CAS OpenIR
Comparing product distribution and desulfurization during direct pyrolysis and hydropyrolysis of Longkou oil shale kerogen using reactive MD simulations
Zhang, Zhijun1; Guo, Liting1; Zhang, Hanyu2; Zhan, Jin-Hui3
2019-10-04
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume44Issue:47Pages:25335-25346
AbstractThe 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.
KeywordOil shale kerogen Hydropyrolysis Desulfurization ReaxFF molecular dynamics
DOI10.1016/j.ijhydene.2019.08.036
Language英语
WOS KeywordREAXFF MOLECULAR-DYNAMICS ; C-13 NMR ; MACROMOLECULAR STRUCTURE ; SPONTANEOUS COMBUSTION ; FORCE-FIELD ; COAL ; LIGNITE ; LIQUEFACTION ; MECHANISM ; PRESSURE
Funding ProjectNational 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 Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
Funding OrganizationNational Natural Science Foundation of China ; Beijing Natural Science Foundation ; Yue Qi Distinguished Scholar Project, China University of Mining & Technology, Beijing
WOS IDWOS:000490030000006
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/31141
Collection中国科学院过程工程研究所
Corresponding AuthorZhan, Jin-Hui
Affiliation1.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
Recommended Citation
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.
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