高温下HMX/RDX混合物的热分解研究  

Thermal decomposition study of HMX/RDX mixtures at high temperatures

作　　者：鲁娜 常双君 陈星妍 李沙 LU Na;CHANG Shuangjun;CHEN Xingyan;LI Sha(North University of China,School of Environment and Safety Engineering,Taiyuan 030051,China)

机构地区：[1]中北大学环境与安全工程学院,太原030051

出　　处：《兵器装备工程学报》2025年第2期268-274,共7页Journal of Ordnance Equipment Engineering

摘　　要：为了探究奥克托今/黑索今(HMX/RDX)混合物热分解反应,采用ReaxFF反应分子动力学方法研究不同比例HMX/RDX混合物分别在2 500、2 750、3 000、3 250、3 500 K下的热分解过程,并对其初始分解路径和生成产物进行了分析。结果表明,不同温度下混合物中除N-NO_(2)键、C-N键断裂等反应路径外,HMX和RDX分子还出现氧转移以及聚合反应并形成二聚体。不同温度下混合物热分解产生的中间产物主要为NO_(2)、HNO_(2)、NO、HNO,温度越高,生成中间产物的速率越快,缩短了化学反应达到平衡的时间。HMX/RDX混合物在不同温度下热分解的最终产物为N_(2)、H_(2)O、CO_(2)等,RDX含量的变化对N_(2)生成速率影响不大,但是对CO_(2)和H_(2)O有一定影响,与纯HMX相比,混合物在2 500 K时生成更多H_(2)O,3 500 K时生成更多CO_(2)。研究结果为HMX/RDX混合物的配方设计提供了理论指导。To explore the thermal decomposition reactions of Octocrylene/Hesperidin(HMX/RDX)mixtures,molecular dynamics simulations using the ReaxFF reactive force field were conducted.These simulations assessed the decomposition processes of HMX/RDX mixtures at different ratios across temperatures of 2500 K,2750 K,3000 K,3250 K,and 3500 K.Initial decomposition pathways and the resulting products were thoroughly analyzed.The results indicate that:in addition to N-NO_(2) and C-N bond cleavage reactions at various temperatures,HMX and RDX molecules also undergo oxygen transfer and polymerization reactions,forming dimers.The intermediate products produced during the thermal decomposition of the mixtures at different temperatures primarily include NO_(2),HNO_(2),NO,and HNO.Higher temperatures accelerate the generation of these intermediates,thereby shortening the time required for the chemical reactions to reach equilibrium.The final decomposition products of HMX/RDX mixtures at different temperatures include N_(2),H_(2)O,CO_(2),among others.Variations in the content of RDX have a minimal impact on the rate of N_(2) production but affect the production of CO_(2) and H_(2)O;notably,the mixtures produce more H_(2)O at 2500 K and more CO_(2) at 3500 K compared to pure HMX.These findings provide theoretical guidance for the formulation design of HMX/RDX mixtures.

关 键 词：HMX/RDX混合物 反应分子动力学 热分解 REAXFF 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术]