中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 过程工程研究所
  3. 中国科学院过程工程研究所
Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics

文献类型：期刊论文

作者Zheng, Mo1,3; Li, Xiaoxia1,2
刊名ENERGY & FUELS
出版日期2022-10-19
页码11
ISSN号0887-0624
DOI10.1021/acs.energyfuels.2c03162
英文摘要This work employs large-scale simulations of reactive molecular dynamics to investigate influences of coal char structures, O2 concentration, and temperature on NOx formation during coal char oxidation processes, which are facilitated by combining high-performance computing and cheminformatics-based reaction analysis. The char property models are constructed by using a new strategy on the basis of nascent structures taken from different pyrolysis stages individually from a large coal model. Analysis results of the char model structures show that nitrogen atoms would transform into N-containing six-membered ring groups from coal to a matured char structure at the high temperature of the late pyrolysis stage. Analysis of the simulation trajectories reveals that fuel/O2 ratio and temperature play important roles in NOx emission, while the N-gas generation in the oxidation of char is not sensitive to the nascent coal char structure. NO formed in char oxidation tends to be reduced to N2 at high temperature for a fuel/O2 ratio of 1.0, which is an optimal condition for NO reduction in decoupling combustion. The reaction pathways revealed for the transformation of N-containing functionalities and generation of NO/N2 show the vital roles of NH3, HCN, char-CNO, and char-NCO in NOx emission. Particularly, the intermediate structures of CNO at coal char provide the very first N to react with NO, leading to N2 generation. It should be noted that the N2 in the air would not affect the conclusion regarding fuel-N transfer in the pure oxidation system of O2 obtained.
WOS关键词FORCE-FIELD ; NITROGEN CONVERSION ; PULVERIZED-COAL ; REAXFF MD ; PYROLYSIS ; COMBUSTION ; NOX ; MODEL ; SIMULATIONS ; N2O
资助项目Youth Innovation Promotion Association CAS ; China?s State Key Laboratory of Multiphase Complex Systems ; [2020051] ; [MPCS-2021-A-08]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000877301500001
出版者AMER CHEMICAL SOC
资助机构Youth Innovation Promotion Association CAS ; China?s State Key Laboratory of Multiphase Complex Systems
源URL[http://ir.ipe.ac.cn/handle/122111/55452]  
专题中国科学院过程工程研究所
通讯作者Zheng, Mo
作者单位1.Inst Proc Engn, Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Zheng, Mo,Li, Xiaoxia. Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics[J]. ENERGY & FUELS,2022:11.
APA Zheng, Mo,&Li, Xiaoxia.(2022).Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics.ENERGY & FUELS,11.
MLA Zheng, Mo,et al."Investigation of N Transfer during Coal Char Oxidation by Reactive Molecular Dynamics".ENERGY & FUELS (2022):11.

入库方式： OAI收割

来源：过程工程研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。