Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics

doi:10.1016/j.jaap.2021.105048

	Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics
	Zheng, Mo 1,3; Li, Xiaoxia 1,2,3; Guo, Li 1,2,3
刊名	JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
	2021-05-01
卷号	155 页码:11
关键词	Char soot precursors Secondary reactions Large-scale ReaxFF MD simulation Tar radicals Competitive reactions
ISSN号	0165-2370
DOI	10.1016/j.jaap.2021.105048
英文摘要	Coal char formation depends on its precursor properties and pyrolysis time-temperature history that has a significant impact on subsequent coal conversion processes and desired tar products. With the intention for getting comprehension of char/soot formation in coal pyrolysis, a simulation strategy combining the pyrolysis simulation for raw coal model and the secondary pyrolysis simulation for nascent tar radical model with ReaxFF MD method was employed. The models around 100,000 atoms were used in order to describe the large char/soot precursors formed and their chemical structure transformation statistically that is only accessible by large-scale model and long-time simulation. The simulations revealed that an optimal condition (1700?1800 K in this case) exists during coal pyrolysis process to produce high yields of light tar and few char/soot formation. The char precursors of C100+ are mostly originated from heavy tar (C14?C40) of recombination of methylene and Car?Car bonds with significant aromaticity increasing at high temperature. The obtained overall competitive spectrum among condensation, stabilization and decomposition reactions at different typical conditions provides a more complete understanding for char/soot formation from the pyrolysis reaction perspective.
资助项目	National Key Research and Development Plan[2016YFB0600302] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; "Transformational Technologies for Clean Energy and Demonstration" in Strategic Priority Research Program of the Chinese Academy of Sciences Grant[XDA21030700]
WOS关键词	FORCE-FIELD ; LIGNIN PYROLYSIS ; PULVERIZED COAL ; REAXFF ; COMBUSTION ; SIMULATION ; TAR ; BEHAVIOR ; SOOT ; NMR
WOS研究方向	Chemistry ; Energy & Fuels ; Engineering
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000640937900008
资助机构	National Key Research and Development Plan ; Youth Innovation Promotion Association of the Chinese Academy of Sciences ; "Transformational Technologies for Clean Energy and Demonstration" in Strategic Priority Research Program of the Chinese Academy of Sciences Grant
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/48507]
专题	中国科学院过程工程研究所
通讯作者	Zheng, Mo; Li, Xiaoxia
作者单位	1.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 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Mo,Li, Xiaoxia,Guo, Li. Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics[J]. JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,2021,155:11.
APA	Zheng, Mo,Li, Xiaoxia,&Guo, Li.(2021).Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics.JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,155,11.
MLA	Zheng, Mo,et al."Dynamic trends for char/soot formation during secondary reactions of coal pyrolysis by large-scale reactive molecular dynamics".JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS 155(2021):11.