温度对新型分子矿能量材料的影响 (C6H14N2) [NH4(ClO4) 3):一个分子动力学模拟
Qiaoli Li1, Shenshen Li1, Jijun Xiao1
1Molecules and Materials Computation Institute, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P. R. China.
ACS omega
|January 29, 2024
概括
这项研究研究了能量分子矿作为先进的推进剂. 分子动力学模拟显示,温度上升降低了热稳定性,提高了冲击灵敏度,同时也影响了机械性能,如刚性和柔性.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 能量材料 能量材料
背景情况:
- 能量分子矿正在被探索为下一代推进剂,因为它们具有优越的引爆特性和热稳定性.
- 甲 (AP) 是一种传统的推进剂,但为了提高性能,正在寻找新的材料.
- 了解温度与这些新材料的稳定性/灵敏性之间的关系对于它们的应用至关重要.
研究的目的:
- 通过分子动力学模拟,研究能量分子矿 (C6H14N2) [NH4(ClO4) 3的热稳定性和冲击灵敏度.
- 分析温度对材料凝聚力能量密度,结合能量和机械性能的影响.
- 建立基于N-H触发键长度判断冲击灵敏性的理论标准.
主要方法:
- 用分子动力学 (MD) 模拟来建模能量分子矿.
- 计算包括凝聚性能量密度,结合能量,对相关函数和最大N-H键长度 (Lmax).
- 机械性能如刚性,硬度,屈服强度,断裂强度和柔性等在不同温度下进行了评估.
主要成果:
- 凝聚性能量密度和结合能量随着温度的增加而下降,表明热稳定性降低.
- 确定了H···O结相互作用.
- 随着温度的增加,最大的N-H键长度增加,这表明冲击灵敏度更高,但在373K以上,这种效果会减弱. 机械性质如刚性和强度随着温度的降低而降低,而柔性在降低之前最初会增加.
结论:
- 活跃的分子矿表现出温度依赖的热稳定性和冲击灵敏度.
- 温度升高通常会导致更低的热稳定性和更高的冲击灵敏度,机械性能也会降低.
- 该材料的性能特征需要仔细考虑工作温度,以便安全有效地作为推进剂使用.
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