煤中吡咯与吡啶类氮热解的分子动力学模拟  

Molecular Dynamics Simulation for Pyrolysis of Pyrrole and Pyridine Compounds in Coal

作　　者：刘佳[1] 郭欣[1] 郑楚光[1] 

机构地区：[1]华中科技大学煤燃烧国家重点实验室,武汉430074

出　　处：《燃烧科学与技术》2015年第4期357-362,共6页Journal of Combustion Science and Technology

基　　金：国家重点基础研究发展计划(973计划)资助项目(2011CB707301)

摘　　要：采用基于Reax FF反应力场的分子动力学研究了不同温度下吡咯与吡啶的热解机理.结果表明,两者的主要含氮产物与中间产物均为HCN和CN,其他主要产物为H2、C2,H2以及C3,H4等;随着温度的升高和时间的增长,两者热解的产物数量与种类也越来越多,产物中的氮逐渐从HCN向NH3和N2转移,但吡啶的热解产物要远少于吡咯,且其热解时间也大大晚于吡咯.模拟结果与相关实验数据一致,说明反应力场分子动力学计算可以合理有效地用于吡啶与吡咯热解机理的研究.The molecular dynamics （MD）simulation with the reactive force field （ReaxFF）was employed to study the pyrolysis mechanism of pyrrole and pyridine compounds at different temperatures. The results showed that the main pyrolysis products of the two compounds are CN radical and HCN, and the other products are H2, C2 H2 and C3 H4 etc. As the temperature increased, more kinds of products with greater quantities were generated, and more nitrogen was converted into N2 and NH3. However, the amount of pyrolysis products of pyridine was far smaller than that of pyrrole, and the decomposition time of pyridine was much later than that of pyrrole. The simulation results were found to agree well with the results from available experimental studies. This suggests that ReaxFF MD simulation might help us understand the complex reaction systems involved in the conversion of coal-N during pyrolysis.

关 键 词：ReaxFF反应力场 分子动力学 吡咯 吡啶 热解 

分 类 号：TK019[动力工程及工程热物理]