分子化学工程辅助设计和评估用于PUREX工艺的替代性联体溶剂系统
Arya Das1, Musharaf Ali Sheikh2,3
1Nuclear Recycle Board, Bhabha Atomic Research Centre, Mumbai 400094, India.
The journal of physical chemistry. B
|July 14, 2025
概括
核燃料再加工从分子模拟中获益. 取代多德干以八醇作为溶剂改善了离子转移和乌拉尼尔离子回,提高了效率.
科学领域:
- 核工程 核工程是指核工程.
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- 核能对全球能源需求至关重要,需要安全高效的燃料再加工.
- 液体-液体提取 (LLE) 对于再加工至关重要,需要改进的联体-溶剂系统.
- 复杂混合物的热物理数据对于工艺设计至关重要,但往往无法获得.
研究的目的:
- 在核燃料再加工中研究三异酸 (TiAP) 作为替代配体和八醇作为替代溶剂在LLE中.
- 通过分子模拟来评估醇对TiAP的性能,界面特性和离子运输动力学的影响.
- 评估使用醇作为辅溶剂的乌兰离子回的效率.
主要方法:
- 利用分子动力学模拟与密度函数理论和类似导体的选模型相结合.
- 模拟了LLE过程与三异胺酸盐 (TiAP) 在八醇和十二溶剂中.
- 分析了分区系数,扩散性,接口厚度,表面粗度和水指形成.
主要成果:
- 在八醇和十二中,TiAP的分配系数是可比的.
- 八醇增强了TiAP的扩散性,这表明运动速度更快.
- 水-醇接口表现出更大的厚度,促进了更好的接口离子转移.
- 增加的酸度增强了接口厚度,表面粗度和水指形成.
- 乙醇显著改善了乌拉尼尔离子的反向提取.
结论:
- 八醇作为用于核燃料再加工的LLE中的替代溶剂或辅溶剂具有前景.
- 增强的界面特性和与八醇的离子转移动力学有助于提高工艺效率.
- 分子模拟为设计先进的再加工系统提供了宝贵的热物理数据.
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