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Concentration-transferable deep potential molecular dynamics: unraveling component-structure-transport in molten
Yuanyuan Jiang1,2, Xuejiao Li1, Yu Gong1
1State Key Laboratory of Thorium Energy, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China. lixuejiao@sinap.ac.cn.
Physical Chemistry Chemical Physics : PCCP
|June 24, 2026
Summary
Adding europium fluoride (EuF2) to molten LiF-BeF2 (FLiBe) salt significantly increases viscosity and reduces ion diffusion, impacting molten salt reactor safety. This study reveals key structure-property relationships for EuF2 in FLiBe.
Area of Science:
- Nuclear Engineering
- Materials Science
- Computational Chemistry
Background:
- Molten salt reactors (MSRs) utilize molten fluoride salts like LiF-BeF2 (FLiBe) as coolants and solvents.
- Understanding the behavior of soluble fission products, such as EuF2, is critical for MSR safety and fuel cycle management.
- Accurate simulation of complex salt mixtures requires advanced computational methods.
Purpose of the Study:
- To investigate the influence of EuF2 concentration on the structure and transport properties of molten FLiBe at 823 K.
- To establish quantitative and qualitative structure-property relationships for EuF2 in FLiBe.
- To develop a transferable computational framework for evaluating fission product behavior in fluoride-based MSRs.
Main Methods:
- Employed a deep potential molecular dynamics (DPMD) approach, integrating first-principles calculations, machine learning, and molecular dynamics simulations.
- Systematically varied EuF2 content (0.50 to 6.25 mol%) to study its effects.
- Analyzed ionic pair structures, densities, shear viscosity, self-diffusion coefficients, and local coordination environments.
Main Results:
- Increased EuF2 concentration led to a nonlinear rise in shear viscosity and a significant decrease (up to 70%) in ionic self-diffusion coefficients, particularly for Be2+ and Eu2+.
- Identified strong Eu-F-Be polarization interactions, with the proportion of [BexEuyFz] configurations increasing from 3% to 21%.
- Observed disruption of Be-F tetrahedral connectivity, transitioning FLiBe structure towards complex networks with higher EuF2 content.
Conclusions:
- EuF2 significantly alters the structural and transport properties of molten FLiBe, impacting its performance in MSRs.
- The study provides crucial structure-property insights for EuF2 behavior in fluoride salts.
- The developed DPMD framework is effective for predicting fission product behavior in molten salt environments.
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