1,3-二甲基金刚烷热解和燃烧的ReaxFF反应动力学模拟

采用基于ReaxFF反应力场的分子动力学方法研究了1,3-二甲基金刚烷(1,3-DMA)在不同温度和质量浓度下的热解和燃烧反应.结果表明,1,3-DMA热解反应开环方式有5种,产物主要为H2,CH4,C2H2,C2H4,C3H4,C3H6,C4H6,观察到H2的生成方式有两种.1,3-DMA燃烧反应主要产物是H2O和CHO类小分子,观察到H2O的生成方式有2种.同时研究了影响热解和燃烧反应速率的因素,温度越高、反应物质量浓度越大热解和燃烧反应速率越大.用ReaxFF动力学方法模拟所得到的结果与实际实验结果一致.

Thermal Decomposition and Combustion of 1,3-dimethyladamantane from Reactive Dynamics Using the ReaxFF Reactive Force Field

Thermal decomposition and combustion of 1,3-dimethyladamantane at various temperatures and concentrations are simulated by ReaxFF.The results show that there are six types of ring opening reactions during thermal decomposition,and the main pyrolysis products are H2,CH4,C2H2,C2H4,C3H4,C3H6 and C4H6.Through thermal decomposition simulations,two main formation ways of H2 are observed.The main products of combustion are H2 O and CHO,and two main formation ways of H2 O are also observed.Additionally,the main factors of thermal decomposition and combustion were studied.The higher temperature and reactant concentration,the higher reaction rates of pyrolysis and combustion.In this paper,the results which were simulated by ReaxFF are in accordance with experimental results.