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Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Materials and Chemistry for Molten Salt Systems
Presentation Title Ab Initio Molecular Dynamics Simulations of Actinide Molten Chloride Salts
Author(s) David Andersson
On-Site Speaker (Planned) David Andersson
Abstract Scope Design of molten salt reactors and selection of the fuel salt require knowledge of thermodynamic and thermophysical properties of the salt. Some information is available in the literature and additional data is being generated in new experiments. To supplement experimental efforts and enable investigation of a larger composition space, including harsh elements such as Pu, ab initio molecular dynamics (AIMD) simulations have been carried out. In this study, NaCl-UCl3-UCl4-PuCl3 were simulated using the VASP code. The PBE exchange correlation potential were used with a Hubbard U term added for the actinide elements. Different models for the Van der Waals interactions were tested. The modelling approach is first benchmarked for the density of binary salts, followed by the ternaries and quaternaries. Next, a larger set of thermodynamic and thermophysical properties are calculated. Finally, we discuss limitations of the AIMD approach and alternative approaches to address the problem.
Proceedings Inclusion? Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A high-temperature thermodynamic reference electrode enclosed in an alumina tube
Ab Initio Molecular Dynamics Simulations of Actinide Molten Chloride Salts
Alloy compatibility in flowing Cl and F salts

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