中北大学学报（自然科学版）2024，Vol.45Issue(2)：222-228,7.DOI:10.3969/j.issn.1673-3193.2024.02.012
聚四氟乙烯基活性材料化学反应分子动力学模拟
Molecular Dynamics Simulation of Chemical Reactions of Polytetrafluorovinyl Active Materials
摘要
Abstract
In order to study the microscopic mechanism behind the unique energy release characteristics of shock-induced ignition of Al/PTFE active materials,the reaction molecular dynamics method was used to simulate the pyrolysis of PTFE matrix and the chemical reaction process of Al/PTFE.The simulation results show that free radical fragments are generated after random fracture of PTFE matrix carbon chains,and(-CF2-CF2-)is detached from the free radical chain end to produce C2F4.In the Al/PTFE system,AlFx is formed by defluorination reaction between Al and PTFE on the surface of alumi-num,and AlFx is eventually dissociated into aluminium-fluorine small molecules such as AlF3 and AlF4,while chemically induced decomposition occurs after PTFE loses F,and decomposition occurs when PTFE is lower than the pyrolysis temperature.In addition,the pyrolysis activation energy of PTFE matrix is calculated by Arrhenius formula to be 146 kJ/mol,and the activation energy of Al/PTFE reac-tion is 16.4 kJ/mol.关键词
分子动力学/铝/聚四氟乙烯/反应力场/活性材料/热解Key words
molecular dynamics/Al/PTFE/reaction force field/active materials/pyrolysis分类
化学化工引用本文复制引用
安德隆,肖建光,马俊杨,徐瑞泽..聚四氟乙烯基活性材料化学反应分子动力学模拟[J].中北大学学报（自然科学版）,2024,45(2):222-228,7.基金项目
国家自然科学基金资助项目(11702256) （11702256）
航天进入减速与着陆技术实验室开放基金资助项目(DEL19092207) （DEL19092207）
