CAS OpenIR  > 研究所(批量导入)
Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics
Zheng, Mo1,2; Li, Xiaoxia1; Liu, Jian1,2; Guo, Li1
2013-06-01
Source PublicationENERGY & FUELS
Volume27Issue:6Pages:2942-2951
AbstractMechanisms investigation of coal pyrolysis will aid efficient and clean coal conversion and utilization. However, coal pyrolysis is a complex process involving myriad coupled reaction pathways such that the deeper understanding of its mechanism is still limited even with state-of-the-art experimental approaches. In this paper, ReaxFF molecular dynamics simulation was employed to perform simulation of chemical reactions in pyrolysis of a bituminous coal model with 4976 atoms to examine the nascent decomposition mechanisms and product profiles at temperatures from 1000 to 2000 K over a 250 ps simulation period. It is found that more than 900 reactions may occur at the temperature 2000 K within the simulation period with a trajectory output interval of 12.5 ps, and a detailed chemical reaction network was obtained by further analysis of the trajectory using a newly created C++ program. The product profile evolution tendency with temperature observed in the simulation agrees well with what was obtained experimentally in the literature. In addition, the sequence of gas generation was H2O, CO2, CO, C2H6, and then CH4 consistent with experimental observations. We believe that the methodology presented in this paper offers a new and promising approach to systematically build understanding of the complex chemical reactions in thermolysis of very complicated molecular systems.
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
Indexed BySCI
Language英语
WOS KeywordFORCE-FIELD ; MODEL MOLECULES ; DENSITY SIMULATION ; REPRESENTATION ; HYDROCARBONS ; COMBUSTION ; MOBILE ; CAMD ; NMR
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
WOS IDWOS:000320911200010
Citation statistics
Cited Times:71[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13511
Collection研究所(批量导入)
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Zheng, Mo,Li, Xiaoxia,Liu, Jian,et al. Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics[J]. ENERGY & FUELS,2013,27(6):2942-2951.
APA Zheng, Mo,Li, Xiaoxia,Liu, Jian,&Guo, Li.(2013).Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics.ENERGY & FUELS,27(6),2942-2951.
MLA Zheng, Mo,et al."Initial Chemical Reaction Simulation of Coal Pyrolysis via ReaxFF Molecular Dynamics".ENERGY & FUELS 27.6(2013):2942-2951.
Files in This Item:
File Name/Size DocType Version Access License
Initial Chemical Rea(4615KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zheng, Mo]'s Articles
[Li, Xiaoxia]'s Articles
[Liu, Jian]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zheng, Mo]'s Articles
[Li, Xiaoxia]'s Articles
[Liu, Jian]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zheng, Mo]'s Articles
[Li, Xiaoxia]'s Articles
[Liu, Jian]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.