In this study, the Born-Mayer potential was used to calculate the physicochemical properties
of the FLiNaK ternary eutectic. The commonly used Fumi and Tosi parameters were here …

Assessing lifetimes of liquid's local structures could bring impactful output. For example, the
key transport properties of ionic liquids are governed by local structure dynamics to a large …

This study is devoted to the physicochemical properties of CeF3–FLiNaK molten mixture
with various CeF3 concentrations. Density, local structure, mean ion pair lifetimes, heat …

Semi-phenomenological consideration of the thermal conductivity based on experimental
and molecular dynamics (MD) data for molten alkali halides (AHs) near their melting points …

A theoretical analysis of the short-range and intermediate order in molten lithium fluoride
near its melting point is performed by quantum and classical molecular dynamics methods …

We performed molecular dynamics (MD) simulations to estimate the thermodynamics of
alkali halide mixtures as part of the safety analysis of advanced nuclear systems. We …

A model is proposed to describe liquid–crystal phase equilibria in order to calculate the
melting temperatures of ionic compounds. The dependence of the melting temperatures of …

Liquidus curves for LiF-KF and LiF-KCl mixtures are calculated from the two-phase
technique in the framework of molecular dynamics simulation. The calculated topology of the …

Abstract azTotMD 2.0 is a parallel molecular dynamics program which includes both
conventional algorithms and a novel “radiative” thermostat and a temperature-dependent …

The paper is devoted to the molecular dynamics calculations of the liquidus curve for the
LiCl-KCl binary mixture. The two-phase simulations of the initial cell in an NPT ensemble …