Reactive Molecular Dynamics Simulation on Thermal Decomposition of n-Heptane  

正庚烷热裂解的反应分子动力学模拟

作　　者：李娟琴[1] 王繁[2] 程学敏[1] 李象远[1] 

机构地区：[1]四川大学化学工程学院,成都610064 [2]四川大学化学学院,成都610064

出　　处：《Chinese Journal of Chemical Physics》2013年第2期211-219,I0004,共10页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.21103117）.

摘　　要：The thermal decomposition of n-heptane is an important process in petroleum industry. The theoretical investigations show that the main products are C2H4, H2, CH4, and C3H6, which agree well with the experimental results. The products populations depend strongly on the temperature. The quantity of ethylene increases quickly as the temperature goes up. The conversion of n-heptane and the mole fraction of primary products from reactive molecular dynamic and chemical kinetic modeling are compared with each other. We also investigated the pre-exponential factor and activation energy for thermal decomposition of n-heptane by kinetic analysis from the reactive force field simulations, which were extracted to be 1.78×10^14 s^-1 and 47.32 kcal/mol respectively.

关 键 词：Chemical kinetic modeling REAXFF N-HEPTANE Thermal decomposition 

分 类 号：O6[理学—化学]