Recent developments in ThermoChimie – A thermodynamic database used in radioactive waste management

IF 3.1 3区地球科学 Q1 GEOCHEMISTRY & GEOPHYSICS

Applied Geochemistry Pub Date : 2025-02-01 DOI:10.1016/j.apgeochem.2024.106273

B. Madé , W. Bower , S. Brassinnes , E. Colàs , L. Duro , P. Blanc , A. Lassin , L. Harvey , J.D. Begg

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引用次数: 0

Abstract

ThermoChimie is a thermodynamic database project intended for use across the radioactive waste management community to support repository performance assessment, research and development activities, and potentially inform decisions about waste conditioning, reprocessing, and disposability. Established in 1995 by Andra (France), and now managed by a consortium that also includes NWS (UK) and ONDRAF/NIRAS (Belgium), it is currently moving towards the end of Phase 3 (December 2025) of the project with the recent release of ThermoChimie version 12a and a further version update anticipated in the next 18 months. This paper provides an overview of the ThermoChimie database with emphasis on the activities undertaken during Phase 3, including major updates of the Pd, Fe, Se, Ni, U, Np, Pu, Am, Cm, and Tc systems, inclusion of data for Cu, Be, and Hg, the further development of the XCheck© tool that facilitates database management, increased database compatibility with a range of geochemical codes (PHREEQC, TOUGHREACT, CrunchFlow, CHESS, GWB, Spana, PFLOTRAN), and expert consultation on the subjects of cement and zeolite phases and redox reactions to inform future development of the database. This considerable body of work ensures that the ThermoChimie database continues to provide accurate, consistent and complete (as far as practicable) thermodynamic data to the radioactive waste community and beyond.

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热化学的最新进展-用于放射性废物管理的热力学数据库

ThermoChimie是一个热力学数据库项目，旨在为整个放射性废物管理社区提供支持，以支持储存库性能评估、研究和开发活动，并可能为废物调节、后处理和处置决策提供信息。它于1995年由Andra（法国）建立，现在由包括NWS（英国）和ONDRAF/NIRAS（比利时）在内的一个财团管理，目前正在接近项目的第三阶段结束（2025年12月），最近发布了ThermoChimie 12a版本，预计在未来18个月内进一步更新版本。本文概述了ThermoChimie数据库，重点介绍了第三阶段所开展的活动，包括Pd， Fe, Se, Ni， U, Np, Pu, Am， Cm和Tc系统的主要更新，Cu， Be和Hg的数据，XCheck©工具的进一步开发，促进了数据库管理，增加了数据库与一系列地球化学代码（PHREEQC， TOUGHREACT, CrunchFlow， CHESS， GWB, Spana， PFLOTRAN）的兼容性。并就水泥和沸石相以及氧化还原反应的主题进行专家咨询，为数据库的未来发展提供信息。这一可观的工作确保了ThermoChimie数据库继续为放射性废物界和其他领域提供准确、一致和完整（尽可能可行）的热力学数据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.