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

IF 3.4 3区地球科学 Q1 GEOCHEMISTRY & GEOPHYSICS Applied Geochemistry Pub Date : 2025-01-01 Epub Date: 2024-12-15 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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ThermoChimie数据库：与其他数据库的比较以及放射性核素和化学毒性元素的计算实例

本文描述了热力学数据库ThermoChimie （www.thermochimie-tdb.com）最近对放射性核素和化学毒性元素进行基准测试的结果。这种基准很大程度上是基于计算的溶解度和相关的水形态在粘土或水泥孔隙水的代表性溶液中的比较。这些练习有助于检查选定的热力学数据是否准确和一致，并有助于确定是否所有有关的水相和固相都包括在数据库中。比较表明，在某些具体情况下，估算为弥补数据差距，特别是与温度影响有关的数据差距提供了有用的工具。此外，它还强调指出，改进某些数据集的可能性取决于能否获得可靠和准确的实验信息。

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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.