Accelerated atomistic prediction of structure, dynamics and material properties in molten salts

Various advanced nuclear reactors including fluoride high-temperature salt-cooled reactors (FHRs), molten salt reactors (MSRs) and fusion devices have proposed to use molten salt coolants. However, there remain many uncertainties in the chemistry, dynamics and physicochemical properties of many salts, especially over the course of reactor operation, where impurities are introduced, and compositional and thermodynamic changes occur. Density functional theory (DFT) and ab initio molecular dynamics (AIMD) were used for property, structure and chemistry predictions for a variety of salts including LiF, KF, NaF, BeF2, LiCl, KCl, NaCl, prototypical Flibe (66.6%LiF-33.3%BeF2), and Flinak (46.5%LiF-11.5NaF-42%KF). Predictions include thermophysical and transport properties such as bulk density, thermal expansion coefficient, bulk modulus, and diffusivity, which were compared to available experimental data.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Nuclear Science and Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2020

Author dc:creator

• Lam, Stephen Tsz Tang.

Advisor dc:contributor.advisor

• Ronald G. Ballinger and Ju Li.

• Nuclear Science and Engineering.

Statement dc:rights

• MIT theses may be protected by copyright. Please reuse MIT thesis content according to the MIT Libraries Permissions Policy, which is available through the URL provided.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/129108

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/129108