GIEC OpenIR  > 中国科学院广州能源研究所
Large Scale Molecular Model Construction of Xishan Bituminous Coal
Zhang, Zhiqiang1; Kang, Qiannan1; Wei, Shuai1; Yun, Tao1; Yan, Guochao1,2; Yan, Kefeng3,4
2017-02-01
Source PublicationENERGY & FUELS
Volume31Issue:2Pages:1310-1317
AbstractMolecular structural information on a Chinese Xishan bituminous coal was obtained using elemental analysis, high resolution transmission electron microscope (HRTEM), laser desorption time-of-flight mass spectrometry (LD-TOF MS), solid state C-13 nuclear magnetic resonance (NMR), and X-ray photoelectron spectroscopy (XPS) techniques. The size and distribution of aromatic structures were determined by HRTEM, providing 300 base aromatic skeletons for a coal model. Aliphatic side chains and heteroatoms were introduced into these aromatic skeletons according to C-13 NMR and XPS results, which created 300 individual coal fragments. The individual fragments were cross-linked randomly with aromatic aromatic, aromatic aliphatic, aromatic oxygen, aliphatic aliphatic, and aliphatic-oxygen linkages to match the molecular weight distribution observed in LD-TOF MS. As a result, the coal model was constructed. The proposed model was comprised of 62 unique individual molecules with a composition of C7972H4882O115N50S30, which is reasonable consistent with the structural and molecular properties determined by experiments. They were also assembled into three-dimensional (3D) structure, followed by molecular simulation. The refined 3D model was also verified through the matched helium density between calculated and experimental data. This is the first large scale Chinese bituminous coal model incorporation of diverse molecular weight and structure, which may lead to a further understanding of the coal structure-behavior relationship from a molecular level.
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1021/acs.energyfuels.6b02623
WOS Subject ExtendedEnergy & Fuels ; Engineering
WOS KeywordARGONNE PREMIUM COALS ; REACTIVE FORCE-FIELD ; C-13 NMR ; UPPER FREEPORT ; DYNAMICS ; SIMULATION ; VITRINITE ; QUANTIFICATION ; REPRESENTATION ; DENSITY
Indexed BySCI
Language英语
Funding OrganizationNational Science Foundation of China(51404162) ; Science and Technology Innovation Program of Higher Education Institutions Shanxi Province ; Shanxi Province Science Foundation for Youths(2015021120) ; Open Projects of Research Center of Coal Resources Safe Mining and Clean Utilization (Liaoning)
WOS SubjectEnergy & Fuels ; Engineering, Chemical
WOS IDWOS:000394560900026
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.giec.ac.cn/handle/344007/14084
Collection中国科学院广州能源研究所
Affiliation1.Taiyuan Univ Technol, Coll Min Engn, Taiyuan 030024, Peoples R China
2.Liaoning Tech Univ, Res Ctr Coal Resources Safe Min & Clean Utilizat, Fuxing 123000, Peoples R China
3.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China
4.Guangzhou Key Lab New & Renewable Energy Res & De, Guangzhou 510640, Guangdong, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Zhiqiang,Kang, Qiannan,Wei, Shuai,et al. Large Scale Molecular Model Construction of Xishan Bituminous Coal[J]. ENERGY & FUELS,2017,31(2):1310-1317.
APA Zhang, Zhiqiang,Kang, Qiannan,Wei, Shuai,Yun, Tao,Yan, Guochao,&Yan, Kefeng.(2017).Large Scale Molecular Model Construction of Xishan Bituminous Coal.ENERGY & FUELS,31(2),1310-1317.
MLA Zhang, Zhiqiang,et al."Large Scale Molecular Model Construction of Xishan Bituminous Coal".ENERGY & FUELS 31.2(2017):1310-1317.
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