高温下HMX热分解反应分子动力学模拟  

Reaction molecular dynamics simulation of thermal decomposition of HMX at high temperature

作　　者：陈芳[1] 贾方硕 陈瑶 李天浩 郭国琦 董羚 CHEN Fang;JIA Fang-Shuo;CHEN Yao;LI Tian-Hao;GUO Guo-Qi;DONG Ling(School of Chemistry and Chemical Engineering,North University of China,Taiyuan 030051,China)

机构地区：[1]中北大学化学与化工学院,太原030051

出　　处：《原子与分子物理学报》2025年第2期105-110,共6页Journal of Atomic and Molecular Physics

基　　金：山西省基础研究计划(自然科学研究面上项目)项目基金(20210302123055);中北大学2021年山西省研究生教育创新项目(2021Y604)。

摘　　要：本文采用ReaxFF-lg反应分子动力学方法研究了奥克托金(HMX)在六种不同温度下的初始反应热分解过程,验证了ReaxFF-lg势函数对HMX体系的适用性,计算了不同温度下HMX体系势能、总物种演化趋势、初始反应产物以及指前因子和活化能.结果表明,HMX热分解过程主要有三种初始分解机理:N-NO_(2)键的断裂,HONO的解离和主环上C-N键的断裂,计算得到的初始分解阶段活化能Ea和指前因子ln(A),与实验值相吻合.In this paper,reaction molecular dynamics method was used to study the initial reaction thermal decomposition process of HMX at six different temperatures.The applicability of ReaxFF-lg potential function to HMX system was verified.The potential energy,evolution trend of the total species number over time,the initial reaction products,the activation energy and pre-exponential factors of HMX system were analyzed at different temperatures.The results showed that there are three main initial decomposition mechanisms in the thermal decomposition process of HMX:N-NO_(2) bond breaking,HONO dissociation and C-N bond breaking on the main ring.The activation energy and pre-exponential factor in the initial decomposition stage were calculated,which were consistent with the experimental values.

关 键 词：HMX 反应分子动力学(RMD) ReaxFF-lg 热分解 温度 

分 类 号：O641[理学—物理化学]