通过电离性α粒子对三酸复合物的辐射:一项计算研究
Damien Tolu1,2, Dominique Guillaumont1, Aurélien de la Lande2
1CEA, DES, ISEC, DMRC, Université Montpellier, Marcoule, 30207 Bagnols sur Cèze, France.
The journal of physical chemistry. A
|August 22, 2023
概括
这项研究调查了三酸 (TBP) 和其复合物的超短时间α辐射,这对于核燃料再加工至关重要. 研究结果揭示了辐射如何影响原子电荷和.
科学领域:
- 核化学 核化学 核化学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 在PUREX工艺中,用于核燃料再加工的,使用的是三酸 (TBP).
- 的α粒子排放会降解TBP.
- 了解TBP降解对于核工业的安全性和效率至关重要.
研究的目的:
- 调查超短时间阿尔法辐射对酸三 (TBP) 和其复合物的影响.
- 在照射过程中分析电子动态和二次电子辐射.
- 了解连接体和辐射点对TBP降解的影响.
主要方法:
- 电子动力学的实时依赖辅助密度功能理论 (RT-TD-ADFT).
- 在分子轨道空间中的吸收边界条件 (ABC) 来建模二次电子发射.
- 对基础集,交换相关函数和ABC参数效应进行系统分析.
主要成果:
- 关于水和TBP的初步研究表明需要系统特定的ABC参数化.
- 对TBP及其复合物的辐射揭示了对原子电荷变异的连接体影响在五秒钟时间尺度上.
- 在酸盐组辐射期间观察到TBP基链中的电荷积累;迅速恢复电荷,利用其协调球.
结论:
- 该研究提供了关于在阿尔法辐射下TBP降解的基本机制的见解.
- 准确的二次电子发射建模需要仔细选择ABC参数.
- 这项研究有助于理解和减轻核应用中有机提取剂的降解.
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