Large Scale Molecular Model Construction of Xishan Bituminous Coal

doi:10.1021/acs.energyfuels.6b02623

GIEC OpenIR > 中国科学院广州能源研究所

	Large Scale Molecular Model Construction of Xishan Bituminous Coal
	Zhang, Zhiqiang 1; Kang, Qiannan 1; Wei, Shuai 1; Yun, Tao 1; Yan, Guochao 1,2; Yan, Kefeng 3,4
	2017-02-01
发表期刊	ENERGY & FUELS
卷号	31 期号:2 页码:1310-1317
摘要	Molecular 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.
文章类型	Article
WOS标题词	Science & Technology ; Technology
DOI	10.1021/acs.energyfuels.6b02623
研究领域[WOS]	Energy & Fuels ; Engineering
关键词[WOS]	ARGONNE PREMIUM COALS ; REACTIVE FORCE-FIELD ; C-13 NMR ; UPPER FREEPORT ; DYNAMICS ; SIMULATION ; VITRINITE ; QUANTIFICATION ; REPRESENTATION ; DENSITY
收录类别	SCI
语种	英语
项目资助者	National 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类目	Energy & Fuels ; Engineering, Chemical
WOS记录号	WOS:000394560900026
引用统计	被引频次：48[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/14084
专题	中国科学院广州能源研究所
作者单位	1.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
推荐引用方式 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.