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Updated: Jun 18, 2025

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes

Published on: August 5, 2016

通过ab initio分子动力学研究两种代表性爆剂对DNTF的热分解机制的影响

Zhiwei Han¹, Jingyan Wang^2,3, Xinyue Zhang²

¹School of Safety Science and Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China. hanzhiwei@njust.edu.cn.

Journal of molecular modeling

|July 30, 2024

概括

在3,4-Bis (3-nitrofurazan-4-yl) furoxan (DNTF) 中添加酸 (NQ) 和2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) 会显著改变其热分解. 这些高能材料改变了DNTF的分解路径和产品演变.

科学领域:

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.
计算化学计算化学

背景情况:

研究能量材料的热分解对于安全性和性能至关重要.
3,4-Bis (3-nitrofurazan-4-yl) furoxan (DNTF) 是一种能量材料,其分解受到添加剂的影响.
了解这些影响是设计更安全,更有效的能量配方的关键.

研究的目的:

为了检查两种典型的爆剂,即2,6-米诺-3,5-丁皮拉-1-氧化物 (LLM-105) 和酸 (NQ),如何影响DNTF的热分解机制.
在不同温度下模拟和比较DNTF/DNTF,DNTF/NQ和DNTF/LLM-105系统的分解行为.

主要方法:

使用CP2K软件包进行第一原则计算.
采用GFNI-xTB (几何,频率和非共价, eXtended Tight Binding) 方法来准确模拟复杂的能量材料系统.
分析分解过程,反应途径和产品演变.

主要成果:

添加NQ和LLM-105显著改变了DNTF的分解机制,促进分子分解和修改反应途径.
在纯的DNTF中,C3N4O4是稳定的,NO2转化为NO.
在混合系统中,NO2持续存在,而C3N4O4在更高的温度下分解,表明不同的分解行为.

结论:

NQ和LLM-105的存在从根本上改变了DNTF的热分解.
在产品稳定性和演变中观察到的差异凸显了纯净和混合DNTF系统之间的明显分解机制.
这项研究提供了对能量材料中添加剂的协同作用或对抗作用的见解.

关键词:

在AIMD中,我们可以使用AIMD.在 DNTF 中使用 DNTF.反应路径的反应路径.热分解热分解

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