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Updated: Jul 21, 2025

10:33
Research and Development of High-performance Explosives
Published on: February 20, 2016
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多方面的模拟洞察热解机制和基于NTO/HMX的塑料结合爆炸物的相互作用:混合爆炸物模型的新概念
Xiaofeng Yuan1, Ying Huang1, Shuhai Zhang1
1School of Environment and Safety Engineering, North University of China, Taiyuan 030051, Shanxi, China. zsh93y@nuc.edu.cn.
Physical chemistry chemical physics : PCCP
|July 27, 2023
概括
这项研究揭示了混合爆炸物3-nitro-1,2,4-triazol-5-one (NTO) 和八-1,3,5,7-tetranitro-1,3,5,7-tetrazoline (HMX) 如何分解. HMX增强了NTO热解,提高了NTO/HMX爆炸物的稳定性.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 化学动力学 化学动力学
背景情况:
- 了解混合爆炸物的热解对于安全性和性能至关重要.
- 之前的混合爆炸物模型缺乏分层方法的创新.
研究的目的:
- 使用反应分子动力学研究3-nitro-1,2,4-triazol-5-one (NTO) 和octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazoline (HMX) 的热解机制.
- 探索HMX对NTO分解的影响,反之亦然.
- 分析结和酸度在NTO/HMX系统中的作用.
主要方法:
- 反应分子动力学 (RMDs) 的计算.
- 采用一种新的分层模型,用于混合爆炸物.
- 基于希尔什菲尔德分区 (IGMH) 和分子中的原子 (AIM) 分析的独立梯度模型.
主要成果:
- HMX分解产物 (NO2,OH组) 有利地影响NTO热解,减少激活能量.
- 观察到H2O和N2的显著增加,NH3的轻微变化.
- 确定了NTO和HMX之间的强键,表明HMX抑制了NTO的酸性.
结论:
- 层次模型为混合爆炸行为提供了新的见解.
- HMX增强了NTO的热稳定性,这表明对基于NTO/HMX的塑料结合爆炸物 (PBX) 的安全性和适用性有所改善.
- 计算分析证实了关于债券变化和产品形成的实验观察.
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