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Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation
Zheng, Mo1; Li, Xiaoxia1,2; Wang, Meijun3; Guo, Li1,2
2019-10-01
Source PublicationFUEL
ISSN0016-2361
Volume253Pages:910-920
AbstractUnderstanding dynamic profiles of tar in coal pyrolysis is vital to high quality chemical production and upgrading process of tar, which is difficult to be accessed experimentally. Using large coal models with reasonable distribution of functional groups, ReaxFF MD method can shed light on comprehensive structures and reaction details of coal tar in pyrolysis, which complements available experimental observations. In this work, a large model with 98,748 atoms of Naomaohu low-rank coal is constructed to explore tar behaviors for the first time computationally by heat-up ReaxFF MD simulations at 500-2500 K. The correspondence between the tar behaviors and the divided four pyrolysis stages observed would be very helpful for modulating the composition and yield of tar and the subsequent upgrading process. The dynamic profiles of bridge bonds, ring intermediates and the detailed structures of hydrocarbons in tar (C-5-C-40 fragments) are revealed, which shows that the five- and seven-membered ring intermediates in tar should be soot precursors during coal pyrolysis process. The increasing trend of -O-(CH2)(n)- is strongly related to low-temperature cross-linking reactions during low-rank coal pyrolysis, while the increasing trend of C-ar-C-ar plays a significant role in recombination reactions at high temperature. Moreover, the simulation also shows that the production of aliphatic hydrocarbons is favored at the primary pyrolysis stage, accompanied with high concentration of oxygenated compounds produced, while aromatic fragments are most likely generated at the secondary pyrolysis stage where the amount of phenolic products tends to decrease.
KeywordLow-rank coal pyrolysis Tar products ReaxFF MD simulation Dynamic profile Detailed structure
DOI10.1016/j.fuel.2019.05.085
Language英语
WOS KeywordLOW-RANK COAL ; FORCE-FIELD ; CROSS-LINKING ; DEVOLATILIZATION KINETICS ; FLASHCHAIN THEORY ; BITUMINOUS COAL ; REAXFF MD ; MODEL ; COMBUSTION ; LIGNITE
Funding ProjectNational Key Research and Development Plan of China[2016YFB0600302] ; National Natural Science Foundation of China[21606231] ; China's State Key Laboratory of Multiphase Complex Systems[MPCS-2017-A-03]
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
Funding OrganizationNational Key Research and Development Plan of China ; National Natural Science Foundation of China ; China's State Key Laboratory of Multiphase Complex Systems
WOS IDWOS:000471841600089
PublisherELSEVIER SCI LTD
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/29941
Collection中国科学院过程工程研究所
Corresponding AuthorZheng, Mo; Li, Xiaoxia
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Shanxi, Peoples R China
Recommended Citation
GB/T 7714
Zheng, Mo,Li, Xiaoxia,Wang, Meijun,et al. Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation[J]. FUEL,2019,253:910-920.
APA Zheng, Mo,Li, Xiaoxia,Wang, Meijun,&Guo, Li.(2019).Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation.FUEL,253,910-920.
MLA Zheng, Mo,et al."Dynamic profiles of tar products during Naomaohu coal pyrolysis revealed by large-scale reactive molecular dynamic simulation".FUEL 253(2019):910-920.
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