH diagrams of the system Hg-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 11655 Eh-pH diagrams of the system Hg-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 11756 Eh-pH diagrams of the system Ho-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 11957 Eh-pH diagrams of the system I-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . . 12258 Eh-pH diagrams of the system I-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . . 12359 Eh-pH diagrams of the system In-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 12560 Eh-pH diagrams of the system K-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 12861 Eh-pH diagrams of the system K-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 12962 Eh-pH diagrams of the system La-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 13263 Eh-pH diagrams of the system La-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 13364 Eh-pH diagrams of the system Li-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 13665 Eh-pH diagrams of the system Li-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 13766 Eh-pH diagrams of the system Lu-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 13967 Eh-pH diagrams of the system Mg-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 14268 Eh-pH diagrams of the system Mg-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 14369 Eh-pH diagrams of the system Mn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 14670 Eh-pH diagrams of the system Mn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 14771 Eh-pH diagrams of the system Mo-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 15072 Eh-pH diagrams of the system Mo-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 15173 Eh-pH diagrams of the system N-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 15474 Eh-pH diagrams of the system N-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 15575 Eh-pH diagrams of the system Na-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 15876 Eh-pH diagrams of the system Na-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 15977 Eh-pH diagrams of the system Nb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 16278 Eh-pH diagrams of the system Nb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 16379 Eh-pH diagrams of the system Nd-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 16680 Eh-pH diagrams of the system Nd-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 16781 Eh-pH diagrams of the system Ni-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 17082 Eh-pH diagrams of the system Ni-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 17183 Eh-pH diagrams of the system Np-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 17484 Eh-pH diagrams of the system Np-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 17585 Eh-pH diagrams of the system Os-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 17786 Eh-pH diagrams of the system P-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 18087 Eh-pH diagrams of the system P-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 18188 Eh-pH diagrams of the system Pa-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 18489 Eh-pH diagrams of the system Pa-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 18590 Eh-pH diagrams of the system Pb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 18891 Eh-pH diagrams of the system Pb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 18992 Eh-pH diagrams of the system Pd-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 19193 Eh-pH diagrams of the system Pm-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . 19394 Eh-pH diagrams of the system Po-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 19595 Eh-pH diagrams of the system Pr-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 19796 Eh-pH diagrams of the system Pt-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 19997 Eh-pH diagrams of the system Pu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 20298 Eh-pH diagrams of the system Pu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 20399 Eh-pH diagrams of the system Ra-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 206100 Eh-pH diagrams of the system Ra-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 207101 Eh-pH diagrams of the system Rb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 209102 Eh-pH diagrams of the system Re-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 211103 Eh-pH diagrams of the system Rh-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 213

5

104 Eh-pH diagrams of the system Ru-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 216105 Eh-pH diagrams of the system Ru-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 217106 Eh-pH diagrams of the system S-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 220107 Eh-pH diagrams of the system S-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 221108 Eh-pH diagrams of the system Sb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 224109 Eh-pH diagrams of the system Sb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 225110 Eh-pH diagrams of the system Sc-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 227111 Eh-pH diagrams of the system Se-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 230112 Eh-pH diagrams of the system Se-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 231113 Eh-pH diagrams of the system Si-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 234114 Eh-pH diagrams of the system Si-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 235115 Eh-pH diagrams of the system Sm-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 238116 Eh-pH diagrams of the system Sm-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 239117 Eh-pH diagrams of the system Sn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 242118 Eh-pH diagrams of the system Sn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 243119 Eh-pH diagrams of the system Sr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 246120 Eh-pH diagrams of the system Sr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 247121 Eh-pH diagrams of the system Tb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 249122 Eh-pH diagrams of the system Tc-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 252123 Eh-pH diagrams of the system Tc-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 253124 Eh-pH diagrams of the system Te-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 255125 Eh-pH diagrams of the system Th-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . 258126 Eh-pH diagrams of the system Th-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . 259127 Eh-pH diagrams of the system Tl-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 261128 Eh-pH diagrams of the system Tm-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . 263129 Eh-pH diagrams of the system U-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 266130 Eh-pH diagrams of the system U-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 267131 Eh-pH diagrams of the system V-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 270132 Eh-pH diagrams of the system V-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 271133 Eh-pH diagrams of the system W-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 273134 Eh-pH diagrams of the system Y-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 275135 Eh-pH diagrams of the system Yb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . . 277136 Eh-pH diagrams of the system Zn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 280137 Eh-pH diagrams of the system Zn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 281138 Eh-pH diagrams of the system Zr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . 284139 Eh-pH diagrams of the system Zr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . 285

6

1 Introduction

This open le report aims to present an intercomparison of thermodynamic databases by means of Eh-pH diagrams, which are practical and useful for understanding geochemical behavior of elements. AnEh-pH diagram depicts the dominant aqueous species and stable solid phases on a plane dened by theEh and pH axes. In an Eh-pH diagram, the solid stability area is related to the saturation condition,and dominant aqueous species give us fundamental information on sorption and colloid phenomena aswell as surface characteristics of materials. Eh-pH diagrams are thus essential to understanding soluteand radionuclide transport in groundwater.

The most well-known studies on comprehensive Eh-pH diagrams are those of Pourbaix (1966) andBrookins (1988). The former discussed corrosion, passivation and immunity of materials, while thelatter reported geochemical aspects of the geological disposal of radioactive wastes. These studieshave been followed by many thermodynamic databases.

With the ever increasing CPU power of computers, we have started utilizing geochemical codes forcalculation of complex chemical reactions. Thus, thermodynamic databases have gained importancefrom a practical perspective.

Certain geochemical codes enable us to obtain Eh-pH diagrams easily and quickly. With the aid ofsoftware, Eh-pH diagrams can provide us with good insight into the state of the art in thermodynamicdatabases and the dierences between them.

It should be noted that this open le report presents the Eh-pH diagrams calculated from databasesas is, without any critical comments. It should also be noted that Eh-pH diagrams representone aspect of thermodynamic databases and databases are often updated, thus this report is only asnapshot of the present. I would be very pleased if this open le report proves useful in helping thereaders use thermodynamic databases.

2 Databases

Let us compare the seven databases listed below. The rst database is generic and popular in inorganicchemical engineering. The second and third are generic and popular in geochemistry. The fourth andfth serve for safety assessment of geological disposal of radioactive wastes, but their coverage ofchemical species is suciently wide to be suitable for generic use. The sixth and seventh databasesmainly cover data on radioactive elements, with incomplete data on other elements. The current reportpresents only Eh-pH diagrams of radioactive elements included in the sixth and seventh databases.

1. FACT (FACT database) bundled with commercially available software FACTSAGE (FactSage5.2) (Bale et al., 2002) released by GTT-Technologies.

2. SUPCRT: SUPCRT92 (Johnson et al., 1992) applied with 98 update distributed by EveretteShock from his website on the Internet.

3. Default database thermo.dat based on LLNL (Lawrence Livermore National Lab.) data0.3245r46, bundled with commercially available software GWB (Geochemists Workbench) writ-ten by C. M. Bethke, Illinois University.

4. JNC-TDB (011213g0 and 011213g2) distributed by Japan Nuclear Cycle Organization from theirwebsite (http://migrationdb.jnc.go.jp/).

5. HATCHES (ZZ-HATCHES-15) distributed by NEA (Nuclear Energy Agency) Computer Pro-gram Services.

6. Databases tabulated in OECD/NEA Chemical Thermodynamics series 1-4 (Grenthe et al., 1992;Silva et al., 1995; Rard et al., 1999; Lemire et al., 2001).

7. Databases tabulated in OECD/NEA Chemical Thermodynamics series 5 (Guillaumont et al.,2003) which is the updated version of the same series 1-4.

7

FACT

LLNL

JNC-TDB

intermediatefile

X windowgraphics .xwd .bmp

.pdf

SUPCRTHATCHESOECD-NEAOECD-NEAupdate

FLASK-AQ EhpHdraw xwd convert

FactSage(EpH)

GWB(Act2)

GWB(Act2).ps

AcrobatDistiller Illustrator LaTeX dvips

.eps .dvi .ps printout

template

ListStarSuite

.psps2epsi

.bmptemplate

Figure 1: Flow chart of creating this reportSoftware is in italics. Dot name represents a le with format indicated by extention.

3 Method for constructing Eh-pH diagrams

The present report includes Eh-pH diagrams for the X-H-O system, where X = the symbol of anelement like Na, K. This is the most important system for the chemical description of elements ingroundwater. To understand the geochemical system of the natural barrier, we took account of notonly radioactive elements, but also other elements included in the databases. However, OECD-NEAdatabases were excluded due to their restricted coverage of the data on non-radioactive elements.Total concentration of elements is 1010 mole/kg for all diagrams. Such a low concentration enablesus to safely assume the activity coecient to be unity and impedes precipitation of the solid phaseswhich hide the area of dominant aqueous species in the Eh-pH diagram.

To avoid unexpected errors during data conversion, databases bundled with commercially availablesoftware and databases distributed in the specic format of the software are handled with appropriatesoftware to draw Eh-pH diagrams. Databases of the former type are FACT and LLNL, bundledwith FACTSAGE and GWB, respectively. The database of the latter type is JNC-TDB, which isdistributed in three formats: EQ3/6, PHREEQC, and GWB. In this report, a version in the GWBformat was used. For the other databases, namely SUPCRT, HATCHES, OECD-NEA, and OECD-NEAupdate, the in-house software FLASK-AQ and its companion software EhpHdraw were used todraw the Eh-pH diagrams.

The drawing method for Eh-pH diagrams is well explained in many textbooks of chemical ther-modynamics (e.g. Garrels and Christ, 1965). The algorithm for drawing Eh-pH diagrams is notdocumented in the commercially available software FACTSAGE and GWB.

FLASK-AQ calculates concentration of aqueous species in equilibrium and moles of stable solid (ifpresent) on grids into which Eh and pH are divided, the Eh in 0.005 V increments from -0.8 V to 1.2V, the pH in increments of 0.04 from 0 to 14, and outputs the dominant species and the stable solid.Companion program EhpHdraw draws Eh-pH diagrams using the output of FLASK-AQ. This methodresembles that reported by Anderko et al. (1997). Unfortunately, since Anderko et al. (1997) didnot describe their method in detail, I cannot compare the two methods. The accuracy of the presentmethod for drawing boundaries between dominant species or solids depends on the grid size, whichinevitably leads to errors as large as 0.0025 V and 0.02 units for Eh and pH, respectively. The followingsubsections describe the method for drawing Eh-pH diagrams for each database. The database nameand software name (both in abbreviation) are concatenated by a slash (Figure 1).

8

3.1 FACT/FACTSAGE

Eh-pH diagrams are created with EpH of FACTSAGE and saved as a BMP le. This le is used as atemplate for the line drawing software Illustrator (Adobe Illustrator) and resized to the common axiallength.

3.2 SUPCRT/FLASK-AQ

The FLASK-AQ input le was created from the output of SUPCRT92. FLASK-AQ creates an inter-mediate le from which EhpHdraw draws an Eh-pH diagram on the X window system. This Eh-pHdiagram is captured to an X window dump le using xwd, and then converted to a BMP le with Im-ageMagic. This BMP le is used as a template for Illustrator and resized to the common axial length.An enormous amount of organic species in this database are expressed stoichiometrically in terms ofC, H, and O as basis species. Calculations reveal that almost all organic species are decomposed underthe stability eld of water under ambient conditions.

3.3 LLNL/GWB

The Eh-pH diagram is created with Act2 of GWB and is saved as a PostScript le. This le is convertedto a PDF (portable document le) le with Adobe Acrobat Distiller and opened with Illustrator andresized to the common axial length.

3.4 JNC-TDB/GWB

The Eh-pH diagram is created with Act2 of GWB and saved as a PostScript le. This le is convertedto a PDF le with Adobe Acrobat Distiller and opened with Illustrator and resized to the commonaxial length. All diagrams were rst created using 011213g0, and S and U data were updated with011213g2, xing the erroneous S and U data in the previous version. Visual inspection conrms thatall diagrams other than those of S and U are identical between 011213g0 and 011213g2, i.e., that alldiagrams from 011213g0 remained unchanged except those of S and U.

3.5 HATCHES/FLASK-AQ

The les of EQ3/6 format data bundled with HATCHES are combined into a single le in which someaux species with the improper keyword basis were corrected. This le is converted to a FLASK-AQinput le using the in-house software AIST TDBCONVERT. FLASK-AQ creates the intermediate lefrom which EhpHdraw draws an Eh-pH diagram on the X window system. This diagram is capturedto an X window dump le using xwd, and then converted to a BMP le with ImageMagic. ThisBMP le is used as a template for Illustrator and resized to the common axial length.

Organic species are expressed stoichiometrically in terms of the ligand species. Note that thismethod diers from the case of SUPCRT/FLASK-AQ. However, this dierence does not aect theEh-pH diagrams because ligand species are not included in the X-H-O system.

3.6 OECD/NEA

The tables listing the Standard Gibbs Free Energy of formation for the elements in the OECD-NEAChemical Thermodynamics vol. 1-4 are entered into a spread sheet and saved as a text le andconverted into FLASK-AQ format using in-house software. FLASK-AQ creates the intermediate lefrom which EhpHdraw draws the Eh-pH diagram in the X window system. This Eh-pH diagram iscaptured to an X window dump le using xwd, and then converted into a BMP le with ImageMagic.This BMP le is used as a template for Illustrator and resized to the common axial length.

9

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Eh(V

)Ac[3+]

AcOH[2+]

Ac(OH)2[+] Ac(OH)3(c)

Ac (JNC-TDB/GWB)

Symbol Database

Software

Stability fieldof water

(298.15K, 105 Pa)

Solid phasein bold

Figure 2: Legend of Eh-pH diagram

3.7 OECD-NEA update

The source database of OECD-NEA Chemical Thermodynamics vol. 5 was processed in the same wayas OECD/NEA described above.

4 Explanation of the diagrams and tables

Tables and diagrams are presented in alphabetical order of the chemical symbol of the element. Thetables precede the diagrams for each element. The top row of the table contains the database name.The database name and software name (both abbreviation) concatenated with a slash (/) are foundabove the diagram next to the chemical symbol of the element (Figure 2). A blank column in the tableand NODATA in the diagram mean either no data for elements or no data for aqueous species ofelements. The expression of the chemical formula used in the table and diagram is the same as in thesource database, namely as is. This was done to abide by the concept of the database compilers.Consequently, it should be noted that the expression for hydration and the solid phase diers betweenthe databases. The expression for the charge has the same style throughout, while the expression forthe solid has many variants: am denotes amorphous, c or cr denotes crystalline, s or no indexindicates no discrimination for amorphous or crystalline. Some solid phases are labeled with mineralnames. FACT database uses s1, s2, s3 notation for polymorph phases, and the present reportuses the same notation for the diagram from FACT/FACTSAGE. The names of solid phases in thetable and diagram are typed in bold face. The area between the two diagonal lines from the upper leftto the lower right in the diagram indicates the stability eld of water at 298.15 K and 105 Pa. Thetables list chemical species whose Eh-pH diagrams can be drawn individually for the database. Certainchemical species do not appear in the diagram because they are unstable or no data is available onthem. Thus, it is important to consult the table carefully when using the diagrams.

10

Table 1: List of softwares used

Software Version OS DescriptionAcrobat Distiller 4.0 Windows 2000 Professional conversion from PS to pdfconvert 5.3.8 Linux (SuSE 7.3) conversion from xwd to bmpEhpHdraw 1.0 Linux (SuSE 7.3) X window software for Eh-pH drawingFactSage 5.2 Windows 2000 Server Eh-pH calculation and drawingFLASK-AQ 1.1 Linux (SuSE 7.3) Eh-pH calculationGWB 4.0 Windows 2000 Server Eh-pH calculation and drawingIllustrator 8.0 Windows 2000 Professional nal drawing of Eh-pH diagramsIntel C++ compiler 7.0 Linux (SuSE 7.3) compiling FLASK-AQ and EhpHdrawpdvips 5.92b p1.6 Linux (Fedra CORE 2) conversion from dvi to PS and printingpLaTeX tetex 2.0.2 Linux (Fedra CORE 2) document processing of this reportps2epsi 5.2.1 Linux (Fedra CORE 2) conversion from PS to epsiStarSuite 6.0 Linux (RedHat 9.0) writing tables of speciestdbconvert 1.0 Linux (RedHat 9.0) database le convertxwd X11R6.5 Linux (SuSE 7.3) X window dump software

5 Reliability and uncertainty

The reliability and uncertainty of diagrams depend on the following three factors. 1) Reliability ofand error in the data in the databases, 2) Uncertainty of the software used for Eh-pH calculation, 3)Fidelity of the drawing. The error is not mentioned in the databases except the OECD-NEA ChemicalThermodynamics Series. The uncertainty in the commercial softwares for drawing Eh-pH diagramsis not described. The uncertainty in FLASK-AQ depends on grid size, as already mentioned. Thedelity of the drawing is conrmed within the grid size of FLASK-AQ by visual inspection. Thus,the overall error excluding errors stemming from the databases and commercial softwares are within0.0025 V for Eh and 0.02 units for pH.

6 Description of the softwares and their execution environments

The software used for Eh-pH calculation are GTT-Technologies FactSage 5.2 and Illinois UniversityGeochemists Workbench 4.0 and the in-house software AIST FLASK-AQ 1.1. FactSage 5.2 and Geo-chemists Workbench 4.0 are executed under a Microsoft Windows 2000 Server on a Dell PowerEdge2600 (Xeon 2.4GHz x2 SMP with 4GB memory). FLASK-AQ 1.1 is executed under SuSE Linux 7.3(kernel 2.4.20) on HIT PC (Pentium4 2.8 GHz with 1GB memory). FLASK-AQ 1.1 was compiled withIntel C++ 7.0 compiler and executed with batch scheduling software LSF 4.2. To obtain the Eh-pHdiagrams from the intermediate le of FLASK-AQ 1.1, the in-house software AIST EhpHdraw wasused. ZZ-HATCHES-15 data was converted into the FLASK-AQ format using the in-house softwareAIST TDBCONVERT coded by Nihon sgi. All in-house software of AIST will be released to thegeneral public in the future.

To obtain snapshots of the Eh-pH diagram drawn by EhpHdraw, the X Window dump softwarexwd was used. To convert from the XWD to BMP format, convert of ImageMagic was used.These procedures were carried out under Red Hat Linux 9 or Fedra Core 2 on an IA32 PC.

Conversion from the PostScript le to the PDF le was performed with Adobe Acrobat Distiller4.0. Trace of the template image, resizing and cosmetics of the diagrams, and outputting to the EPSle were performed using Adobe Illustrator 8.0 under Microsoft Windows 2000 Professional on anIA32 PC.

The lists of chemical species in the tables were created with Sun StarSuite 6.0 and saved asPostScript les and converted into EPS les with ps2epsi under Fedra Core 2 on an IA32 PC. Thenal draft of this report was printed out using LaTeX and dvips, on a Laser printer under Fedra

11

Core 2 on an IA32 PC (Table 1).The names of the software, formats, and hardware are trademarks or registered trademarks and

the property of their owners.

References

Anderko, A. and Shuler, P.J. (1998) A computational approach to predicting the formation of ironsulde species using stability diagrams, Computers & Geosciences, 23, 647-658.

Bale, C.W., Chartrand, P., Degtrev, S.A. , Eriksson, G., Hack, K., Ben Mahfoud, R., Melancon, J.,Pelton, A.D., and Petersen, S. (2002) FactSage thermochemical software and databases, Calphad,26, 189-228.

Brookins, D.G. (1988) Eh-pH diagrams for geochemistry, Springer-Verlag New York, 176p.

Garrels, R.M. and Christ, C.L. (1965) Solution, minerals and equilibria, Freeman, Cooper & com-pany, San Francisco, 450p.

Johnson, J.W., Oelkers, E.H., and Helgeson, H.C. (1992) SUPCRT92: a software package for calcu-lating the standard molal thermodynamic properties of minerals gases, aqueous species, andreactions from 1 to 5000 bar and 0 to 1000C, Computers & Geosciences, 18, 899-947.

Grenthe, I., Fuger, J., Konings, R.J.M. , Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner,H. (1992) Chemical Thermodynamics of Uranium (Wanner, H., Forest, I., Nuclear Energy Agency,Organisation for Economic Co-operation, Development eds.), vol. 1, Chemical Thermodynamics,North Holland Elsevier Science Publishers B.V., Amsterdam, 715p.

Guillaumont, R., Fanghanel, T., Neck, V., Fuger, J. , Palmer, D.A., Grenthe, I., and Rand, M.H.(2003) Update on the chemical thermodynamics of uranium, neptunium, plutonium, americiumand technetium (Mompean, F.J., Illemassene, M., Domenech-Orti, C., and Ben-Said K., NuclearEnergy Agency Data Bank, Organisation for Economic Co-operation, Development eds.), vol. 5Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 964p.

Lemire, R.J., Fuger, J., Nitsche, H., Potter, P.E. , Rand, M.H., Rydberg, J., Spahiu, K., Sullivan,J.C., Ullman, W.J., Vitorge,P., and Wanner, H.(2001) Chemical Thermodynamics of Neptuniumand Plutonium (Nuclear Energy Agency Data Bank, Organisation for Economic Co-operation,Development ed.), vol. 4, Chemical Thermodynamics, North Holland Elsevier Science PublishersB.V., Amsterdam. 845p.

Pourbaix, M. (1966) Atlas of electrochemical equilibria in aqueous solutions (English edition), Perg-amon press, Oxford, 644p.

Rard, J.A., Rand, M.H., Anderegg, G., and Wanner, H. (1999) Chemical Thermodynamics of Tech-netium (Sandino, M.C.A., Osthols, E., Nuclear Energy Agency Data Bank, Organisation forEconomic Co-operation, Development eds.), vol. 3, Chemical Thermodynamics, North HollandElsevier Science Publishers B.V., Amsterdam, 544p.

Silva, R.J., Bidoglio, G., Rand, M.H. , Robouch, P.B., Wanner, H., and Puigdomenech, I. (1995)Chemical Thermodynamics of Americium (Nuclear Energy Agency, Organisation for EconomicCo-operation, Development ed.), vol. 2, Chemical Thermodynamics, North Holland Elsevier Sci-ence Publishers B.V., Amsterdam, 374p.

12

Table 2: List of Ac speciesFACT SUPCRT LLNL JNC-TDB

Ac[3+], AcOH[2+],Ac(OH)2[+],Ac(OH)3(aq),Ac(OH)3(am),Ac(OH)3(c)

HATCHES

Ac[3+], AcOH[2+],Ac(OH)3

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Eh(V

)

Ac (FACT/FACTSAGE)

Ac[3+]

AcOH[2+]

Ac(OH)2[+] Ac(OH)3(c)

Ac (SUPCRT/FLASK-AQ)

Ac ( LLNL/GWB) Ac (JNC-TDB/GWB)

NO DATA NO DATA

NO DATA

Figure 3: Eh-pH diagrams of the system Ac-O-H (1).

Ac = 1010, 298.15K, 105 Pa.

14

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Eh(V

)

Ac(OH)3

Ac[3+]

AcOH[2+]

Ac (HATCHES/FLASK-AQ)

Figure 4: Eh-pH diagrams of the system Ac-O-H (2).

Ac = 1010, 298.15K, 105 Pa.

15

Table 3: List of Ag speciesFACT SUPCRT LLNL JNC-TDB

Ag[+], AgOH(aq),Ag(OH)2[-],Ag2O(s),Ag2O2(s), Ag2O3(s),Ag(Native silver)

Ag[2+], Ag[+],AgOH(aq), AgO[-],Ag(Native silver)

Ag[+], Silver Ag[+]

HATCHES

Ag[+], Ag(OH)2[-],AgOH(aq), Ag, Ag2O,Ag2O2, Ag2O3

17

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Eh(V

)Ag(s)

Ag2O3(s)

AgOH(aq)

Ag(OH)2[-]

Ag2O2(s)

Ag[+]

Ag(s)

AgO[-]

AgOH(aq)Ag[+]

Ag (FACT/FACTSAGE) Ag (SUPCRT/FLASK-AQ)

Ag (LLNL/GWB) Ag (JNC-TDB/GWB)

Ag[+]

Ag(s)

Ag[+]

Figure 5: Eh-pH diagrams of the system Ag-O-H (1).

Ag = 1010, 298.15K, 105 Pa.

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Eh(V

)Ag (HATCHES/FLASK-AQ)

Ag2O3(s)

Ag[+]

Ag(OH)2[-]

Ag(s)

Ag2O2(s)

Figure 6: Eh-pH diagrams of the system Ag-O-H (2).

Ag = 1010, 298.15K, 105 Pa.

19

Table 4: List of Al speciesFACT SUPCRT LLNL JNC-TDB

Al[3+], AlO2[-],AlOH[2+], Al(s),AlH3(s), Al2O3(s),Al2O3(s2),Al2O3(s3),Al2O3(s4),Al(OH)3(s),Al2O3(H2O)(s),Al2O3(H2O)(s2),Al2O3(H2O)3(s)

AlO[+], HAlO2(aq),Al[3+], AlO2[-],AlOH[2+],Al2O3(Corundum),AlO(OH)(Diaspore),AlO(OH)(Boehmite),Al(OH)3(Gibbsite),AlO[+], HAlO2(aq)

Al[3+], Al(OH)2[+],Al(OH)3(aq),Al(OH)4[-]Al13O4(OH)24[7+],Al2(OH)2[4+],Al3(OH)4[5+],AlOH[2+],Boehmite,Corundum,Diaspore, Gibbsite

Al[3+], AlOH[2+],Al(OH)2[+],Al(OH)3(aq),Al(OH)4[-],Gibbsite

HATCHES

Al[3+],Al(OH)[2+],Al(OH)2[+],Al(OH)3(aq),Al(OH)4[-],Boehmite,Corundum,Diaspore, Gibbsite

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AlO2[-]

Al2O3(H2O)(s)

AlOH[2+]

Al[3+]

Al (FACT/FACTSAGE)

Al[3+]

AlOH[2+]

HAlO2(aq)

AlO2[-]

Al (SUPCRT/FLASK-AQ)

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Al (LLNL/GWB) Al (JNC-TDB/GWB)

Al[3+] Al(OH)2[+] Al(OH)4[-]

AlOH[2+]

Al[3+]

AlOH[2+]

Al(OH)2[+]

AlOH3

Al(OH)4[-]

Figure 7: Eh-pH diagrams of the system Al-O-H (1).

Al = 1010, 298.15K, 105 Pa.

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Eh(V

)

Al[3+]

Al(OH)4[-]

Al(OH)2[+]Al(OH)[2+]

Al (HATCHES/FLASK-AQ)

Figure 8: Eh-pH diagrams of the system Al-O-H (2).

Al = 1010, 298.15K, 105 Pa.

23

Table 5: List of Am speciesFACT SUPCRT LLNL JNC-TDB

Am(s), Am(s2), Am(s3), AmO2(s), Am2O3(s)

Am[3+], Am[4+], AmO2[+], AmO2[2+], Am(OH)2[+],Am(OH)3(aq), AmOH[2+], Am(OH)3(am), Am(OH)3(c)

Am[3+], AmOH[2+],Am(OH)2[+], Am(OH)3(aq), Am(OH)3(am),Am(OH)3(c)

HATCHES OECD-NEA OECD-NEA updateAm[3+], Am[4+], AmO2[+], AmO2[2+], Am(OH)2[+], Am(OH)3(aq), AmOH[2+], Am, Am(OH)3, Am2O3, AmH2,AmO2, Am(OH)3(cr)

Am[4+], Am[2+], Am[3+], AmO2[+], AmO2[2+], AmOH[2+], Am(OH)2[+], Am(OH)3(aq), Am(c), AmO2(c),Am2O3(c), AmH2(c), Am(OH)3(am), Am(OH)3(c)

Am[4+], Am[2+], Am[3+], AmO2[+], AmO2[2+], AmOH[2+], Am(OH)2[+], Am(OH)3(aq), Am(cr), AmO2(cr), Am2O3(cr), AmH2(cr), Am(OH)3(cr)

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Am (FACT/FACTSAGE) Am (SUPCRT/FLASK-AQ)

NO DATA

Am (LLNL/GWB) Am (JNC-TDB/GWB)

Am[3+]

AmO2[+]

Am(OH)3(aq)AmOH[2+]

Am[3+]AmOH[2+]

Am(OH)2[+] Am(OH)3(c)

NO AQUEOUS SPECIES DATA

Figure 9: Eh-pH diagrams of the system Am-O-H (1).

Am = 1010, 298.15K, 105 Pa.

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AmO2[+]

AmO2(c)

Am[3+]

AmOH[2+]Am(OH)2[+]

Am(OH)3(c)

Am (OECD-NEA/FLASK-AQ)

AmOH[2+]

AmO2(s)

Am(OH)3(c)

Am[3+]

AmO2[+]

Am(OH)2[+]

Am (HATCHES/FLASK-AQ)

Am[3+]AmOH[2+]

Am(OH)2[+]

Am(OH)3(cr)

AmO2(cr)

AmO2[+]

Am (OECD-NEA update/FLASK-AQ)

Figure 10: Eh-pH diagrams of the system Am-O-H (2).

Am = 1010, 298.15K, 105 Pa.

27

Table 6: List of As speciesFACT SUPCRT LLNL JNC-TDB

AsO2[-], AsO4[3-],HAsO2(aq), H2AsO3[-], H2AsO4[2-],H2AsO4[-],H3AsO4(aq), AsO[+],As(s), As2O3(s),As2O3(s2), As2O5(s),

AsO2[-], AsO4[3-],HAsO2(aq), H2AsO3[-], HAsO4[2-],H2AsO4[-], H3AsO4(aq)

As(OH)4[-],AsH3(aq), AsO4[3-],As(OH)3(aq),AsO2OH[2-],H2AsO4[-],H3AsO4(aq), HAsO4[2-]Arsenolite,As2O5(c),Claudetite

HATCHES

As(OH)4[-], H2AsO4[-], As(OH)3(aq),AsO[+], AsO4[3-],H3AsO4(aq),HAsO2(aq), HAsO4[2-], Arsenolite,As2O5(c), As4O6,Claudetite

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Eh(V

)As (FACT/FACTSAGE) As (SUPCRT/FLASK-AQ)

H3AsO4(aq)

H2AsO4[-]

HAsO4[2-]

HAsO2(aq)

As(s)

AsO4[3-]

H2AsO3[-]

HAsO2(aq)

AsO2[-]

H3AsO4(aq)

H2AsO4[-]

HAsO4[2-]

AsO4[3-]

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As (LLNL/GWB) As (JNC-TDB/GWB)

H2AsO4[-]

HAsO4[2-]

AsO4[3-]

H3AsO4(aq)

As(OH)3(aq)

AsH3(aq) As(OH)4[-]

AsO2OH[2-]

NO DATA

Figure 11: Eh-pH diagrams of the system As-O-H (1).

As = 1010, 298.15K, 105 Pa.

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H3AsO4(aq)

H2AsO4[-]

HAsO4[2-]

AsO4[3-]As(OH)3(aq)

As(OH)4[-]

As (HATCHES/FLASK-AQ)

Figure 12: Eh-pH diagrams of the system As-O-H (2).

As = 1010, 298.15K, 105 Pa.

31

Table 7: List of Au speciesFACT SUPCRT LLNL JNC-TDB

AuO3[3-], HAuO3[2-], H2AuO3[-],Au(OH)3(aq),Au2O3(s),Au(OH)3(s), Au(s)

Au[3+], Au[+],Au(Native gold)

Au[+], Au[3+], Gold

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Au(OH)3(aq)

H2AuO3[-]

HAuO3[2-]

Au(s)

Au (FACT/FACTSAGE) Au (SUPCRT/FLASK-AQ)

Au (LLNL/GWB) Au (JNC-TDB/GWB)

Au(s)

Au[+]

Au[+]

Au(s) NO DATA

Figure 13: Eh-pH diagrams of the system Au-O-H.

Au = 1010, 298.15K, 105 Pa.

33

Table 8: List of B speciesFACT SUPCRT LLNL JNC-TDB

BH4[-], BO2[-],B4O7[2-], H2BO3[-],H3BO3(aq),H2BO3(H2O2)[-],HB4O7[-], H2B4O7(aq),H5(BO3)2(H2O2)2[-],B(s), B10H14(s),B2O3(s), HBO2(s),HBO2(s2), HBO2(s3),H3BO3(s), B3H3O3(s),B2(OH)4(s)

BO2[-], B(OH)3(aq) B(OH)3(aq),B(OH)4[-],B2O(OH)5[-],B3O3(OH)4[-],B4O5(OH)4[2-], BH4[-], B(OH)3(c,Boricacid)

B(OH)3(aq), H2BO3[-], B(c), B2O3(c),B(OH)3(c), B(g)

HATCHES

B(OH)3(aq), B4O7[2-], BH[4-],H2B4O7(aq), H2BO3[-],HB4O7[-], B2O3,Boric Acid,H3BO3(c), HBO2

35

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

H3BO3(aq)

BO2[-]

H2BO3(H2O2)[-]

BH4[-]

B(OH)3(aq)

BO2[-]

B (FACT/FACTSAGE) B (SUPCRT/FLASK-AQ)

B (LLNL/GWB) B (JNC-TDB/GWB)

B(OH)3(aq) B(OH)4[-]

BH4[-]

B(OH)3(aq) H2BO3[-]

Figure 14: Eh-pH diagrams of the system B-O-H (1).

B = 1010, 298.15K, 105 Pa.

36

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

B(OH)3(aq)

H2BO3[-]

BH[4-]

B (HATCHES/FLASK-AQ)

Figure 15: Eh-pH diagrams of the system B-O-H (2).

B = 1010, 298.15K, 105 Pa.

37

Table 9: List of Ba speciesFACT SUPCRT LLNL JNC-TDB

Ba[2+], BaOH[+],Ba(s), BaH2(s),BaO(s), BaO2(s),Ba(OH)2(s),Ba(OH)2(H2O)8(s)

Ba[2+], BaOH[+] Ba[2+], BaOH[+],Ba(OH)2*8H2O(c),BaO(c)

Ba[2+], BaOH[+],Ba(c), BaO(c)

HATCHES

Ba[2+], Ba(OH)[+],Ba(OH)2*8H2O, BaO(c)

39

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Ba (FACT/FACTSAGE) Ba (SUPCRT/FLASK-AQ)

BaOH[+]

BaO2(s)

Ba[2+] Ba[2+]BaOH[+]

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Ba (LLNL/GWB) Ba (JNC-TDB/GWB)

Ba[2+] BaOH[+] Ba[2+] BaOH[+]

Figure 16: Eh-pH diagrams of the system Ba-O-H (1).

Ba = 1010, 298.15K, 105 Pa.

40

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Ba(OH)[+]

Ba[2+]

Ba (HATCHES/FLASK-AQ)

Figure 17: Eh-pH diagrams of the system Ba-O-H (2).

Ba = 1010, 298.15K, 105 Pa.

41

Table 10: List of Be speciesFACT SUPCRT LLNL JNC-TDB

Be[2+], BeO2[2-],Be3(OH)3[3+],Be(s), Be(s2),BeO(s), BeO(s2),Be(OH)2(s),Be(OH)2(s2)

Be[2+], BeO2[2-],BeOH[+], BeO(aq),HBeO2[-]

HATCHES

Be[2+], BeOH[+],Be(OH)2(aq),Be(OH)3[-],Be(OH)4[2-],Be2(OH)[3+],Be3(OH)3[3+],Be5(OH)6[4+],Be6(OH)8[4+],Be(OH)2(alpha),Be(OH)2(beta)

43

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Be[2+]

Be(OH)2(s2)

BeO2[2-]

Be (FACT/FACTSAGE) Be (SUPCRT/FLASK-AQ)

Be (LLNL/GWB) Be (JNC-TDB/GWB)

Be[2+]

BeOH[+]BeO(aq)

HBeO2[-]

NO DATA NO DATA

Figure 18: Eh-pH diagrams of the system Be-O-H (1).

Be = 1010, 298.15K, 105 Pa.

44

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Be[2+]

Be(OH)2(aq)

Be(OH)3[-]

Be (HATCHES/FLASK-AQ)

Figure 19: Eh-pH diagrams of the system Be-O-H (2).

Be = 1010, 298.15K, 105 Pa.

45

Table 11: List of Bi speciesFACT SUPCRT LLNL JNC-TDB

Bi[3+], BiO[+],BiOH[2+],Bi6O6[6+],Bi6O6(OH)3[3+],Bi9(OH)20[7+],Bi9(OH)21[6+],Bi9(OH)22[5+],Bi(s), Bi2O3(s),Bi2O3(s2), BiOOH(s)

Bi[3+], BiO[+],BiOH[2+],HBiO2(aq), BiO2[-]

Bi[3+], BiOH[2+],Bi(OH)2[+],Bi(OH)3(aq),Bi(OH)4[-],Bi6(OH)12[6+],Bi9(OH)20[7+],Bi9(OH)21[6+],Bi9(OH)22[5+],Bi3(OH)4[5+]Bi(c), Bi2O3(s)

46

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Bi (FACT/FACTSAGE) Bi (SUPCRT/FLASK-AQ)

Bi[3+]

BiOH[2+]

BiO[+]

HBiO2(aq)

BiO2[-]

Bi[3+]

BiO[+]

BiOOH(s)

Bi(s)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Bi (LLNL/GWB) Bi (JNC-TDB/GWB)

NO DATA

Bi[3+]

BiOH[2+]

Bi(OH)2[+] Bi(OH)3(aq)

Bi(OH)4[-]

Bi(c)

Figure 20: Eh-pH diagrams of the system Bi-O-H.

Bi = 1010, 298.15K, 105 Pa.

47

Table 12: List of Br speciesFACT SUPCRT LLNL JNC-TDB

Br[-], Br2(aq),Br3[-], Br5[-],BrO[-], BrO3[-],HBrO(aq)

Br[-], Br3[-],BrO[-], BrO3[-],HBrO(aq), BrO4[-]

Br[-] Br[-], Br2(aq),Br2(l), BrO[-],BrO3[-], HBrO(aq),Br(g), Br2(g),HBr(g)

48

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Br[-]

BrO3[-]

Br[-]

BrO3[-]

BrO4[-]

Br (FACT/FACTSAGE) Br (SUPCRT/FLASK-AQ)

Br (LLNL/GWB) Br (JNC-TDB/GWB)

Br[-]

Br[-]

Br2(l)

BrO3[-]

Figure 21: Eh-pH diagrams of the system Br-O-H.

Br = 1010, 298.15K, 105 Pa.

49

Table 13: List of C species (1)FACT SUPCRT LLNL JNC-TDB

CH4(aq), C2H2(aq),C2H4(aq), C2H6(aq),CO(aq), CO2(aq),CO3[2-], C2O4[2-],CH3OH(aq), C2H5O[-],CH3CH2OH(aq),HCOO[-], HCOOH(aq),CH3COO[-],CH3COOH(aq), HCO3[-], HC2O4[-], C(s),C(s2)

CH4(aq,Methan), C2H2(aq,Ethyne), C2H4(aq,Ethylene), C2H6(aq,Ethane),CO(aq), CO2(aq), CO3[2-], C2O4[2-](Oxalate), CH3OH(aq,Methanol),C2H5OH(aq,Ethanol),HCO2[-](Formate), H2CO2(aq, Formic-acid), C2H3O2[-](Acetate), C2H4O2(aq,Acetic-acid), HCO3[-], C2HO4[-](H-Oxalate), C4H9OH(aq,1-Butanol),C4H8(aq,1-Butene), C4H6(aq,1-Butyne),C7H15OH (aq,1-Heptanol),C7H14(aq,1-Heptene),C7H12(aq,1-Heptyne),C6H13OH(aq,1-Hexanol), C6H12(aq,1-Hexene), C6H10(aq,1-Hexyne), C8H17OH(aq,1-Octanol), C8H16(aq,1-Octene), C8H14(aq,1-Octyne), C5H11OH(aq,1-Pentanol), C5H10(aq,1-Pentene), C5H8(aq,1-Pentyne), C3H7OH(aq,1-Propanol), C3H6 (aq,1-Propene), C3H4(aq,1-Propyne), C4H8O(aq,2-Butanone), C7H14O(aq,2-Heptanone),C6H12O(aq,2-Hexanone), C4H7O3[-](2-Hydroxybutanoate),C4H8O3(aq,2-Hydroxybutanoic),C10H19O3[-] (2-Hydroxydecanoate),C10H20O3(aq,2-Hydroxydecanoic),C7H13O3[-](2-Hydroxyheptanoate),C7H14O3(aq,2-Hydroxyheptanoic), C6H11O3[-](2-Hydroxyhexanoate),C6H12O3(aq,2-Hydroxyhexanoic),C9H17O3[-](2-Hydroxynonanoate),C9H18O3(aq,2-Hydroxynonanoic),

HCO3[-], (O-phth)[2-], CH3COO[-], CH4(aq),CO2(aq), CO3[2-],H(O-phth)[-], H2(O-phth), HCH3COO,Graphite, O-phthacid(c), CH4(g),CO2(g)

CO3[2-], CH4(aq),HCO3[-], CO2(aq),C(c), CH4(g), C(g),CO(g), CO2(g)

50

Table 14: List of C species (2)C (CONTINUED)

FACT SUPCRT LLNL JNC-TDB

C8H15O3[-](2-Hydroxyoctanoate),C8H16O3(aq,2-Hydroxyoctanoic), C5H9O3[-](2-Hydroxypentanoate),C5H10O3(aq,2-Hydroxypentanoic), C8H16O(aq,2-Octanone),C5H10O(aq,2-Pentanone), C3H6O(aq,Acetone),C6H8O4[2-](Adipate), C6H10O4(aq,Adipic-acid),C9H16O4 (aq,Azelaic-acid), C9H14O4[2-](Azelate), C6H6(aq,Benzene), C7H5O2[-](Benzoate), C7H6O2(aq,Benzoic-acid), C4H10(aq,Butane), C4H8O2(aq,Butanoic-acid),C6H4OHCH3(aq,o-Cresol), C6H4OHCH3(aq,m-Cresol), C6H4OHCH3(aq,p-Cresol), C10H19O2[-] (Decanoate),C10H20O2(aq,Decanoic-acid),C6H3OHCH3CH3(aq,2-3DMP),C6H3OHCH3CH3(aq,2-4DMP), C6H3OHCH3CH3(aq,2-5DMP), C6H3OHCH3CH3(aq,2-6DMP), C6H3OHCH3CH3(aq,3-4DMP), C6H3OHCH3CH3(aq,3-5DMP), C12H23O2[-](Dodecanoate),C12H24O2 (aq,Dodecanoic-acid), CH3COOCH2CH3(aq,Ethylacetate), C6H5C2H5(aq,Ethylbenzene),C5H6O4[2-](Glutarate), C5H8O4(aq,Glutaric-acid),C2H3O3[-](Glycolate), C2H4O3(aq,Glycolic-acid),C6H9O4[-](H-Adipate), C9H15O4[-](H-Azelate),

51

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

) CO2(aq)HCO3[-]

CO3[2-]

CH4(aq)

H-SUCCINATE(aq)

HEPTANOATE(aq)

CO2(aq)

HCO3[-]

CO3[2-]

CH4(aq)

C (FACT/FACTSAGE) C (SUPCRT/FLASK-AQ)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

C (LLNL/GWB) C (JNC-TDB/GWB)

HCO3[-]

CH4(aq)

CO2(aq)

CO3[2-]CO3[2-]

CH4(aq)

HCO3[-]

CO2(aq)

Figure 22: Eh-pH diagrams of the system C-O-H (1).

C = 1010, 298.15K, 105 Pa.

52

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

H2CO3(aq)

HCO3[-]

CO3[2-]

CH4(aq)

C (HATCHES/FLASK-AQ)

Figure 23: Eh-pH diagrams of the system C-O-H (2).

C = 1010, 298.15K, 105 Pa.

53

Table 15: List of Ca speciesFACT SUPCRT LLNL JNC-TDB

Ca[2+], CaOH[+],Ca(s), Ca(s2),CaH2(s), CaO2(s),Ca(OH)2(s), CaO(s)

Ca[2+], CaOH[+],CaO(Lime)

Ca[2+], CaOH[+],Ca(OH)2(c), Lime,Portlandite

Ca[2+], CaOH[+],CaO(s, Lime_qu),Ca(c), CaO(c),Ca(g)

HATCHES

Ca[2+], Ca(OH)[+],Ca(OH)2, CaO

RemarksJNC-TDB: Detailed description of Lime_qu is not given, it may be lime quenched?

55

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Ca[2+]

CaOH[+]

CaO2(s)

Ca[2+]CaOH[+]

Ca (FACT/FACTSAGE) Ca (SUPCRT/FLASK-AQ)

Ca (LLNL/GWB) Ca (JNC-TDB/GWB)

Ca[2+] CaOH[+] Ca[2+] CaOH[+]

Figure 24: Eh-pH diagrams of the system Ca-O-H (1).

Ca = 1010, 298.15K, 105 Pa.

56

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Ca(OH)[+]

Ca[2+]

Ca (HATCHES/FLASK-AQ)

Figure 25: Eh-pH diagrams of the system Ca-O-H (2).

Ca = 1010, 298.15K, 105 Pa.

57

Table 16: List of Cd speciesFACT SUPCRT LLNL JNC-TDB

Cd[2+], CdO2[2-],CdOH[+], HCdO2[-],Cd(OH)2(aq), Cd(s),CdO(s), Cd(OH)2(s)

Cd[2+], CdO2[2-],CdOH[+], HCdO2[-],CdO(aq)

HATCHES

Cd[2+],Cd(OH)2(aq),Cd(OH)3[-],Cd(OH)4[2-],Cd2OH[3+],Cd4(OH)4[4+],CdOH[+], Cd(OH)2

59

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

) Cd[2+]

CdO(aq)CdOH[+]

HCdO2[-]

Cd[2+]

Cd(s)

CdOH[+]Cd(OH)2(aq)

Cd (FACT/FACTSAGE) Cd (SUPCRT/FLASK-AQ)

HCdO2[-]

CdO2[2-]

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cd (LLNL/GWB) Cd (JNC-TDB/GWB)

NO DATA NO DATA

Figure 26: Eh-pH diagrams of the system Cd-O-H (1).

Cd = 1010, 298.15K, 105 Pa.

60

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

) Cd[2+]

Cd(OH)[+]

Cd(OH)2(aq)

Cd(OH)3[-]

Cd (HATCHES/FLASK-AQ)

Figure 27: Eh-pH diagrams of the system Cd-O-H (2).

Cd = 1010, 298.15K, 105 Pa.

61

Table 17: List of Ce speciesFACT SUPCRT LLNL JNC-TDB

Ce[3+], Ce[4+],Ce(s), Ce(s2),CeH2(s), CeO2(s),Ce2O3(s), Ce6O11(s),Ce18O31(s)

Ce[3+], Ce[4+],Ce[2+], CeOH[2+],CeO[+], CeO2H (aq),CeO2[-]

HATCHES

Ce[3+],Ce2(OH)2[4+],Ce3(OH)5[4+],CeOH[2+], Ce(OH)3,Ce2O3

63

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Ce[3+]CeO2(s)

Ce (FACT/FACTSAGE) Ce (SUPCRT/FLASK-AQ)

Ce (LLNL/GWB) Ce (JNC-TDB/GWB)

Ce[3+]

CeO[+]CeO2H(aq)

CeO2[-]

NO DATA NO DATA

Figure 28: Eh-pH diagrams of the system Ce-O-H (1).

Ce = 1010, 298.15K, 105 Pa.

64

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Ce(OH)3(s)

Ce[3+]

CeOH[2+]

Ce (HATCHES/FLASK-AQ)

Figure 29: Eh-pH diagrams of the system Ce-O-H (2).

Ce = 1010, 298.15K, 105 Pa.

65

Table 18: List of Cl speciesFACT SUPCRT LLNL JNC-TDB

Cl2(aq), Cl3[-],ClO2(aq), Cl[-],ClO[-], ClO2[-],ClO3[-], ClO4[-],HOCl(aq), HClO2(aq)

Cl[-], ClO[-],ClO2[-], ClO3[-],ClO4[-], HClO(aq),HClO2(aq), HCl(aq)

Cl[-], ClO4[-],HCl(aq)

Cl[-], ClO[-],ClO2[-], ClO3[-],ClO4[-], HClO(aq),HClO2(aq), Cl(g),Cl2(g), HCl(g)

66

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Cl (FACT/FACTSAGE) Cl (SUPCRT/FLASK-AQ)

Cl[-]

ClO4[-]

Cl[-]

ClO4[-]

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cl (LLNL/GWB) Cl (JNC-TDB/GWB)

Cl[-]

ClO4[-]

Cl[-]

ClO4[-]

Figure 30: Eh-pH diagrams of the system Cl-O-H.

Cl = 1010, 298.15K, 105 Pa.

67

Table 19: List of Cm speciesFACT SUPCRT LLNL JNC-TDB

Cm[3+], CmOH[2+],Cm(OH)2[+],Cm(OH)3(aq),Cm(OH)3(am),Cm(OH)3(c)

HATCHES

Cm[3+], Cm[4+],Cm(OH)[2+],Cm(OH)2[+],Cm(OH)3, Cm2O3, CmO2

69

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cm (FACT/FACTSAGE)

Cm (LLNL/GWB)

Cm (SUPCRT/FLASK-AQ)

Cm (JNC-TDB/GWB)

Cm[3+]

CmOH[2+]

Cm(OH)2[+]

Cm(OH)3(c)

NO DATA NO DATA

NO DATA

Figure 31: Eh-pH diagrams of the system Cm-O-H (1).

Cm = 1010, 298.15K, 105 Pa.

70

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

) Cm[3+]

Cm(OH)2[+]

CmO2(s)

Cm(OH)3(s)

Cm(OH)[2+]

Cm (HATCHES/FLASK-AQ)

Figure 32: Eh-pH diagrams of the system Cm-O-H (2).

Cm = 1010, 298.15K, 105 Pa.

71

Table 20: List of Co speciesFACT SUPCRT LLNL JNC-TDB

Co[2+], Co[3+],HCoO2[-],Co(OH)2(aq), Co(s),Co(s2), CoO(s),Co3O4(s), Co(OH)2(s)

Co[2+], Co[3+],HCoO2[-], CoO(aq),CoOH[+], CoO2[2-],CoOH[2+]

Co[2+], Co[3+],Co(OH)2(aq),Co(OH)3[-],Co(OH)4[2-],Co2(OH)3[+],Co4(OH)4[4+],CoOH[+], HCoO2[-],Co(OH)2(s,pink),Co3O4, CoO

Co[2+], CoO(s,COBALTO2)

HATCHES

Co[2+], Co[3+],Co(OH)2(aq),Co(OH)3[-],Co(OH)4[2-],Co2OH[3+],Co4(OH)4[4+],CoOH[+], Co(OH)2,Co3O4, CoO

73

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Co(OH)2(aq) Co[2+]

CoO(aq)

HCoO2[-]

Co (FACT/FACTSAGE) Co (SUPCRT/FLASK-AQ)

Co (LLNL/GWB) Co (JNC-TDB/GWB)

Co[2+]HCoO2[-]

Co3O4(s)

Co[2+] COBALTO2(s)

Figure 33: Eh-pH diagrams of the system Co-O-H (1).

Co = 1010, 298.15K, 105 Pa.

74

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Co[2+]

Co3O4(s)

Co(OH)2(aq)

Co(OH)3[-]

Co (HATCHES/FLASK-AQ)

Figure 34: Eh-pH diagrams of the system Co-O-H (2).

Co = 1010, 298.15K, 105 Pa.

75

Table 21: List of Cr speciesFACT SUPCRT LLNL JNC-TDB

Cr[2+], Cr[3+],CrO4[2-], Cr2O7[2-],CrOH[2+], HCrO4[-],Cr(s), CrO2(s),CrO3(s), Cr2O3(s),Cr3O4(s), Cr5O12(s),Cr8O21(s)

Cr[2+], Cr[3+],CrO4[2-], Cr2O7[2-],CrOH[2+], HCrO4[-],HCrO2(aq), CrO2[-],CrO[+]

Cr[3+], Cr[2+],CrO4[2-], CrO4[3-],Cr(OH)2[+],Cr(OH)3(aq),Cr(OH)4[-],Cr2(OH)2[4+],Cr2O7[2-],Cr3(OH)4[5+],CrOH[2+],H2CrO4(aq), HCrO4[-], Cr2O3(s),CrO2(s), CrO3(s)

HATCHES

Cr[3+], Cr[2+],CrO4[2-],Cr(OH)2[+],Cr(OH)3(aq),Cr(OH)4[-],Cr2(OH)2[4+],Cr2O7[2-],Cr3(OH)4[4+],CrOH[2+],H2CrO4(aq), HCrO4[-], Cr(OH)3, Cr2O3,CrO2

77

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Cr (FACT/FACTSAGE) Cr (SUPCRT/FLASK-AQ)

Cr[3+]

HCrO4[-]

CrO4[2-]

CrO2[-]

CrOH[2+]

CrO[+]HCrO2(aq)

Cr[2+]

Cr[3+]

HCrO4[-]

CrOH[2+]

Cr2O3(s)

CrO4[2-]

Cr[2+]

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cr (LLNL/GWB) Cr (JNC-TDB/GWB)

Cr[3+]

Cr[2+]

CrO4[2-]

CrO4[3-]

Cr(OH)4[-]

CrOH[2+]

HCrO4[-]

Cr2O3(s)

NO DATA

Figure 35: Eh-pH diagrams of the system Cr-O-H (1).

Cr = 1010, 298.15K, 105 Pa.

78

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

CrO4[2-]

HCrO4[-]

Cr[3+]

Cr2O3(s)

Cr[2+]

Cr (HATCHES/FLASK-AQ)

Figure 36: Eh-pH diagrams of the system Cr-O-H (2).

Cr = 1010, 298.15K, 105 Pa.

79

Table 22: List of Cs speciesFACT SUPCRT LLNL JNC-TDB

Cs[+], Cs(s),CsO2(s), Cs2O(s),Cs2O3(s), CsOH(s),CsOH(s2), CsOH(s3)

Cs[+], CsOH(aq) Cs[+] Cs[+], Cs(c),Cs2O(s), CsOH(s),Cs(g)

HATCHES

Cs[+], CsO, CsOH

81

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cs[+]

CsO2(s)

Cs (FACT/FACTSAGE) Cs (SUPCRT/FLASK-AQ)

Cs (LLNL/GWB) Cs (JNC-TDB/GWB)

Cs[+]

Cs[+] Cs[+]

Figure 37: Eh-pH diagrams of the system Cs-O-H (1).

Cs = 1010, 298.15K, 105 Pa.

82

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Cs (HATCHES/FLASK-AQ)

Cs[+]

Figure 38: Eh-pH diagrams of the system Cs-O-H (2).

Cs = 1010, 298.15K, 105 Pa.

83

Table 23: List of Cu speciesFACT SUPCRT LLNL JNC-TDB

Cu[+], Cu[2+],CuO2[2-], HCuO2[-],Cu(OH)2(s), Cu (s),CuO(s), Cu2O(s)

Cu[+], Cu[2+],CuO2[2-], HCuO2[-],CuOH[+], CuO(aq),Cu(Native Copper),CuO(Tenorite), Cu2O(Cuprite)

Cu[+], Cu[2+],CuOH[+], Copper,Cuprite, Tenorite

HATCHES

Cu[2+], Cu[+],Cu(OH)4[2-],Cu2(OH)2[2+],Copper, Cuprite,Tenorite

85

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Cu (FACT/FACTSAGE) Cu (SUPCRT/FLASK-AQ)

Cu(s)

Cu[2+]

Cu[+]

CuO(aq)

Cuprite

HCuO2[-]

CuO2[2-]

Cu[2+]

Cu[+]

Cu(OH)2(s)

Cu(s)

Cu2O(s)

HCuO2[-]

CuO2[2-]

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cu (LLNL/GWB) Cu (JNC-TDB/GWB)

Cu[+]

Cu[2+]

CuOH[+]

Copper

Cuprite

TenoriteNO DATA

Figure 39: Eh-pH diagrams of the system Cu-O-H (1).

Cu = 1010, 298.15K, 105 Pa.

86

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Cu[2+]

Cu[+]

Cu(OH)4[2-]

Tenorite

Cuprite

Copper

Cu (HATCHES/FLASK-AQ)

Figure 40: Eh-pH diagrams of the system Cu-O-H (2).

Cu = 1010, 298.15K, 105 Pa.

87

Table 24: List of Dy speciesFACT SUPCRT LLNL JNC-TDB

Dy[3+], Dy(s),Dy(s2), Dy2O3(s)

Dy[3+], Dy[2+],Dy[4+], DyOH[2+],DyO[+], DyO2H(aq),DyO2[-]

88

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Dy[3+] Dy2O3(s)

Dy (FACT/FACTSAGE) Dy (SUPCRT/FLASK-AQ)

Dy (LLNL/GWB) Dy (JNC-TDB/GWB)

Dy[3+]

DyOH[2+]DyO[+]

DyO2[-]

NO DATA NO DATA

Figure 41: Eh-pH diagrams of the system Dy-O-H.

Dy = 1010, 298.15K, 105 Pa.

89

Table 25: List of Er speciesFACT SUPCRT LLNL JNC-TDB

Er[3+], Er(s),Er2O3(s), Er2O3(s2)

Er[3+], Er[2+],Er[4+], ErOH[2+],ErO[+], ErO2H(aq),ErO2[-]

90

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Er (FACT/FACTSAGE) Er (SUPCRT/FLASK-AQ)

Er[3+]

ErOH[2+]

ErO[+]

ErO2[-]

Er[3+] Er2O3(s)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

Er (LLNL/GWB) Er (JNC-TDB/GWB)

NO DATA NO DATA

Figure 42: Eh-pH diagrams of the system Er-O-H.

Er = 1010, 298.15K, 105 Pa.

91

Table 26: List of Eu speciesFACT SUPCRT LLNL JNC-TDB

Eu[2+], Eu[3+],Eu(s), EuH2(s),EuO(s), Eu2O3(s),Eu2O3(s2), Eu3O4(s),EuO3H3(s)

Eu[2+], Eu[3+],Eu[4+], EuOH[2+],EuO[+], EuO2H(aq),EuO2[-]

Eu[3+], Eu[2+],Eu(OH)2[+],EuOH[2+], Eu(s),Eu(OH)3(s),Eu2O3(cubic),Eu2O3(monoclinic),Eu3O4(s), EuO(s)

HATCHES

Eu[3+], Eu(OH)[2+],Eu, Eu(OH)3,Eu2O3(cubic),Eu2O3(monoclinic),Eu3O4, EuO

93

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)Eu[2+]

Eu[3+] EuO3H3(s)

Eu (FACT/FACTSAGE) Eu (SUPCRT/FLASK-AQ)

Eu (LLNL/GWB) Eu (JNC-TDB/GWB)

Eu[3+]

Eu[2+]

EuO2[-]

EuOH[2+]EuO[+]

Eu[3+]

Eu[2+]

Eu(OH)2[+]Eu(OH)3(s) NO DATA

Figure 43: Eh-pH diagrams of the system Eu-O-H (1).

Eu = 1010, 298.15K, 105 Pa.

94

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

) Eu[3+]

Eu(OH)[2+]

Eu(OH)3(s)

Eu (HATCHES/FLASK-AQ)

Figure 44: Eh-pH diagrams of the system Eu-O-H (2).

Eu = 1010, 298.15K, 105 Pa.

95

Table 27: List of F speciesFACT SUPCRT LLNL JNC-TDB

F[-], HF(aq), HF2[-] F[-], HF(aq), HF2[-] F[-], H2F2, HF,HF2[-]

F-, HF(aq), HF2[-],F(g), F2(g), HF(g)

HATCHES

F[-], HF(aq), HF2[-]

97

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)F (FACT/FACTSAGE) F (SUPCRT/FLASK-AQ)

HF(aq) F[-]HF(aq) F[-]

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

)

F (LLNL/GWB) F (JNC-TDB/GWB)

F[-]HF F[-]HF(aq)

Figure 45: Eh-pH diagrams of the system F-O-H (1).

F = 1010, 298.15K, 105 Pa.

98

7 9 11 13531

0.0

-0.2

-0.4

-0.6

-0.8

0.2

0.4

0.6

0.8

1.0

1.2

pH

Eh(V

) HF(aq)

F[-]

F (HATCHES/FLASK-AQ)

Figure 46: Eh-pH diagrams of the system F-O-H (2).

F = 1010, 298.15K, 105 Pa.

99

Table 28: List of Fe speciesFACT SUPCRT LLNL JNC-TDB

Fe[2+], Fe[3+],FeOH[+], FeOH[2+],HFeO2[-],Fe(OH)2[+],FeO2[2-], Fe(OH)3(aq),Fe2(OH)2[4+],Fe(s), Fe(s2),Fe2O3(s2),Fe2O3(s3),Fe3O4(s2),Fe3O4(s3),Fe3O4(s4),Fe(OH)2(s),Fe(OH)3(s),Fe2O3(H2O)(s), FeO(s), Fe2O3(s),Fe3O4(s)

HFeO2(aq), FeO2[-],FeO(aq), Fe[2+],Fe[3+], FeOH[+],FeOH[2+], HFeO2[-],FeO[+], FeO(Ferrous-oxide),Fe2O3(Hematite),Fe3O4(Magnetite)

Fe[2+], Fe[3+],Fe(OH)2(aq),Fe(OH)2[+],Fe(OH)3(aq),Fe(OH)3[-],Fe(OH)4[-],Fe2(OH)2[4+], Fe3(OH)4[5+],FeOH[+],FeOH[2+],Fe(OH)2(ppd), Fe(OH)3(ppd),FeO(c)Goethite,Hematite, Magnetite, Wustite

Fe[2+], Fe[3+],FeOH[2+],Fe(OH)2[+],Fe(OH)3(aq),FeOH4[-],Fe2(OH)2[4+],Fe3(OH)4[5+],FeOH[+],Fe(OH)2(aq),Fe(OH)3[-],Fe(OH)3(a)Hematite,Magnetite,Goethite

HATCHES

Fe[2+], Fe[3+],Fe(OH)[+],Fe(OH)2(aq),Fe(OH)2[+],Fe(OH)3(aq),Fe(OH)3[-],Fe(OH)4[-],Fe(OH)4[2-],Fe2(OH)2[4+],Fe3(OH)4[5+],FeOH[2+], Fe(OH)2,Fe(OH)3, FeO(c),Goethite,Hematite,Magnetite, Wustite

101

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Fe[3+]FeOH[2+]

Fe[2+]Fe2O3(s)

Fe(s)

FeOH[+]Fe3O4(s)

HFeO2[-]

Fe (FACT/FACTSAGE) Fe (SUPCRT/FLASK-AQ)

Fe[3+] FeOH[2+]

FeO[+]

Fe2O3(s)

FeO2[-]Fe[2+]

FeOH[+]

HFeO2[-]

Fe (LLNL/GWB) Fe (JNC-TDB/GWB)

Fe[2+]

Fe[3+]Fe(OH)2[+]

Fe(OH)4[-]

FeOH[+]

FeOH[2+]

FeO(c)

Hematite

Magnetite

Fe(OH)3[-]

Fe[2+]

Fe[3+]FeOH[2+]

FeOH4[-]

FeOH[+] FeOH3[-]

Hematite

Magnetite

Figure 47: Eh-pH diagrams of the system Fe-O-H (1).

Fe = 1010, 298.15K, 105 Pa.

102

7 9 11 13531

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Eh(V

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Fe[2+]

Fe[3+]

Hematite

Fe(OH)4[-]

Fe(OH)3[-]

Magnetite

FeOH[2+]Fe(OH)2[+]

Fe (HATCHES/FLASK-AQ)

Figure 48: Eh-pH diagrams of the system Fe-O-H (2).

Fe = 1010, 298.15K, 105 Pa.

103

Table 29: List of Fr speciesFACT SUPCRT LLNL JNC-TDB

Fr[+]

104

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Fr[+]NO DATA

Fr (FACT/FACTSAGE) Fr (SUPCRT/FLASK-AQ)

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NO DATA

Fr (LLNL/GWB) Fr (JNC-TDB/GWB)

NO DATA

Figure 49: Eh-pH diagrams of the system Fr-O-H.

Fr = 1010, 298.15K, 105 Pa.

105

Table 30: List of Ga speciesFACT SUPCRT LLNL JNC-TDB

Ga[3+], GaOH[2+],Ga(OH)2[+], H2GaO3[-],Ga[2+], GaO3[3-],HGaO2[2-], Ga(s),Ga2O3(s), Ga(OH)3(s)

Ga[3+], GaOH[2+],GaO[+], GaO2[-],HGaO2(aq)

106

7 9 11 13531

0.0

-0.2

-0.4

-0.6

Documents

atlas EH-PH