Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation

doi:10.1080/15567036.2019.1624879

	Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation
	Zhang, Zhijun 1; Chai, Jun 1; Zhang, Hanyu 2; Guo, Liting 1; Zhan, Jin-Hui 3
刊名	ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS
	2019-06-05
页码	14
关键词	Oil shale kerogen molecular dynamics simulation ReaxFF steam pyrolysis
ISSN号	1556-7036
DOI	10.1080/15567036.2019.1624879
英文摘要	The product distribution and reaction mechanism of steam pyrolysis of Longkou oil shale kerogen was researched by molecular dynamics simulation. Molecule structural model used in the simulation was constructed according to the analysis results of a series of detection about kerogen extracted from Longkou oil shale. Reactive force field molecular dynamics (ReaxFF MD) was used to simulate both steam pyrolysis and direct pyrolysis process of the kerogen at the temperature of 1600, 2000, 2400 and 2800 K. The results show that temperature is a critical factor affecting product distribution in steam pyrolysis, and 2000 K is a proper set temperature for studying steam pyrolysis via molecular simulation method. Besides that, adding the H2O molecules during steam pyrolysis can form complexes with heterogeneous atoms, thus destroying the intermolecular interactions in kerogen. Moreover, as the hydrogen radicals come from H2O molecules can inhibit cross-linking reactions between small fractions, it can reduce the average molecular weight of organic molecules product. These conclusions could be helpful for rational use of oil shale.
资助项目	National Key Basic Research Program of China[2014CB744301] ; National Natural Science Foundation of China[51704300] ; Yue Qi Scholar Project, China University of Mining & Technology, Beijing
WOS关键词	REACTIVE FORCE-FIELD ; COAL PYROLYSIS ; MECHANISM ; GASIFICATION ; COMBUSTION ; BEHAVIOR ; BIOMASS
WOS研究方向	Energy & Fuels ; Engineering ; Environmental Sciences & Ecology
语种	英语
出版者	TAYLOR & FRANCIS INC
WOS记录号	WOS:000473603600001
资助机构	National Key Basic Research Program of China ; National Natural Science Foundation of China ; Yue Qi Scholar Project, China University of Mining & Technology, Beijing
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/30160]
专题	中国科学院过程工程研究所
通讯作者	Zhang, Zhijun; Zhan, Jin-Hui
作者单位	1.China Univ Min & Technol, Sch Chem & Environm Engn, Ding 11 Xueyuan Rd, Beijing 100083, Peoples R China 2.Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB, Canada 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhijun,Chai, Jun,Zhang, Hanyu,et al. Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation[J]. ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS,2019:14.
APA	Zhang, Zhijun,Chai, Jun,Zhang, Hanyu,Guo, Liting,&Zhan, Jin-Hui.(2019).Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation.ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS,14.
MLA	Zhang, Zhijun,et al."Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation".ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS (2019):14.