Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations

doi:10.1016/j.ijhydene.2019.08.036

	Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations
	Zhang, Zhijun 1; Guo, Liting 1; Zhang, Hanyu 2; Zhan, Jin-Hui 3
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2019-10-04
卷号	44 期号:47 页码:25335-25346
关键词	Oil shale kerogen Hydropyrolysis Desulfurization ReaxFF molecular dynamics
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2019.08.036
英文摘要	The product distribution and organic sulfur removal during direct pyrolysis and hydropyrolysis of oil shale kerogen were investigated via reactive molecular dynamics (RMD) simulations with reactive force field (ReaxFF). Two structural models for direct pyrolysis and hydropyrolysis of kerogen were constructed about kerogen extracted from Longkou oil shale to investigate the impact of H-2 at different temperatures on the product distribution and reaction processes of oil shale. The experimental results show that hydropyrolysis could increase light shale oil (the most important product in shale oil industry), and improve the removal rate of organic sulfur simultaneously. It was found that comparing to the direct pyrolysis, hydropyrolysis can provide more H free radicals to participate in the reaction and therefore promoting the pyrolytic reaction of kerogen. In addition, hydropyrolysis greatly promoted the desulfurization due to the contribution to the production of H2O molecules, and the transfer of sulfur to the gas products requires the participation of H2O molecules. This work is an intensive study on hydropyrolysis mechanism at different temperatures at the atomic level. These conclusions could be helpful for the clean utilization technology of oil shale industry. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
资助项目	National Natural Science Foundation of China[51704300] ; National Natural Science Foundation of China[21875255] ; Beijing Natural Science Foundation[2192046] ; Yue Qi Distinguished Scholar Project, China University of Mining & Technology, Beijing
WOS关键词	REAXFF MOLECULAR-DYNAMICS ; C-13 NMR ; MACROMOLECULAR STRUCTURE ; SPONTANEOUS COMBUSTION ; FORCE-FIELD ; COAL ; LIGNITE ; LIQUEFACTION ; MECHANISM ; PRESSURE
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000490030000006
资助机构	National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Yue Qi Distinguished Scholar Project, China University of Mining & Technology, Beijing
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/31140]
专题	中国科学院过程工程研究所
通讯作者	Zhan, Jin-Hui
作者单位	1.China Univ Min & Technol, Sch Chem & Environm Engn, Beijing 100083, Peoples R China 2.Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 1H9, Canada 3.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhijun,Guo, Liting,Zhang, Hanyu,et al. Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2019,44(47):25335-25346.
APA	Zhang, Zhijun,Guo, Liting,Zhang, Hanyu,&Zhan, Jin-Hui.(2019).Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,44(47),25335-25346.
MLA	Zhang, Zhijun,et al."Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 44.47(2019):25335-25346.