Technical Work Plan for: Thermodynamic Database for Chemical Modeling

Jovecolon, C.F.

United States. Department of Energy. Yucca Mountain Project Office.

关键词: Chemical Reactions;    Thermodynamic Activity;    Documentation;    Simulation;    Solubility;   

DOI  :  10.2172/895366
RP-ID  :  TWP-MGR-PA-000039, Rev. 01
RP-ID  :  NA
RP-ID  :  895366

美国|英语

来源: UNT Digital Library

【 摘 要 】

The objective of the work scope covered by this Technical Work Plan (TWP) is to correct and improve the Yucca Mountain Project (YMP) thermodynamic databases, to update their documentation, and to ensure reasonable consistency among them. In addition, the work scope will continue to generate database revisions, which are organized and named so as to be transparent to internal and external users and reviewers. Regarding consistency among databases, it is noted that aqueous speciation and mineral solubility data for a given system may differ according to how solubility was determined, and the method used for subsequent retrieval of thermodynamic parameter values from measured data. Of particular concern are the details of the determination of ''infinite dilution'' constants, which involve the use of specific methods for activity coefficient corrections. That is, equilibrium constants developed for a given system for one set of conditions may not be consistent with constants developed for other conditions, depending on the species considered in the chemical reactions and the methods used in the reported studies. Hence, there will be some differences (for example in log K values) between the Pitzer and ''B-dot'' database parameters for the same reactions or species.