ThermoChimie, the ANDRA Thermodynamic Database
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ThermoChimie, the ANDRA Thermodynamic Database Lara Duro1, Mireia Grivé1 and Eric Giffaut2 1 Amphos 21 Consulting S.L., P de Garcia Faria 49-51, Barcelona E-08019 Spain 2 ANDRA 1/7 rue Jean Monnet - 92298 Chatenay Malabry cedex – France. ABSTRACT ThermoChimie is the thermodynamic data base initially created by ANDRA in 1996, especially designed and qualified for systems of interest for the French high level waste repository concept. This database is supported by an experimental program on actinides and fission products and also on major components of the systems of interest, and it has been continuously updated since its creation. The validation of the database is continuously on-going through geochemical calculations related to the performance assessment of different backfill/buffer materials and/or geological formations. ThermoChimie contains data on major elements (including stability of minerals such as clays, zeolites, cementitious phases), a long list of radioelements, such as actinides and lanthanides, chemotoxic metals, as well as organic and inorganic ligands. INTRODUCTION •Determination of radioelement and chemotoxic element aqueous speciation and solubility, •Study of geochemical evolution of both the near- and the far-field of the repository, covering the stability of the constituents of clay minerals and bentonite clays, and secondary minerals of the aluminosilicate systems •Assessment of the process of cement degradation to account for the stability of cementitious phases and considering a broad composition range with respect to formula, •Assessment of the process of canister corrosion; • Assessment of the role of ligands derived from the degradation of Natural Organic Matter (NOM) present in the Callovian-Oxfordian argillite >(about 1% mass) as well as the impact of its degradation simple organic ligands on the mobilization of radionuclides • Tools and applications of the thermochemical database under different storage scenarios • pH range of 5 to 14, i.e, from mildly acidic to hyperalkaline systems • Eh range of water stability • T range of 15ÛWR ˸Û&LHLQWKHORZJHRFKHPLFDOWHPSHUDWXUHUDQJH • Ionic strength up to 3 mol/kg DEVELOPMENT OF THE DATABASE x
1995-1999: Data acquisition period through experimental programs and reviews. Production of version s 1 to 3 of ThermoChimie. Introduction of thermodynamic data for radionuclides but not consistency checks implemented. Selection of SUPCRT as basic source of data for major element systems.
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2000-2002: Version 4 of ThermoChimie, development of consistent database and ORACLE application on the ANDRA intranet. 2003-2005: Version 5 of ThermoChimie, basis of the calculations presented in the Dossier 2005 document. It constituted a consistent database, submitted to external expert review. 2006-2010: Versions 6 and 7 of ThermoChimie, submitted to external expert review. Experimental data acquisition is continuous through different specific research projects and Ph.D developments. 2011: Version 8 of ThermoChimie and preparation for open
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