Structural parameters and molecular model of Shendong subbituminous coal

Xiaoping Su ¹Ning Li ²Longjian Li ²Reyila Tuerhong ²Yongchong Yu ²Ping Zhang ²Qiong Su ²Tao Shen ²Ming Sun ³Xiaoxun Ma³

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作者信息

1. Key Laboratory of Environment-Friendly Composite Materials of the State Ethnic Affairs Commission,Gansu Provincial Biomass Function Composites Engineering Research Center,Key Laboratory for Utility of Environment-Friendly Composite Materials and Biomass in University of Gansu Province,Gansu Province Research Center for Basic Sciences of Surface and Interface Chemistry,College of Chemical Engineering,Northwest Minzu University,Lanzhou 730124,China;School of Chemical Engineering,Northwest University,Internati
2. Key Laboratory of Environment-Friendly Composite Materials of the State Ethnic Affairs Commission,Gansu Provincial Biomass Function Composites Engineering Research Center,Key Laboratory for Utility of Environment-Friendly Composite Materials and Biomass in University of Gansu Province,Gansu Province Research Center for Basic Sciences of Surface and Interface Chemistry,College of Chemical Engineering,Northwest Minzu University,Lanzhou 730124,China
3. School of Chemical Engineering,Northwest University,International Science & Technology Cooperation Base of MOST for Clean Utilization of Hydrocarbon Resources,Chemical Engineering Research Center of the Ministry of Education for Advanced Use Technology of Shanbei Energy,Shaanxi Research Center of Engineering Technology for Clean Coal Conversion,Collaborative Innovation Center for Development of Energy and Chemical Industry in Northern Shaanxi,Xi'an 710069,China
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Abstract

Coal has a highly complex chemical structure,similar to polymers,coal is a macromolecular structure composed of a large number of"similar compounds",which is called the basic structural unit.Under-standing coal structure is the basis of its transformation and utilization.Shendong(SD)coal was analyzed by FTIR,XRD,XPS,and NMR.The results show that SD coal normalized structure formula is C100H68.5O35.7N1.2S0.2 and the average number of aromatic rings is 1.98.-CH2-content accounts for about 82％in aliphatic C-H region,and the ratio of ether bond C-O,aromatic ether C-O and C=O is about 2∶1∶11 in oxygen-containing functional group region.The d002,Lc,La and Nc of SD coal micro-crystalline structure parameters are 0.1832 nm,1.4688 nm,2.0852 nm and 9.017,respectively.Aromatic carbon and aliphatic carbon ratios of SD coal are 55.67％and 29.97％,aromatic cluster size and average methylene chain length are 0.224 and 1.817.Based on these structural parameters,molecular model of SD coal was constructed with 13C SSNMR experimental spectra as a reference.The model was constructed with an atom composition of C214H214O49N2S.

Key words

Subbituminous coal/Structural parameters/13C CP/MAS SSNMR/Molecular model

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出版年

2024

中国化学工程学报(英文版)

中国化工学会

中国化学工程学报(英文版)

CSTPCDEI

影响因子：0.818

ISSN：1004-9541

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