Macromolecular model construction and molecular simulation of organic matter in Majiliang vitrain

doi:10.11949/0438-1157.20190835

Abstract

Abstract:

The macromolecular structure model of organic matter in Majiliang vitrain was constructed by means of proximate analysis, ultimate analysis, ¹³C nuclear magnetic resonance spectroscopy(¹³C NMR), Fourier transform infrared spectroscopy(FTIR) and X-ray photoelectron spectroscopy(XPS). In this structural model, the ratio of aromatic ring bridge carbon to peripheral carbon is 0.24, the aromatic compounds mainly exist in the form of anthracene and naphthalene; the aliphatic structure mainly exists in the form of methyl, methylene, methyne and quaternary carbon, the content of oxygen-bound aliphatic carbon is the least; each macromolecule contains an average of 22 oxygen atoms, the oxygen atoms exist in the form of phenolic hydroxyl group, carbonyl group, carboxyl group and ether oxygen with the numbers of 9, 4, 3 and 3, respectively; nitrogen atoms exist in the form of a pyridine and a pyrrole. The average molecular formula of the macromolecule is $C_{222} H_{168} O_{22} N_{22}$ , and the molecular weight is 3212. The molecular model of the built molecular model was simulated by ¹³C NMR, infrared and density, and compared with the test results. The results show that the model can reflect the macromolecular structure of the organic matter of the Majiliang vitrain.

Key words: coal, model, computational chemistry, molecular simulation, spectral simulation, density simulation

摘要：

运用工业分析、元素分析及¹³C核磁共振波谱、X射线光电子能谱和傅里叶变换红外光谱分析，构建了马脊梁镜煤有机质大分子结构模型。在该结构模型中，芳环桥碳与周碳之比为0.24，芳环的类型以蒽、萘为主；脂肪碳原子主要是甲基、亚甲基和次甲基，氧接脂碳含量最少；每个大分子平均含氧原子22个，氧原子存在于酚羟基、羰基、羧基和醚氧中，个数分别为9、4、3和3；氮原子以一个吡啶和一个吡咯的方式存在。该结构模型的平均分子式为C₂₂₂H₁₆₈O₂₂N₂，分子量为3212。对所建分子模型分别进行了核磁共振碳谱、红外光谱及密度的模拟计算，并与测试结果进行对比验证。结果表明，所建模型能够较好地反映马脊梁镜煤有机质的大分子结构特征。

关键词: 煤, 模型, 计算化学, 分子模拟, 光谱模拟, 密度模拟

CLC Number:

TQ 530

Xingyu ZHOU, Fangui ZENG, Jianhua XIANG, Xiaopeng DENG, Xinghua XIANG. Macromolecular model construction and molecular simulation of organic matter in Majiliang vitrain[J]. CIESC Journal, 2020, 71(4): 1802-1811.

周星宇, 曾凡桂, 相建华, 邓小鹏, 相兴华. 马脊梁镜煤有机质大分子模型构建及分子模拟[J]. 化工学报, 2020, 71(4): 1802-1811.

Figures/Tables 19

Table 1 Proximate and ultimate analyses of MBC

$R_{m a x}^{0}$ /%	Proximate analysis/ % (mass)			Ultimate analysis/% (mass, daf)
$R_{m a x}^{0}$ /%	$M_{a d}$	$A_{d}$	$V_{d a f}$	C	H	O	N	S
0.74	1.70	20.30	38.18	81.69	5.09	11.14	1.35	0.73

Table 1 Proximate and ultimate analyses of MBC

$R_{m a x}^{0}$ /%	Proximate analysis/ % (mass)			Ultimate analysis/% (mass, daf)
$R_{m a x}^{0}$ /%	$M_{a d}$	$A_{d}$	$V_{d a f}$	C	H	O	N	S
0.74	1.70	20.30	38.18	81.69	5.09	11.14	1.35	0.73

Fig.1 13C NMR spectrum of MBC

Fig.2 13C NMR peak fitting spectra of MBC

Table 2 Structural parameters determined by 13C NMR of MBC

$f_{a}$	$f_{a}^{C}$	$f_{a}^{'}$	$f_{a}^{H}$	$f_{a}^{N}$	$f_{a}^{P}$	$f_{a}^{S}$	$f_{a}^{B}$	$f_{a l}$	$f_{a l}^{*}$	$f_{a l}^{H}$	$f_{a l}^{O}$
74.24%	5.10%	69.14%	45.68%	23.46%	6.08%	4.06%	13.32%	25.76%	10.05%	12.64%	3.07%

Table 2 Structural parameters determined by 13C NMR of MBC

$f_{a}$	$f_{a}^{C}$	$f_{a}^{'}$	$f_{a}^{H}$	$f_{a}^{N}$	$f_{a}^{P}$	$f_{a}^{S}$	$f_{a}^{B}$	$f_{a l}$	$f_{a l}^{*}$	$f_{a l}^{H}$	$f_{a l}^{O}$
74.24%	5.10%	69.14%	45.68%	23.46%	6.08%	4.06%	13.32%	25.76%	10.05%	12.64%	3.07%

Fig.3 X-Ray photoelectron spectra N (1s) structure of MBC

Table 3 X-Ray photoelectron spectra N (1s) data of MBC

Attribution	Peak information
Attribution	Binding energy/eV	areafitTP ω_mol/%
pyridine nitrogen	398.90	40.48
pyrrole nitrogen	400.44	44.54
quaternary nitrogen	402.01	6.49
nitrogen oxide	403.06	8.49

Fig.4 X-Ray photoelectron spectra S(2p) structure of MBC

Table 4 X-Ray photoelectron spectra S(2p) data of MBC

Attribution	Peak information
Attribution	Binding energy/eV	areafitTP ω_mol/%
mercaptan thiophenol	163.96	58.79
thiophene type sulfide	165.83	8.48
sulfoxide sulfur	168.06	10.79
sulfone type sulfur	169.45	13.72
inorganic sulfur	171.06	8.20

Fig.5 FTIR spectra peak fitting of MBC (1000—1800 cm-1)

Table 5 FTIR absorption peak parameters of MBC (1000—1800 cm-1)

Serial No.	Peak position / $c m^{- 1}$	Relative area/％	Attribution
1	1010.93	10.57	灰分
2	1036.28	9.59	灰分
3	1058.61	4.55	灰分
4	1098.27	10.99	酚、醇、醚、苯氧基、酯中C—O伸缩振动
5	1184.82	10.02	酚、醇、醚、苯氧基、酯中C—O伸缩振动
6	1265.14	7.05	酚、醇、醚、苯氧基、酯中C—O伸缩振动
7	1335.24	6.66	酚、醇、醚、苯氧基、酯中C—O伸缩振动
8	1383.41	3.96	$C H_{3}$ —对称弯曲振动
9	1419.54	3.48	$C H_{3}$ ， $C H_{2}$ —的不对称变形振动
10	1448.36	4.61	$C H_{3}$ ， $C H_{2}$ —的不对称变形振动
11	1488.44	4.79	芳香烃的CC骨架振动
12	1570.09	6.71	芳香烃的CC骨架振动
13	1608.64	9.72	芳香烃的CC骨架振动
14	1649.66	4.68	共轭的 CO 的伸缩振动
15	1706.90	2.62	羧酸的 CO 的伸缩振动

Table 5 FTIR absorption peak parameters of MBC (1000—1800 cm-1)

Serial No.	Peak position / $c m^{- 1}$	Relative area/％	Attribution
1	1010.93	10.57	灰分
2	1036.28	9.59	灰分
3	1058.61	4.55	灰分
4	1098.27	10.99	酚、醇、醚、苯氧基、酯中C—O伸缩振动
5	1184.82	10.02	酚、醇、醚、苯氧基、酯中C—O伸缩振动
6	1265.14	7.05	酚、醇、醚、苯氧基、酯中C—O伸缩振动
7	1335.24	6.66	酚、醇、醚、苯氧基、酯中C—O伸缩振动
8	1383.41	3.96	$C H_{3}$ —对称弯曲振动
9	1419.54	3.48	$C H_{3}$ ， $C H_{2}$ —的不对称变形振动
10	1448.36	4.61	$C H_{3}$ ， $C H_{2}$ —的不对称变形振动
11	1488.44	4.79	芳香烃的CC骨架振动
12	1570.09	6.71	芳香烃的CC骨架振动
13	1608.64	9.72	芳香烃的CC骨架振动
14	1649.66	4.68	共轭的 CO 的伸缩振动
15	1706.90	2.62	羧酸的 CO 的伸缩振动

Fig.6 Macromolecular structure model of MBC

Table 6 Structure parameters of MBC molecular structural mode

Molecular formula	Molecular weight	Element content/%				Aromaticity/%
Molecular formula	Molecular weight	C	H	O	N	Aromaticity/%
$C_{222} H_{168} O_{22} N_{2}$	3212	82.94	5.13	10.96	0.97	69.14

Table 6 Structure parameters of MBC molecular structural mode

Molecular formula	Molecular weight	Element content/%				Aromaticity/%
Molecular formula	Molecular weight	C	H	O	N	Aromaticity/%
$C_{222} H_{168} O_{22} N_{2}$	3212	82.94	5.13	10.96	0.97	69.14

Fig.7 Macromolecular structure model of SDC[25]

Table 7 Types and quantities of aromatic structural units of MBC and SDC structure

Type	Quantities of aromatic structural units
Type	SDC	MBC
	0	5
	9	5
	5	4
	1	1
	1	1

Fig.8 Experimental and calculated 13C NMR spectra of MBC

Fig.9 Energy-minimum conformation of MBC coal model

Fig.10 Experimental and calculated FTIR spectra of MBC model

Fig.11 Relationship between total potential energy and density of MBC model

Fig.12 Geometric configuration of MBC coal structure with a density of 1.37 g/cm3

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