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The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations
Wang XH(王晓荷); Huang XF(黄先富); Lin K(林岿); Zhao YP(赵亚溥)
Source PublicationGLOBAL CHALLENGES
2019-05
Volume3Issue:5Pages:1900006
ISSN2056-6646
AbstractKerogens are extracted from deep shales to study pyrolysis of deep shale samples. The 2D molecular models of kerogens are obtained by a series of physical and chemical experiments by which the macromolecular models of kerogens are constructed. Then, the reasonable 3D macromolecular models are established by molecular mechanics and global energy minimization. The effects of temperature and heating rate on the chemical kinetics of kerogen pyrolysis are studied using reactive force field (ReaxFF). The hybrid molecular dynamics/force-biased Monte Carlo (MD/fbMC) approach is used to simulate the pyrolytic process at the experimental temperature, which is lower than the conventional one. The gaseous products and residues obtained by the simulations agree with the experimental results, which means a reliable simulation method for pyrolysis at experimental temperature is provided. This study constructs the rational macromolecular models of kerogen by experiments, and proposes the mechanisms of typical reactions of kerogen pyrolysis, which may help in understanding the formation of shale oil and gas.
Keywordchemical kinetics hybrid MD fbMC approach kerogen macromolecular models pyrolysis
DOI10.1002/gch2.201900006
Indexed BySCI
Language英语
WOS IDWOS:000471815200004
WOS KeywordREACTIVE FORCE-FIELD ; STATE C-13 NMR ; MOLECULAR-MODEL ; SHALE GAS ; PORE STRUCTURE ; REAXFF ; COAL ; COMBUSTION ; DECOMPOSITION ; MECHANISMS
WOS Research AreaMultidisciplinary Sciences
WOS SubjectScience & Technology - Other Topics
Funding OrganizationNational Natural Science Foundation of ChinaNational Natural Science Foundation of China [11872363, 51861145314, 11702299] ; Chinese Academy of Sciences (CAS) through CAS Interdisciplinary Innovation Team Project ; CAS Key Research Program of Frontier Sciences [QYZDJ-SSW-JSC019] ; CAS Strategic Priority Research Program [XDB22040401]
Ranking1
ContributorZhao, YP
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/81445
Collection非线性力学国家重点实验室
Recommended Citation
GB/T 7714
Wang XH,Huang XF,Lin K,et al. The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations[J]. GLOBAL CHALLENGES,2019,3(5):1900006.
APA 王晓荷,黄先富,林岿,&赵亚溥.(2019).The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations.GLOBAL CHALLENGES,3(5),1900006.
MLA 王晓荷,et al."The Constructions and Pyrolysis of 3D Kerogen Macromolecular Models: Experiments and Simulations".GLOBAL CHALLENGES 3.5(2019):1900006.
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