分子赋能和晶体脱敏:为设计高能低灵敏分层能量材料而进行多层结构性质分析
Xiaokai He1,2, Chao Chen1,2, Zhixiang Zhang1,2
1Xi'an Modern Chemistry Research Institute, Xi'an 710065, P.R. China.
ACS applied materials & interfaces
|August 30, 2024
概括
设计更安全,更高能量的分层能量材料 (LEM) 需要了解它们的结构-属性关系. 这项研究表明,LEM的低冲击灵敏度取决于优化分子和晶体特性,从而实现新的设计策略.
科学领域:
- 材料科学 材料科学 材料科学
- 化学 化学 化学
- 计算化学计算化学
背景情况:
- 分层能量材料 (LEM) 在高能输出和机械灵敏度之间提供了一个有前途的平衡.
- 目前对分层堆叠如何影响冲击灵敏性的理解是有限的,这阻碍了先进LEM的设计.
- 开发高能,低灵敏度的LEM对于更安全的能量材料应用至关重要.
研究的目的:
- 研究分子/晶体特性与LEM的冲击灵敏度之间的关系.
- 开发用于LEMs冲击敏感性的预测模型.
- 为高能耗,低灵敏度的LEMs提出一个新的设计策略.
主要方法:
- 使用新的指标,如最大平面分离和键尺寸,对超过10^6个候选结构进行高通量选.
- 对结构-属性关系的系统分析,重点关注键解离能 (BDE),内层键能 (HBE) 和滑动能量屏障 (SEB).
- 开发一个对冲击灵敏度 (R^2 = 0.88) 的预测模型和基于分子特征的线性模型.
主要成果:
- 在LEM中,低冲击灵敏度要求在三个关键性质 (BDE,HBE,SEB) 中至少有两个性能表现良好.
- 通过加强分子间键相互作用,可以减少层间的滑动阻力.
- 确定了影响HBE和SEB的因素,导致了一种新的设计策略:分子赋权和晶体脱敏化.
结论:
- 在分子级别的特性,晶体级别的特性和LEM的冲击灵敏度之间存在明显的相关性.
- 开发的预测模型准确地预测了LEM冲击灵敏度.
- 拟议的设计策略为创建先进的高能,低灵敏度能量材料提供了新的途径.
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