Quality assurance in thermodynamic databases for performance assessment studies in waste disposal
Quality assurance in thermodynamic databases for performance assessment studies in waste disposal
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DOI：
10.1351/pac200779050883
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发表时间：
2007-01
影响因子：
1.8
通讯作者：
W. Voigt;V. Brendler;K. Marsh;R. Rarey;H. Wanner;M. Gaune-Escard;P. Cloke;T. Vercouter;E. Bastrakov;S. Hagemann
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文献类型：
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作者：
W. Voigt;V. Brendler;K. Marsh;R. Rarey;H. Wanner;M. Gaune-Escard;P. Cloke;T. Vercouter;E. Bastrakov;S. Hagemann
放射性或有毒废物地下处置的性能评估研究需要考虑废物与其周围环境之间的所有反应性相互作用。热力学平衡和反应路径计算是实现这一目的的重要工具。结果的可靠性首先取决于用于计算的热力学数据库的质量。结合当前数据库项目的特点[核能机构热化学数据库(NEA-TDB)、尤卡山数据库、多特蒙德数据库(DDB)、公共热力学数据库(CTD)、FreeGS和热力学参考数据库(THEREDA)]的特点，讨论了热力学数据库的几个质量标准，包括熔盐的情况。强调了IUPAC热物理和热化学数据存储标准的未来作用。
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.