Quality assurance in thermodynamic databases for performance assessment studies in waste disposal

Voigt, W.; Brendler, V.; Marsh, K.; Rarey, R.; Wanner, H.; Gaune-Escard, M.; Cloke, P.; Vercouter, Th.; Bastrakov, E.; Hagemann, S.

doi:10.1351/pac200779050883

Pure Appl. Chem., 2007, Vol. 79, No. 5, pp. 883-894

http://dx.doi.org/10.1351/pac200779050883

Quality assurance in thermodynamic databases for performance assessment studies in waste disposal

W. Voigt¹, V. Brendler², K. Marsh³, R. Rarey⁴, H. Wanner⁵, M. Gaune-Escard⁶, P. Cloke⁷, Th. Vercouter⁸, E. Bastrakov⁹ and S. Hagemann¹⁰

¹ TU Bergakademie Freiberg, Institut für Anorganische Chemie, LeipzigerStrasse 29, D-09596 Freiberg, Germany
² Institute für Radiochemie,FZ Dresden-Rossendorf, Postfach 51 01 19, D-01314 Dresden, Germany
³ Department of Chemical and Process Engineering, University of Canterbury, Private Bag 4800, Christchurch, New Zealand
⁴ Universität Oldenburg,Postfach 2503, D-26111 Oldenburg, Germany
⁵ Swiss Federal Nuclear Safety Inspectorate, CH-5232 Villigen-HSK, Switzerland
⁶ I.U.S.T.I., TechnopoleChateau-Gombert, 5 rue Enrico Fermi, 13453 Marseille cédex 13, France
⁷ 1713 States Street, Prescott, AZ 86301-5541, USA
⁸ CEA Saclay DEN/DPC/SECR/LSRM, bât. 391, F-91191 Gif-sur-Yvette, France
⁹ Geoscience Australia, GPO Box 378, Canberra, ACT, 2601, Australia
¹⁰ Gesellschaft für Anlagen- und Reaktorsicherheit (GRS) mbH Theodor-Heuss-Strasse 4, 38122 Braunschweig, Germany

Abstract: Performance assessment studies in underground disposal of radioactive or toxic waste need to consider all reactive interactions between waste and its surroundings. Thermodynamic equilibrium and reaction path calculations represent an important tool for this purpose. The reliability of the results depends first of all on the quality of the thermodynamic database used for the calculations. Several quality criteria of thermodynamic databases are discussed in connection with the characteristics of current database projects [Nuclear Energy Agency Thermochemical Database (NEA-TDB), Yucca Mountain database, Dortmund Databank (DDB), Common Thermodynamic Database (CTD), FreeGS, and Thermodynamic Reference Database (THEREDA)] including the situation for molten salts. The future role of the IUPAC standard for thermophysical and thermochemical data storage is emphasized.