2023 journal article

First-principles-derived transport properties of Molten chloride salts

JOURNAL OF NUCLEAR MATERIALS, 585.

By: K. Duemmler n, M. Woods*, T. Karlsson*, R. Gakhar* & B. Beeler n

Source: Web Of Science
Added: August 28, 2023

Molten salts have many applications ranging from a heat transfer medium in both generation IV nuclear reactor designs and the solar industry to thermal storage systems. While molten salts show promising properties for these applications, there still exists a knowledge gap for the transport properties of molten salts at elevated temperatures. This work uses ab initio Molecular Dynamics to investigate the transport properties of KCl, LiCl, KCl-LiCl eutectic, NaCl, MgCl2, and NaCl-MgCl2 eutectic molten salt systems. The properties presented here are the diffusion coefficient, viscosity, and isochoric heat capacity. These properties are compared to experimental data where available and other computational work in cases where no experimental data is available. This is the first work to explore timescales over 100 ps via AIMD for the determination of transport properties in molten salts.