氨煤混燃过程中氮元素迁移转化机理的分子动力学研究
The Mechanism of Nitrogen Migration and Transformation in the Process of Ammonia Coal Co-combustion
杨子怡 1雷可 1严智 1黄庠永 1顾明言1
作者信息
- 1. 安徽工业大学能源与环境学院,马鞍山 243002
- 折叠
摘要
本文采用分子动力学模拟研究了温度,过量空气系数和氨气混燃比对氨煤混燃过程中典型含氮组分及氮元素迁移转化机理的影响.结果表明:温度升高,加快了反应速率,最终产生的NO2个数随之降低,NO个数先降低后升高最后又降低,其中温度为3000 K时产生的N2最少,NO和NO2总量最多.过量空气系数的增加,使得最终NO和NO2个数均增加,N2个数减少.N2,NO和NO2的最终个数均随氨气混燃比的增加而增加,但对含N产物占比分析后发现随着氨气混燃比的增加,整体上最终体系内生成的N2个数占比随之增加,NO和NO2个数占比则随之降低.此外过量空气系数为0.8时,随着氨气混燃比的增加,煤焦氮生成N2的前驱体越多.最终探究了煤焦氮和所有氮原子的反应路径及重要中间体.
Abstract
In this paper,molecular dynamics simulation was used to study the effects of temper-ature,excess air coefficient and ammonia co-combustion ratio on the migration and transforma-tion mechanism of typical nitrogen-containing components and nitrogen elements in the process of ammonia-coal co-combustion.The results show that the increase in temperature accelerates the reaction rate,and the number of NO2 produced decreases.The number of NO decreases first,then increases and finally decreases again.When the temperature is 3000 K,the N2 produced is the least,and the total amount of NO and NO2 is the most.With the increase of excess air coefficient,the number of NO and NO2 increases,and the number of N2 decreases.The final number of N2,NO and NO2 increases with the increase of ammonia co-combustion ratio.However,after analyzing the proportion of N-containing products,it is found that with the increase of ammonia co-combustion ratio,the proportion of N2 generated in the final system increases,while the proportion of NO and NO2 decreases.In addition,when the excess air coefficient is 0.8,with the increase of the mixed combustion ratio of ammonia gas,more precursors of coal char nitrogen generate N2.Finally,the reaction pathways and important intermediates of coal char nitrogen and all nitrogen atoms were explored.
关键词
煤焦/氨煤混燃/分子动力学/转化机理Key words
coal char/ammonia coal mixed combustion/molecular dynamics/transformation mech-anism引用本文复制引用
基金项目
安徽高校协同创新项目(GXXT-2020-006)
出版年
2024
NETL
NSTL
维普
万方数据