在化LiF-BeF2和LaF3混合物中深潜力的组合转移性:密度,粘度和局部结构的预测
Xuejiao Li1,2, Tingrui Xu1,2, Yu Gong1,2
1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China. lixuejiao@sinap.ac.cn.
Physical chemistry chemical physics : PCCP
|April 5, 2024
概括
兰化物裂变产品可能会影响盐反应堆的安全性. 这项研究开发了一个深层次的潜力,可以准确模拟Flibe盐混合物,预测热物理性质和结构性质关系.
科学领域:
- 核工程 核工程是指核工程.
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 兰化物裂变产品对盐反应堆 (MSR) 燃料盐 (LiF-BeF2,Flibe) 的完整性构成风险.
- 目前的模拟方法难以准确预测异质融盐的热物理性质和局部结构.
研究的目的:
- 为Flibe + LaF3融混合物开发可转移的深潜力 (DP).
- 通过DP分子动力学研究兰他尼德积累对Flibe特性的影响.
- 为了建立融盐配方的结构性质关系.
主要方法:
- 对LaF3和Flibe混合物的深潜力 (DP) 的开发.
- 执行DP分子动力学模拟.
- 对密度,扩散系数,粘度,辐射分布函数和协调数进行系统分析.
主要成果:
- 精确预测Flibe + xLaF3混合物的热物理性质和局部结构.
- 确定了LaF3度和盐特性之间的定量关系.
- 证明DP的可转移性和可预测性,用于各种融盐配方.
结论:
- 深潜分子动力学为研究异质盐提供了可靠的方法.
- 了解结构属性关系对于MSR安全性和效率至关重要.
- DP模拟提供了对核燃料盐中兰化物积累效应的见解.
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