The ThermoChimie database: Comparison with other databases and example calculations for radionuclides and chemo-toxic elements

IF 3.1 3区地球科学 Q1 GEOCHEMISTRY & GEOPHYSICS Applied Geochemistry Pub Date : 2025-01-01 DOI:10.1016/j.apgeochem.2024.106256

E. Colàs , J. Rodríguez-Mestres , D. Pérez , R. Mas , P.F. dos Santos , D. García , L. Duro , W. Bower , S. Brassinnes , B. Madé

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Abstract

Results of a recent benchmarking exercise for the thermodynamic database ThermoChimie (www.thermochimie-tdb.com), focused on radionuclides and chemo-toxic elements, are described. This benchmarking is largely based on the comparison of calculated solubility and associated aqueous speciation in solutions representative of clay or cement porewaters. Those exercises help to check if the selected thermodynamic data are accurate and consistent and contribute to identify if all relevant aqueous species and solid phases are included in the database. The comparison has shown some specific cases for which estimations provide a useful tool to cover data gaps, especially those related to temperature effects. Also, it has highlighted that the possibility of improvement of some data sets is dependent on the availability of reliable and accurate experimental information.

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来源期刊

Applied Geochemistry 地学-地球化学与地球物理

CiteScore

6.10

自引率

8.80%

发文量

272

审稿时长

65 days

期刊介绍： Applied Geochemistry is an international journal devoted to publication of original research papers, rapid research communications and selected review papers in geochemistry and urban geochemistry which have some practical application to an aspect of human endeavour, such as the preservation of the environment, health, waste disposal and the search for resources. Papers on applications of inorganic, organic and isotope geochemistry and geochemical processes are therefore welcome provided they meet the main criterion. Spatial and temporal monitoring case studies are only of interest to our international readership if they present new ideas of broad application. Topics covered include: (1) Environmental geochemistry (including natural and anthropogenic aspects, and protection and remediation strategies); (2) Hydrogeochemistry (surface and groundwater); (3) Medical (urban) geochemistry; (4) The search for energy resources (in particular unconventional oil and gas or emerging metal resources); (5) Energy exploitation (in particular geothermal energy and CCS); (6) Upgrading of energy and mineral resources where there is a direct geochemical application; and (7) Waste disposal, including nuclear waste disposal.