Computational methods to simulate molten salt thermophysical properties

T Porter, MM Vaka, P Steenblik… - Communications …, 2022 - nature.com
Molten salts are important thermal conductors used in molten salt reactors and solar
applications. To use molten salts safely, accurate knowledge of their thermophysical …

Accurate fourth-generation machine learning potentials by electrostatic embedding

TW Ko, JA Finkler, S Goedecker… - Journal of Chemical …, 2023 - ACS Publications
In recent years, significant progress has been made in the development of machine learning
potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to …

Modeling chemical reactions in alkali carbonate–hydroxide electrolytes with deep learning potentials

A Mondal, D Kussainova, S Yue… - Journal of Chemical …, 2022 - ACS Publications
We developed a deep potential machine learning model for simulations of chemical
reactions in molten alkali carbonate-hydroxide electrolyte containing dissolved CO2, using …

Thermophysical properties of FLiBe using moment tensor potentials

S Attarian, D Morgan, I Szlufarska - Journal of Molecular Liquids, 2022 - Elsevier
Fluoride salts are prospective materials for applications in some next-generation nuclear
reactors and their thermophysical properties at various conditions are of interest …

Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl 2–LaCl 3 melt driven by machine learning

J Zhao, T Feng, G Lu, J Yu - Journal of Materials Chemistry A, 2023 - pubs.rsc.org
The acceleration of the development and breakthrough of molten salt electrolytic preparation
for Mg–La alloys can be facilitated by gaining insights into the local structure evolution and …

Thermophysical properties of Molten FLiNaK: A moment tensor potential approach

N Rybin, D Maksimov, Y Zaikov, A Shapeev - Journal of Molecular Liquids, 2024 - Elsevier
Fluoride salts demonstrate significant potential for applications in next-generation nuclear
reactors, necessitating a comprehensive understanding of their thermophysical properties …

Complex Structure of Molten FLiBe (2) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular …

S Fayfar, R Chahal, H Williams, DN Gardner, G Zheng… - PRX Energy, 2024 - APS
The use of molten salts as coolants, fuels, and tritium breeding blankets in the next
generation of fission and fusion nuclear reactors benefits from furthering the characterization …

Fitting the pair potentials for molten salts: A review in brief

DO Zakiryanov - Electrochemical Materials and Technologies, 2023 - journals.urfu.ru
In vitro and in silico studies should supplement each other in order to obtain reliable and
comprehensive data on physicochemical properties of molten salts. To attain the aim, the …

Composition-transferable machine learning potential for LiCl-KCl molten salts validated by high-energy x-ray diffraction

J Guo, L Ward, Y Babuji, N Hoyt, M Williamson, I Foster… - Physical Review B, 2022 - APS
Unraveling the liquid structure of multicomponent molten salts is challenging due to the
difficulty in conducting and interpreting high-temperature diffraction experiments. Motivated …

An ab initio molecular dynamics study of varied compositions of the LiF-NaF-KF molten salt

V Heyl, B Beeler - Journal of Nuclear Materials, 2023 - Elsevier
With increasing interest in molten salt reactors, there becomes a demand for investigations
into thermophysical properties of salt systems. The LiF-NaF-KF (FLiNaK) salt system is a …