期刊
ACS APPLIED MATERIALS & INTERFACES
卷 13, 期 46, 页码 55356-55368出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.1c17942
关键词
machine learning; interatomic potential; molten salt; thermodynamics; molecular dynamics
资金
- Department of Energy, Office of Nuclear Energy, Integrated University Program Graduate Fellowship (IUP)
- Nuclear Energy University Program
- IUP [DE-NE-0000095]
- NSF [2030128]
- [DE-NE0009204]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [2030128] Funding Source: National Science Foundation
This study utilizes machine learning and molecular dynamics to analyze the properties of two molten salts, providing guidance for future development of high-throughput thermophysical database generation for various molten salts.
Molten salts have attracted interest as potential heat carriers and/or fuel solvents in the development of new Gen IV nuclear reactor designs, high-temperature batteries, and thermal energy storage. In nuclear engineering, salts containing lithium fluoride-based compounds are of particular interest due to their ability to lower the melting points of mixtures and their compatibility with alloys. A machine learning potential (MLP) combined with a molecular dynamics study is performed on two popular molten salts, namely, LiF (50% Li) and FLiBe (66% LiF and 33% BeF2), to predict the thermodynamic and transport properties, such as density, diffusion coefficients, thermal conductivity, electrical conductivity, and shear viscosity. Due to the large possibilities of atomic environments, we employ training using Deep Potential Smooth Edition (DPSE) neural networks to learn from large datasets of 141,278 structures with 70 atoms for LiF and 238,610 structures with 91 atoms for FLiBe molten salts. These networks are then deployed in fast molecular dynamics to predict the thermodynamic and transport properties that are only accessible at longer time scales and are otherwise difficult to calculate with classical potentials, ab initio molecular dynamics, or experiments. The prospect of this work is to provide guidance for future works to develop general MLPs for high-throughput thermophysical database generation for a wide spectrum of molten salts.
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