Structural parameters and molecular model of Shendong subbituminous coal

doi:10.1016/j.cjche.2024.07.020

中国化学工程学报 ›› 2024, Vol. 76 ›› Issue (12): 124-134.DOI: 10.1016/j.cjche.2024.07.020

Structural parameters and molecular model of Shendong subbituminous coal

Xiaoping Su^1,2, Ning Li¹, Longjian Li¹, Reyila Tuerhong¹, Yongchong Yu¹, Ping Zhang¹, Qiong Su¹, Tao Shen¹, Ming Sun², Xiaoxun Ma²

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;
2. 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

收稿日期:2024-04-17 修回日期:2024-06-11 接受日期:2024-07-22 出版日期:2024-12-28 发布日期:2024-09-11
通讯作者: Ming Sun,E-mail:sunming1982@126.com;Xiaoxun Ma,E-mail:13772424852@163.com
基金资助:
This work was financed by the Department of education of Gansu Province: Young Doctor Fund Project (2022QB-029), the Fundamental Research Funds for the Central Universities (31920240125-06, 31920240059), the Scientific Research Project of Introducing Talents of Northwest Minzu University (xbmuyjrc202215, xbmuyjrc202216), the National Natural Science Foundation of China (22178289).

Structural parameters and molecular model of Shendong subbituminous coal

Xiaoping Su^1,2, Ning Li¹, Longjian Li¹, Reyila Tuerhong¹, Yongchong Yu¹, Ping Zhang¹, Qiong Su¹, Tao Shen¹, Ming Sun², Xiaoxun Ma²

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;
2. 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

Received:2024-04-17 Revised:2024-06-11 Accepted:2024-07-22 Online:2024-12-28 Published:2024-09-11
Contact: Ming Sun,E-mail:sunming1982@126.com;Xiaoxun Ma,E-mail:13772424852@163.com
Supported by:
This work was financed by the Department of education of Gansu Province: Young Doctor Fund Project (2022QB-029), the Fundamental Research Funds for the Central Universities (31920240125-06, 31920240059), the Scientific Research Project of Introducing Talents of Northwest Minzu University (xbmuyjrc202215, xbmuyjrc202216), the National Natural Science Foundation of China (22178289).

摘要/Abstract

摘要： 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. Understanding 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 C₁₀₀H_68.5O_35.7N_1.2S_0.2 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 CO is about 2:1:11 in oxygen-containing functional group region. The d₀₀₂, L_C, L_a and N_C of SD coal microcrystalline 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.

关键词: Subbituminous coal, Structural parameters, ¹³C CP/MAS SSNMR, Molecular model

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. Understanding 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 C₁₀₀H_68.5O_35.7N_1.2S_0.2 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 CO is about 2:1:11 in oxygen-containing functional group region. The d₀₀₂, L_C, L_a and N_C of SD coal microcrystalline 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

Xiaoping Su, Ning Li, Longjian Li, Reyila Tuerhong, Yongchong Yu, Ping Zhang, Qiong Su, Tao Shen, Ming Sun, Xiaoxun Ma. Structural parameters and molecular model of Shendong subbituminous coal[J]. 中国化学工程学报, 2024, 76(12): 124-134.

参考文献

[1] X.X. Miao, M.G. Qian, Research on green mining of coal resources in China: Current status and future prospects, J. Min. Saf. Eng. 26 (1) (2009) 1-14.
[2] W. Zhu, Mechanism and control of roof fall and support failure incidents occurring near longwall recovery roadways, J. South. Afr. Inst. Min. Metall. 117 (11) (2017) 1063-1072.
[3] L. Li, H.J. Fan, H.Q. Hu, Distribution of hydroxyl group in coal structure: A theoretical investigation, Fuel 189 (2017) 195-202.
[4] K. Bratek, W. Bratek, I. Gerus-Piasecka, S. Jasienko, P. Wilk, Properties and structure of different rank anthracites, Fuel 81 (1) (2002) 97-108.
[5] M.W. Haenel, Recent progress in coal structure research, Fuel 71 (11) (1992) 1211-1223.
[6] S. Li, D.Z. Tang, H. Xu, Z. Yang, Advanced characterization of physical properties of coals with different coal structures by nuclear magnetic resonance and X-ray computed tomography, Comput. Geosci. 48 (2012) 220-227.
[7] H.A.G. Chermin, D.W. Vankrevelen, A mathematical model of coal pyrolysis, Fuel 36 (1957) 85-104.
[8] J.P. Mathews, A.L. Chaffee, The molecular representations of coal-A review, Fuel 96 (2012) 1-14.
[9] K.J. Li, R. Khanna, J.L. Zhang, M. Barati, Z.J. Liu, T. Xu, T.J. Yang, V. Sahajwalla, Comprehensive investigation of various structural features of bituminous coals using advanced analytical techniques, Energy Fuels 29 (11) (2015) 7178-7189.
[10] J. Wang, Y.Q. He, H. Li, J.D. Yu, W.N. Xie, H. Wei, The molecular structure of Inner Mongolia lignite utilizing XRD, solid state ¹³C NMR, HRTEM and XPS techniques, Fuel 203 (2017) 764-773.
[11] H.L. Lin, K.J. Li, X.W. Zhang, H.X. Wang, Structure characterization and model construction of Indonesian brown coal, Energy Fuels 30 (5) (2016) 3809-3814.
[12] M. Baysal, A. Yurum, B. Yildiz, Y. Yurum, Structure of some western Anatolia coals investigated by FTIR, Raman, ¹³C solid state NMR spectroscopy and X-ray diffraction, Int. J. Coal Geol. 163 (2016) 166-176.
[13] G.N. Okolo, H.W.J.P. Neomagus, R.C. Everson, M.J. Roberts, J.R. Bunt, R. Sakurovs, J.P. Mathews, Chemical-structural properties of South African bituminous coals: Insights from wide angle XRD-carbon fraction analysis, ATR-FTIR, solid state ¹³C NMR, and HRTEM techniques, Fuel 158 (2015) 779-792.
[14] Z.Q. Zhang, Q.N. Kang, S. Wei, T. Yun, G.C. Yan, K.F. Yan, Large scale molecular model construction of Xishan bituminous coal, Energy Fuels 31 (2) (2017) 1310-1317.
[15] R. Gupta, Advanced coal characterization: A review, Energy Fuels 21 (2) (2007) 451-460.
[16] A. Attar, W.H. Corcoran, Sulfur compounds in coal, Ind. Eng. Chem. Prod. Res. Dev. 16 (1977) 168-170.
[17] D.W. van Krevelen, Development of coal research-a review, Fuel 61 (9) (1982) 786-790.
[18] S.Q. Wang, Y.G. Tang, H.H. Schobert, Y.N. Guo, Y.F. Su, FTIR and ¹³C NMR investigation of coal component of Late Permian coals from Southern China, Energy Fuels 25 (12) (2011) 5672-5677.
[19] X. Cui, X.L. Li, Y.M. Li, S. Li, Evolution mechanism of oxygen functional groups during pyrolysis of Datong coal, J. Therm. Anal. Calorim. 129 (2) (2017) 1169-1180.
[20] D. Wu, G.J. Liu, R.Y. Sun, X. Fan, Investigation of structural characteristics of thermally metamorphosed coal by FTIR spectroscopy and X-ray diffraction, Energy Fuels 27 (10) (2013) 5823-5830.
[21] M.A. Ahmed, M.J. Blesa, R. Juan, R.E. Vandenberghe, Characterisation of an Egyptian coal by Mossbauer and FT-IR spectroscopy, Fuel 82 (14) (2003) 1825-1829.
[22] L. Lu, V. Sahajwalla, C. Kong, D. Harris, Quantitative X-ray diffraction analysis and its application to various coals, Carbon 39 (12) (2001) 1821-1833.
[23] D.L. Perry, A. Grint, Application of XPS to coal characterization, Fuel 62 (9) (1983) 1024-1033.
[24] D.C. Frost, W.R. Leeder, R.L. Tapping, B. Wallbank, An XPS study of the oxidation of pyrite and pyrites in coal, Fuel 56 (3) (1977) 277-280.
[25] Z.Q. Zhang, Q.N. Kang, S. Wei, T. Yun, G.C. Yan, K.F. Yan, Molecular model of Xishan bituminous coal surface and its wetting properties, Energy Fuels 31 (9) (2017) 9094-9100.
[26] S.Q. Wang, Y.G. Tang, H. Chen, P.H. Liu, Y.M. Sha, Chemical structural transformations of different coal components at the similar coal rank by HRTEM in situ heating, Fuel 218 (2018) 140-147.
[27] M.S. Solum, R.J. Pugmire, D.M. Grant, Carbon-13 solid-state NMR of Argonne-premium coals, Energy Fuels 3 (1989) 187-193.
[28] M.S. Solum, R.J. Pugmire, D.M. Grant, Carbon-13 solid-state NMR of Argonne-premium coals, Energy Fuels 3 (2) (1989) 187-193.
[29] B.O. Erdenetsogt, I. Lee, S.K. Lee, Y.J. Ko, D. Bat-Erdene, Solid-state C-13 CP/MAS NMR study of baganuur coal, Mongolia: Oxygen-loss during coalification from lignite to subbituminous rank, Int. J. Coal Geol. 82 (1-2) (2010) 37-44.
[30] Z.H. Sun, W.H. Zhang, Chemical composition and structure characterization of distillation residues of middle-temperature coal tar, Chin. J. Chem. Eng. 25 (6) (2017) 815-820.
[31] A.O. Odeh, Comparative study of the aromaticity of the coal structure during the char formation process under both conventional and advanced analytical techniques, Energy Fuels 29 (4) (2015) 2676-2684.
[32] H. Takagi, T. Isoda, K. Kusakabe, S. Morooka, Relationship between pyrolysis reactivity and aromatic structure of coal, Energy Fuels 14 (3) (2000) 646-653.
[33] Z.K. Li, X.Y. Wei, H.L. Yan, Z.M. Zong, Insight into the structural features of Zhaotong lignite using multiple techniques, Fuel 153 (2015) 176-182.

Structural parameters and molecular model of Shendong subbituminous coal

Structural parameters and molecular model of Shendong subbituminous coal

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