热分解
Crystal(编程语言)
分解
热冲击
热的
机制(生物学)
材料科学
物理
结晶学
原子物理学
化学
热力学
量子力学
有机化学
计算机科学
程序设计语言
作者
Rui Zhu,Shuangfei Zhu,Shuhai Zhang,Yang Liu,Guangrui Liu,Ruijun Gou,Boqian Yang
标识
DOI:10.1021/acs.jpca.4c00509
摘要
NH3OH+N5– is a novel energetic material (EM) which has attracted much interest for its promising performances, including high energy density, high density, low sensitivity, and low toxicity. In this study, the initial decomposition mechanism of NH3OH+N5– crystal was investigated under thermal and shock loading by molecular dynamics simulation. First, programmed heating and constant temperature simulations were carried out by molecular dynamics simulation on the basis of density functional theory (DFT-MD). Results indicated that the initial decomposition reactions of NH3OH+N5– could be described by three reactions: proton transfer, ring-opening reaction, and cation decomposition and recombination, and three pathways of ring-opening reaction were found, including the ring-opening of N5–, HN5, and H2N6. The first two reactions are the main pathways that produce N2 molecules. Furthermore, we carried out DFT-MD simulations to study the shock decomposition behaviors of NH3OH+N5–, and three initial steps were proposed: N5–, HN5, and N6 ring-opening. The fewer N5– and HN5 ring-opening reactions were found during the shock simulation, accompanied by a significant change in the N5– bond angle. What’s more, the transition states of decomposition reactions were investigated through quantum chemical calculations. The results revealed that the proton transfer reaction exhibits lower activation barriers compared to ring-opening reactions, and proton transfer would accelerate ring-opening reactions. In addition, the ring-opening reaction is the main energy-releasing reaction in the early stages of the decomposition. This work could promote the comprehension of the decomposition mechanism and energy release regularity of N5– ions.
科研通智能强力驱动
Strongly Powered by AbleSci AI