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Updated: Jul 27, 2025

Research and Development of High-performance Explosives

Research and Development of High-performance Explosives

Published on: February 20, 2016

模拟RDX/HTPB爆炸物的热分解的分子动力学模拟

Junying Wu¹, Jiaojiao Wu¹, Junjian Li¹

¹State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.

|June 5, 2023

概括

将基终结聚乙烯 (HTPB) 结合剂添加到环甲三胺 (RDX) 中,可以减缓其热分解. 这项研究显示,HTPB在高温下改变了RDX分解产品和分解率.

科学领域:

能量材料科学能量材料科学
化学动力学化学动力学
计算化学是一种计算化学.

背景情况:

能量材料中的结合剂会影响分解行为.
了解RDX分解对于安全性和性能至关重要.

研究的目的:

调查基终结聚乙烯 (HTPB) 结合剂对循环甲基三胺 (RDX) 的热分解的影响.
为了比较RDX/HTPB混合物与纯RDX的分解动力学和机制.

主要方法:

结合经典反应和第一原则分子动力学模拟.
在2000-3500 K的温度范围内研究了热分解.

主要成果:

在3500 K,HTPB显著降低了RDX分解速率常数 (2.0141 × 10^12 s^-1对于RDX/HTPB而不是2.7723 × 10^12 s^-1对于纯RDX).
最初的RDX分解机制 (N-NO2键断裂) 没有受到HTPB的影响.
HTPB脱和链断裂产生了自由的H,它与RDX中间体反应,增加了H2O和H2的产量.
通过与NO2反应,HTPB碎片抑制了N2和CO2的形成.

结论:

添加HTPB结合剂显著改变了RDX的整体热分解路径和动力学.
粘合剂影响了最终产品的分布,并降低了RDX的分解速度.

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