Molecular Structure and Molecular Simulation of Eshan Lignite

Dian-kai ZHANG; Yan-hong LI; Chang-yu ZI; Yuan-qin ZHANG; Rong YANG; Guo-cai TIAN; Wen-bo ZHAO

doi:10.3964/j.issn.1000-0593(2022)04-1293-06

Spectroscopy and Spectral Analysis, Volume. 42, Issue 4, 1293(2022)

Molecular Structure and Molecular Simulation of Eshan Lignite

Dian-kai ZHANG1,*... Yan-hong LI1,1; *;, Chang-yu ZI1,1;, Yuan-qin ZHANG1,1;, Rong YANG1,1;, Guo-cai TIAN2,2; and Wen-bo ZHAO1,1; |Show fewer author(s)

Author Affiliations

¹1. Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650500, China

²2. State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China

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Figures & Tables(11)

Fig. 1. Flow chart of molecular structure model construction

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Fig. 2. ¹³C NMR peak fitting curve of EL

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Fig. 3. FTIR peak fitting spectra of the oxygen-containing functional group (a) and hydroxyl functional group (b) of EL

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Fig. 4. XPS [N(1s)] peak fitting of EL

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Fig. 5. TG/DTG curve of EL

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Fig. 6. Molecular structure model of EL
gray, silver, red and blue represents carbon, hydrogen, oxygen and nitrogen, respectively

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Fig. 7. Comparison of simulated FTIR and experimental FTIR of EL

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Table 1. Proximate analysis and ultimate analysis results of EL
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Table 1. Proximate analysis and ultimate analysis results of EL
煤样工业分析/(Wt%) 元素分析/(Wt%) 原子比
M_ad A_d V_daf C_daf H_daf O_daf N_daf S_daf H/C O/C N/C
EL 12.06 11.64 56.53 66.78 5.60 26.18 1.22 0.22 1.01 0.29 0.016

Table 2. Chemical shift and content of carbon-containing functional groups in ¹³C NMR spectrum

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Table 2. Chemical shift and content of carbon-containing functional groups in ¹³C NMR spectrum

峰	化学位移δ	官能团	符号	相对含量/%
Aliphatic
1	0~15	R-CH₃	$f_{al}^{1}$	2.73
2	15~26	Ar-CH₃	$f_{al}^{a}$	8.55
3	26~37	-CH₂-	$f_{al}^{2}$	13.36
4, 5, 6	37~50	-CH-C	$f_{al}^{3}$	11.92
7, 8, 9, 10	50~95	R-O-R	$f_{al}^{o 1}$	12.95
Aromatic
11, 12, 13	95~127	Ar-H	$f_{a}^{H}$	24.71
14	127~137	Bridgehead C	$f_{a}^{b}$	2.57
15	137~149	Ar-R	$f_{a}^{s}$	6.15
16	149~164	Ar-O-R	$f_{a}^{o 2}$	5.77
Carbonyl
17	164~195	RCOOH	$f_{a}^{C 1}$	5.51
18	195~220	RCOR	$f_{a}^{C 2}$	5.78

Table 3. Peak fitting data of oxygen-containing functional groups of EL

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Table 3. Peak fitting data of oxygen-containing functional groups of EL

波数范围 /cm^-1	峰	峰位 /cm^-1	峰面积	官能团类型
1 000~1 800	1	1056	9.02	C-O-C alkyl ether
	2	1 168	2.50	C-O aryl ethers
	3	1 266	7.81	C-O phenols
	4	1 393	6.31	CH3-Ar
	5	1 464	3.30	CH3-, CH2-
	6	1 542	2.49	Aromatic
	7	1 625	9.56	Aromatic
	8	1 711	5.14	CH3COOAr,
3 000~3 600	1	3 107	1.19	OH-N
	2	3 239	6.01	Cyclic OH
	3	3 413	12.20	OH-OH
	4	3 525	3.18	OH-π

Table 4. XPS analysis results of EL
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Table 4. XPS analysis results of EL
峰官能团结合能
E/eV 相对含
量/%
N(1s) 1 Pyridine N-6 398.4 65.89
2 Pyrrole N-5 400.4 16.53
3 Quaternary nitrogen N-Q 401.7 9.20
4 Oxidized nitrogen-X 403.3 8.38

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Dian-kai ZHANG, Yan-hong LI, Chang-yu ZI, Yuan-qin ZHANG, Rong YANG, Guo-cai TIAN, Wen-bo ZHAO. Molecular Structure and Molecular Simulation of Eshan Lignite[J]. Spectroscopy and Spectral Analysis, 2022, 42(4): 1293

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