摘要
采用ReaxFF-lg反应力场分子动力学方法,模拟3 km/s冲击速度下不同冲击方向引发CL-20/HMX共晶的物理响应和化学反应。通过自编程序,分析共晶中冲击波阵面上的压力、密度、温度等物理响应。基于ReaxFF-lg反应力场分子动力学数据,分析产物种类和数量以及化学键变化等初始化学反应。结果表明,在不同冲击方向上,波阵面传过后CL-20/HMX共晶波阵面压力、密度和温度数值相差不大,并且随时间的变化趋势相同。不同方向冲击时,CL-20/HMX共晶发生化学反应的放热速率依次为b轴>c轴>a轴。化学反应方面,3种冲击方向下,共晶的产物种类大体相似,b轴和c轴产物种类较多。3种冲击方向下,化学键的生成和断裂均涉及N—N键和C—N键的断裂。此外,沿a轴冲击时还发生H—N键的生成;沿b轴和c轴冲击时,还涉及N—O键的生成和断裂以及O—O键的生成。
Inthis paper,the ReaxFF-lg reactive force field molecular dynamics method is used to simulate the physical responses and chemical reactions of CL-20/HMX cocrystals induced by different impact directions at an impact velocity of 3 km/s.Through self-developed programs,physical responses such as pressure,density,and temperature on the shock wave front in the cocrystal are analyzed.Based on the data of the ReaxFF-lg reactive force field molecular dynamics,the types and quantities of products,as well as initial chemical reactions such as chemical bond changes,are analyzed.The results show that under different impact directions,the values of pressure,density,and temperature of the shock wave front in the CL-20/HMX cocrystal after the wave front passes differ slightly,and their variation trends with time are the same.For chemical reactions under impact in different directions,the exothermic rates of the CL-20/HMX cocrystal follow the order:b-axis>c-axis>a-axis.In terms of chemical reactions,the types of products in the cocrystals are generally similar under the three impact directions,with more product types observed for the b-axis and c-axis.Under all three impact directions,the formation and breaking of chemical bonds involve the breaking of N—N and C—N bonds.Additionally,when impacting along the a-axis,the formation of H—N bonds also occurs;when impacting along the b-axis and c-axis,the formation and breaking of N—O bonds,as well as the formation of O—O bonds,are involved.
作者
张荟涵
杜广岩
张东强
姚海洋
王福萍
ZHANG Huihan;DU Guangyan;ZHANG Dongqiang;YAO Haiyang;WANG Fuping(Department of Chemistry and Material Science,Langfang Normal University,Langfang 065000,China)
出处
《云南化工》
2025年第10期31-35,共5页
Yunnan Chemical Technology
基金
河北省教育厅科学研究项目(ZC2025001)
廊坊师范学院大学生创新创业训练计划项目资助(S202510100004)。
