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Structural model of Longkou oil shale kerogen and the evolution process under steam pyrolysis based on ReaxFF molecular dynamics simulation
Zhang, Zhijun1; Chai, Jun1; Zhang, Hanyu2; Guo, Liting1; Zhan, Jin-Hui3
2019-06-05
Source PublicationENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS
ISSN1556-7036
Pages14
AbstractThe 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.
KeywordOil shale kerogen molecular dynamics simulation ReaxFF steam pyrolysis
DOI10.1080/15567036.2019.1624879
Language英语
WOS KeywordREACTIVE FORCE-FIELD ; COAL PYROLYSIS ; MECHANISM ; GASIFICATION ; COMBUSTION ; BEHAVIOR ; BIOMASS
Funding ProjectNational 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 Research AreaEnergy & Fuels ; Engineering ; Environmental Sciences & Ecology
WOS SubjectEnergy & Fuels ; Engineering, Chemical ; Environmental Sciences
Funding OrganizationNational Key Basic Research Program of China ; National Natural Science Foundation of China ; Yue Qi Scholar Project, China University of Mining & Technology, Beijing
WOS IDWOS:000473603600001
PublisherTAYLOR & FRANCIS INC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/30161
Collection中国科学院过程工程研究所
Corresponding AuthorZhang, Zhijun; Zhan, Jin-Hui
Affiliation1.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
Recommended Citation
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.
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