Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

doi:10.1016/j.cjche.2017.07.009

›› 2017, Vol. 25 ›› Issue (9): 1314-1321.DOI: 10.1016/j.cjche.2017.07.009

• Energy, Resources and Environmental Technology • 上一篇下一篇

Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

Xianliang Meng^1,2, Mingqiang Gao², Ruizhi Chu^1,2, Zhenyong Miao², Guoguang Wu², Lei Bai³, Peng Liu², Yuanfang Yan², Pengcheng Zhang²

1 Key Laboratory of Coal-based CO₂ Capture and Geological Storage, Jiangsu Province(China University of Mining & Technology), Xuzhou 221116, China;
2 School of Chemical Engineering and Technology, China University of Mining & Technology, Xuzhou 221116, China;
3 Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown 26506, United States

收稿日期:2017-05-15 修回日期:2017-07-10 出版日期:2017-09-28 发布日期:2017-10-11
通讯作者: Ruizhi Chu,E-mail:rzchu@cumt.edu.cn
基金资助:
Supported by the Fundamental Research Funds for the Central Universities (2017XKQY066).

Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

Xianliang Meng^1,2, Mingqiang Gao², Ruizhi Chu^1,2, Zhenyong Miao², Guoguang Wu², Lei Bai³, Peng Liu², Yuanfang Yan², Pengcheng Zhang²

1 Key Laboratory of Coal-based CO₂ Capture and Geological Storage, Jiangsu Province(China University of Mining & Technology), Xuzhou 221116, China;
2 School of Chemical Engineering and Technology, China University of Mining & Technology, Xuzhou 221116, China;
3 Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown 26506, United States

Received:2017-05-15 Revised:2017-07-10 Online:2017-09-28 Published:2017-10-11
Supported by:
Supported by the Fundamental Research Funds for the Central Universities (2017XKQY066).

摘要/Abstract

摘要： The aim of this paper is to analyze the change in the active structure of lignite during the process of lowtemperature oxidation by constructing a molecular structure model for lignite. Using quantum computation combined with experimental results of proximate analysis, ultimate analysis, Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS), a structural model for the large molecular structure was constructed. By analyzing the bond lengths in the model molecule, the evolution law for the active structure of lignite was predicted for the process of low-temperature oxidation. In low-temperature oxidation, alkanes and hydroxyls are the primary active structures observed in lignite, though ether may also react. These active functional groups react with oxygen to release heat, thereby speeding up the reaction between coal and oxygen. Finally, the content of various functional groups in the process of lignite low-temperature oxidation was analyzed by infrared analysis, and the accuracy of the model was verified.

关键词: Chinese lignite, Coal combustion, Molecular simulation, Low-temperature oxidation process, Environment

Abstract: The aim of this paper is to analyze the change in the active structure of lignite during the process of lowtemperature oxidation by constructing a molecular structure model for lignite. Using quantum computation combined with experimental results of proximate analysis, ultimate analysis, Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS), a structural model for the large molecular structure was constructed. By analyzing the bond lengths in the model molecule, the evolution law for the active structure of lignite was predicted for the process of low-temperature oxidation. In low-temperature oxidation, alkanes and hydroxyls are the primary active structures observed in lignite, though ether may also react. These active functional groups react with oxygen to release heat, thereby speeding up the reaction between coal and oxygen. Finally, the content of various functional groups in the process of lignite low-temperature oxidation was analyzed by infrared analysis, and the accuracy of the model was verified.

Key words: Chinese lignite, Coal combustion, Molecular simulation, Low-temperature oxidation process, Environment

Xianliang Meng, Mingqiang Gao, Ruizhi Chu, Zhenyong Miao, Guoguang Wu, Lei Bai, Peng Liu, Yuanfang Yan, Pengcheng Zhang. Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior[J]. , 2017, 25(9): 1314-1321.

参考文献

[1] J. Deng, J. Zhao, Y. Zhang, A. Huang, X. Liu, X. Zhai, C. Wang, Thermal analysis of spontaneous combustion behavior of partially oxidized coal, Process Saf. Environ. Prot. 104(2016) 218-224.
[2] X. Meng, M. Gao, R. Chu, G. Wu, Q. Fang, Multiple linear equation of pore structure and coal-oxygen diffusion on low temperature oxidation process of lignite, Chin. J. Chem. Eng. 24(6) (2016) 818-823.
[3] Q. Lin, S. Wang, Y. Liang, S. Song, T. Ren, Analytical prediction of coal spontaneous combustion tendency:velocity range with high possibility of self-ignition, Fuel Process. Technol. 159(2017) 38-47.
[4] Y. Teng, S. Lian, Q. Liu, Y. Liu, Y. Song, R. He, K. Zhi, Evolvement behavior of microstructure and H₂O adsorption of lignite pyrolysis, Chin. J. Chem. Eng. 24(6) (2016) 803-810.
[5] M.A. Smith, D. Glasser, Spontaneous combustion of carbonaceous stockpiles. Part Ⅱ. Factors affecting the rate of the low-temperature oxidation reaction, Fuel 84(9) (2005) 1161-1170.
[6] S. Li, H. Yang, T.H. Fletcher, M. Dong, Model for the evolution of pore structure in a lignite particle during pyrolysis, Energy Fuel 29(8) (2015) 5322-5333.
[7] V.S. Babu, M.S. Seehra, Modeling of disorder and X-ray diffraction in coal-based graphitic carbons, Carbon 34(10) (1996) 1259-1264.
[8] Y. Chen, A. Furmann, M. Mastalerz, A. Schimmelmann, Quantitative analysis of shales by KBr-FTIR and micro-FTIR, Fuel 116(2014) 538-549.
[9] X. Lin, C. Wang, K. Ideta, J. Miyawaki, Y. Nishiyama, Y. Wang, S. Yoon, I. Mochida, Insights into the functional group transformation of a Chinese brown coal during slow pyrolysis by combining various experiments, Fuel 118(2014) 257-264.
[10] J. Xiang, F. Zeng, B. Li, L. Zhang, M. Li, H. Liang, Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation, J. Fuel Chem. Technol. 41(4) (2013) 391-400.
[11] L. Han, H. Ma, Y. Li, J. Wu, H. Xu, Y. Wang, Construction of topological macromolecular side chains packing model:study unique relationship and differences in LCmicrostructures and properties of two analogous architectures with well-designed side attachment density, Macromolecules 48(4) (2015) 925-941.
[12] W. Xia, C. Niu, Y. Li, Effect of heating process on the wettability of fine coals of various ranks, Can. J. Chem. Eng. 95(3) (2017) 475-478.
[13] R.K. Singh, A.K. Singh, DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone, J. Mol. Struct. 1129(2017) 128-141.
[14] S.R. Maidur, P.S. Patil, A. Ekbote, T.S. Chia, C.K. Quah, Molecular structure, secondand third-order nonlinear optical properties and DFT studies of a novel noncentrosymmetric chalcone derivative:(2E)-3-(4-fluorophenyl)-1-(4-{(1E)-(4-fluorophenyl)methylene amino}phen yl)prop-2-en-1-one, Spectrochim. Acta A 184(2017) 342-354.
[15] K. Li, M. Vasiliu, C.R. McAlpin, Y. Yang, D.A. Dixon, K.J. Voorhees, M. Batzle, M.W. Liberatore, A.M. Herring, Further insights into the structure and chemistry of the Gilsonite asphaltene from a combined theoretical and experimental approach, Fuel 157(2015) 16-20.
[16] Z.-H. Qin, H. Chen, Y.-J. Yan, C.-S. Li, L.-M. Rong, X.-Q. Yang, FTIR quantitative analysis upon solubility of carbon disulfide/N-methyl-2-pyrrolidinone mixed solvent to coal petrographic constituents, Fuel Process. Technol. 133(2015) 14-19.
[17] Y. Chen, M. Mastalerz, A. Schimmelmann, Characterization of chemical functional groups in macerals across different coal ranks via micro-FTIR spectroscopy, Int. J. Coal Geol. 104(2012) 22-33.
[18] M.D. Guillen, M.J. Lglesias, A. Dominguez, C.G. Blanco, Semi-quantitative FTIR analysis of a coal tar pitch and its extracts and residues in several organic solvents, Energy Fuel 6(4) (1992) 518-525.
[19] J.A. D'Angelo, P.C. Lyons, M. Mastalerz, E.L. Zodrow, Fossil cutin of Macroneuropteris scheuchzeri (Late Pennsylvanian seed fern, Canada), Int. J. Coal Geol. 105(2013) 137-140.
[20] W. Jo, H. Choi, S. Kim, J. Yoo, D. Chun, Y. Rhim, J. Lim, S. Lee, Changes in spontaneous combustion characteristics of low-rank coal through pre-oxidation at low temperatures, Korean J. Chem. Eng. 32(2) (2015) 255-260.
[21] T.K. Das, Thermogravimetric characterisation of maceral concentrates of Russian coking coals, Fuel 80(1) (2001) 97-106.
[22] A. Drobniak, M. Mastalerz, Chemical evolution of Miocene wood:example from the Belchatow brown coal deposit, central Poland, Int. J. Coal Geol. 66(3) (2006) 157-178.
[23] I. Handayani, Y. Paisal, S.K. Chaerun, S. Soepriyanto, FTIR analysis on organic sulfur distribution:aliphatic mercaptans in lignite, prior and after multistage artificial biotreatment process, Adv. Mater. Res. 1130(1022-6680) (2015) 503-506.
[24] W. Zhang, S. Jiang, K. Wang, L. Wang, Y. Xu, Z. Wu, H. Shao, Y. Wang, M. Miao, Thermogravimetric dynamics and FTIR analysis on oxidation properties of low-rank coal at low and moderate temperatures, Int. J. Coal Prep. Util. 35(1) (2015) 39-50.
[25] N. Wang, S. Zhu, Y. Yang, P. Wu, H. Zhang, Oxygen-containing function groups affected to waterproof of thermal upgraded lignite briquettes, Coal Sci. Technol. 38(3) (2010) 125-128.
[26] X. Qi, D. Wang, H. Xin, G. Qi, An in situ testing method for analyzing the changes of active groups in coal oxidation at low temperatures, Spectrosc. Lett. 47(7) (2014) 495-503.
[27] H. Machnikowska, A. Krzton, J. Machnikowski, The characterization of coal macerals by diffuse reflectance infrared spectroscopy, Fuel 81(2) (2002) 245-252.
[28] F. Meng, J. Yu, A. Tahmasebi, Y. Han, H. Zhao, J. Lucas, T. Wall, Characteristics of chars from low-temperature pyrolysis of lignite, Energy Fuel 28(1) (2014) 275-284.
[29] J. Xiao, S. Chen, Changes of infrared absorption wave number of aromatic-ring C_C bond of vitrinite and their significance, Sci. Bull. 43(12) (1998) 1048-1050.
[30] L. Zhang, Z. Li, Y. Yang, Y. Zhou, B. Kong, J. Li, L. Si, Effect of acid treatment on the characteristics and structures of high-sulfur bituminous coal, Fuel 184(2016) 418-429.
[31] R. Wang, G. Liu, J. Zhang, C.-L. Chou, J. Liu, Abundances of polycyclic aromatic hydrocarbons (PAHs) in 14 Chinese and American coals and their relation to coal rank and weathering, Energy Fuel 24(2010) 6061-6066.
[32] M. Liu, Y. Duan, G. Ma, The effect of organic solvent thermal treatment on the physicochemical properties of lignite, Asia Pac. J. Chem. Eng. 10(5) (2015) 724-733.
[33] Y. Zhang, X. Jing, K. Jing, L. Chang, W. Bao, Study on the pore structure and oxygencontaining functional groups devoting to the hydrophilic force of dewatered lignite, Appl. Surf. Sci. 324(2015) 90-98.
[34] C.J. Pollock, K. Grubel, P.L. Holland, S. DeBeer, Experimentally quantifying smallmolecule bond activation using valence-to-core X-ray emission spectroscopy, J. Am. Chem. Soc. 135(32) (2013) 11803-11808.
[35] Y. Ban, Y. Li, Y. Tang, Q. Liu, K. Zhi, Y. Wu, Y. Fan, Low-temperature oxidation gas products and spontaneous combustion tendency of Shengli lignite, Adv. Mater. Res. 953-954(2014) 1210-1214.

Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

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