中文摘要：

褐煤中主要的含氮化合物为季氮、吡咯、吡啶,气化过程中产生对环境有害的含氮气体,了解褐煤中含氮化合物在气化过程中发生的变化,有利于进行防治工作。本文中采用Reax FF动力学模拟方法模拟了季氮、吡咯、吡啶与氧气下在3000 K下发生气化反应的过程,通过分析反应过程中氮原子的迁移,找出了各体系中氮原子的迁移规律。反应过程中会生成中间产物-NH和HCN,随着反应的进行,各体系中氮原子最终以NO、NO2的形式存在。

英文摘要：

The main nitrogen compounds in lignite are ammonium,pyrrole and pyridine. Nitrogen gases which produce in the gasification process are harmful to the environment. Understanding the changes of nitrogenous compounds in lignite occurring in the gasification process is conducive to the prevention and control work. The Reax FF dynamic simulation method was applied to simulate the gasification reaction process of ammonium,pyrrole and pyridine in 3000 K.The transfer principles of nitrogen atoms in each system were found out by analyzing the transfer of these atoms in the reaction process. The intermediate product-NH and HCN were generated in the reaction process. With the increasing of reactions,the nitrogen atoms in each system were in the form of NO and NO2.