| 冯煊炜,姚本林,贾艳虹,何辉,李俊乐.化学通报,2026,89(2):155-164. |
| 含锕系元素熔盐体系的分子动力学模拟进展 |
| Progress in molecular dynamics simulation of molten salt systems containing actinides |
| 投稿时间：2025-09-16 修订日期：2025-10-10 |
| DOI： |
| 中文关键词: 锕系元素 熔盐 分子动力学 机器学习 乏燃料后处理 |
| 英文关键词:Actinide elements Molten salt system Molecular dynamics Machine learning Spent fuel reprocessing. |
| 基金项目:中核集团2023基础研究项目(FK030261224015)资助 |
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| 中文摘要: |
| 研究锕系元素熔盐体系的理化性质,对于熔盐反应堆的设计和开发以及乏燃料的干法后处理中的锕系元素分离过程具有重要意义。分子动力学的方法模拟真实的熔盐体系,可以从理论的角度预测熔盐体系的理化性质,为后续的实验提供一定的理论依据和指导。经典分子动力学经过过去几十年的发展,技术上趋于成熟,第一性原理分子动力学也在近十年内达到了新的高峰,他们各有优缺点,通过机器学习的连接,可以高效且精准的模拟含锕系元素的熔盐体系。通过对含锕系元素的熔盐体系理化性质的模拟结果的分析,证明了分子动力学对该体系的模拟的成功,并且预测未来此方向分子动力学的研究应该是多种方法结合的模式。 |
| 英文摘要: |
| Researching the physical and chemical properties of actinide molten salt systems is of great significance for the design and development of molten salt reactors and the separation process of actinides in the dry reprocessing of spent fuel. The molecular dynamics method can simulate real molten salt systems, predict the physical and chemical properties of molten salt systems from a theoretical perspective, and provide certain theoretical basis and guidance for subsequent experiments. After decades of development, classical molecular dynamics has become technically mature, and first - principles molecular dynamics has also reached a new peak in the |
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