对于CL-20/DNT高能材料的神经网络潜力模型:热稳定性调节和分解机制
Yifan Zhang1, Hongyang Liu1, Meiheng Lv1,2
1College of Science, Shenyang University of Chemical Technology, Shenyang 110142, P. R. China. mhlv@syuct.edu.cn.
Physical chemistry chemical physics : PCCP
|October 6, 2025
概括
这是一个CL-20/DNT共晶体.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 能量材料需要精确了解分解机制.
- CL-20/DNT共晶是具有复杂热行为的先进能量材料.
研究的目的:
- 为了阐明CL-20/DNT共晶体的热分解机制.
- 研究分子间相互作用和温度在分解途径上的作用.
- 为反应动力学提供原子层面的视角.
主要方法:
- 开发一个神经网络潜力 (NNP) 模型,用于准确高效的模拟.
- 在广泛的温度范围内执行分子动力学 (MD) 模拟.
- 分析产品形成路径和集群演变.
主要成果:
- NNP模型实现了高精度和计算效率.
- 分子间的键和DNT的NO2捕获稳定了共晶体.
- 确定了N2,H2O,CO2和HNCO的详细形成途径.
- 温度影响二氧化碳的形成及其转化为二氧化碳;集群的形成 (C/C-N环,O原子的结合) 取决于温度.
结论:
- 这项研究揭示了CL-20/DNT共晶体内的关键稳定机制.
- 获得了对复杂反应动态的原子级洞察力.
- 该NNP方法适用于其他能量材料.
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