Applying the Born-Mayer model to describe the physicochemical properties of FLiNaK ternary melt

DO Zakiryanov - Computational and Theoretical Chemistry, 2023 - Elsevier
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 …

Local structure and dynamics of ions in LiCl-GdCl3, KCl-GdCl3 and LiCl-GdCl3-Gd2O3 melts: Ab initio molecular dynamics simulations and Raman spectroscopy

ID Zakiryanova, DO Zakiryanov… - Journal of Molecular …, 2023 - Elsevier
Currently, the novel technologies of gadolinium electrochemical production from raw oxide
materials using molten oxide-salt media are being developed. To understand the …

The impact of oxide impurity on the structure of FLiNaK and FLiNaK–CeF3 melts: A simulation study

D Zakiryanov - Journal of Molecular Liquids, 2023 - Elsevier
Oxide impurities affect the performance of the molten mixtures applicable in molten salt
reactors. To reveal the underlying reasons of changes in physicochemical properties, the in …

The physicochemical properties of the CeF3 – FLiNaK molten mixture: an in silico study

D Zakiryanov - Molecular simulation, 2023 - Taylor & Francis
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 …

The FLiNaK-CeF3 molten mixture: A comprehensive structure examination by means of ab initio molecular dynamics

DO Zakiryanov - Journal of Molecular Liquids, 2022 - Elsevier
The local structure of the 0.85 FLiNaK–0.15 CeF 3 melt has been revealed by means of ab
initio molecular dynamics. According to the simulation results, cerium in the melt is mainly …

Mechanism and Kinetics of Interaction of FLiNaK–CeF3 Melt with Water Vapors and Oxygen in the Air Atmosphere

ID Zakiryanova, PN Mushnikov, EV Nikolaeva… - Processes, 2023 - mdpi.com
The mechanism and kinetic parameters of the interaction of the FLiNaK–CeF3 melt with
water vapors and oxygen in the air atmosphere were determined using Raman and IR …

Electrical conductivity of GdCl3-LiCl and GdCl3-LiCl-Gd2O3 molten systems

EV Nikolaeva, ID Zakiryanova, AL Bovet… - Journal of the Serbian …, 2023 - doiserbia.nb.rs
The electrical conductivity of LiCl-GdCl3 molten systems with the gadolinium chloride
additions ranging from 0 to 23 mol% was measured depending on both the temperature and …

Molecular Dynamics Simulation of Molten NiF2: Structure and Physicochemical Properties

MA Kobelev, DO Zakir'yanov, VA Tukachev - Russian Metallurgy (Metally), 2023 - Springer
Computer simulation of molten nickel fluoride is performed using classical molecular
dynamics in the temperature range from 1750 to 1900 K. The pair potential parameters …

ELECTROCONDUCTIVITY OF MOLTEN FLiNaK AND FLiNaK–CeF 3

EV Nikolaeva, AL Bovet, ID Zakiryanova - Rasplavy, 2023 - journals.rcsi.science
Abstract The eutectic mixture LiF–NaF–KF (FLiNaK) is promising as a carrier salt for molten-
salt reactors. Cerium fluoride CeF 3 can be considered as a simulant of plutonium fluoride …

MOLECULAR DYNAMICS SIMULATION OF MOLTEN NiF 2: STRUCTURE AND TRANSPORT PROPERTIES

МА Kobelev, DО Zakiryanov, VА Tukachev - Rasplavy, 2023 - journals.rcsi.science
Computer modeling of molten nickel fluoride was carried out using classical molecular
dynamics in the temperature range 1750–1900 K. The density of crystalline NiF 2 with a …