First-principles molecular dynamics study of the structure and transport properties of LiF-NaF with UF4 and ThF4

A thorough understanding and characterization of the thermophysical and transport properties of molten salts are essential for the efficient operation, optimized design, and safety management of Molten Salt Reactors (MSR). However, experimental investigations of molten salts for nuclear applications can be challenging due to factors such as high temperatures, corrosion, purity and composition control, as well as health and safety concerns. As an alternate approach, first-principles molecular dynamics simulations were employed to calculate the thermophysical and structural properties of eutectic LiF-NaF mixed with either UF4 or ThF4. The simulations reveal that the addition of uranium or thorium results in a pre-peak in the structure factor, which suggests intermediate-range ordering. The implications of this structural rearrangement on the salt’s properties are analyzed. This study emphasizes the connection between the salt’s structure and its properties, highlighting how the incorporation of nuclear fuel can influence the properties of the salt in an unexpected manner.

Name thesis:degree_name

M.S.

Level thesis:degree_level

Thesis

Discipline thesis:degree_discipline

Nuclear, Plasma, Radiolgc Engr

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2023

Author dc:creator

• Ferreira Grizzi, Vitor

Contributors dc:contributor

• Zhang, Yang

• Molten Salt
• Molecular Dynamics
• Intermediate-range Ordering
• Viscosity
• Density Functional Theory

Statement dc:rights

• Copyright 2023 Vitor Ferreira Grizzi

Language dc:language

en, eng

Handle dc:identifier

https://hdl.handle.net/2142/122056

OAI record oai:identifier

https://www.ideals.illinois.edu/oai-pmh?verb=GetRecord&metadataPrefix=etdms&identifier=oai%3Awww.ideals.illinois.edu%3A2142%2F122056