火炸药学报2017，Vol.40Issue(1)：14-20,7.DOI:10.14077/j.issn.1007-7812.2017.01.003
CL-20/TNT共晶炸药热分解机理的原子模拟
Atomistic Simulation on Pyrolysis Mechanism of CL-20/TNT Cocrystal Explosive
刘海 1杨镇 2何远航2
作者信息
- 1. 中国空气动力研究与发展中心超高速空气动力学研究所,四川 绵阳 621000
- 2. 北京理工大学爆炸科学与技术国家重点实验室,北京100081
- 折叠
摘要
Abstract
The relationship of reaction kinetic process with temperatures and densities for pyrolysis of CL-20/TNT co-crystal was studied using reactive force field(ReaxFF) molecular dynamics simulation.The evolution distribution of potential energy and total species,decay kinetics and kinetic parameters for thermal decomposition reaction of CL-20 and TNT were analyzed.Product identification analyses show that the breaking of-NO2 bond from CL-20 molecules is the initial reaction pathway for thermal decomposition of the cocrystal.With increasing the cocrystal density, the reaction energy barrier of CL-20 and TNT molecule decomposition increases correspondingly.The decomposition process of TNT has an inhibition action on the decomposition of CL-20.Final products for thermal decomposition of the cocrystal are N2, H2O and CO2.The production rate decreases in the order of N2>H2O>CO2.关键词
CL-20/TNT共晶/高温热分解/反应动力学/ReaxFF/反应力场/分子动力学Key words
CL-20/TNT cocrystal/pyrolysis/reactive kinetics/ReaxFF/reactive force field/molecular dynamics分类
军事科技引用本文复制引用
刘海,杨镇,何远航..CL-20/TNT共晶炸药热分解机理的原子模拟[J].火炸药学报,2017,40(1):14-20,7.
