| 神东2-2煤镜质组大分子结构模型13C-NMR谱的构建与修正 |
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| 引用本文： | 贾建波,曾凡桂,孙蓓蕾.神东2-2煤镜质组大分子结构模型13C-NMR谱的构建与修正[J].燃料化学学报,2011,39(9):652-657. |
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| 作者姓名： | 贾建波 曾凡桂 孙蓓蕾 |
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| 作者单位： | 1.Material Science and Engineering School, Henan Polytechnic University, Jiaozuo 454000, China,;
2.Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, ;
Taiyuan University of Technology, Department of Earth Science &Engineering, Taiyuan 030024, China |
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| 基金项目： | 国家自然科学基金（40772097, 41072116， 40572094, 90410018）； 山西省高等学校优秀青年学术带头人计划 |
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| 摘 要： | 利用浮沉离心法得到了神东原煤的镜质组（SDV），并对其进行了固体13C-CP/MAS NMR测试和元素分析。由13C-NMR实验得到了SDV中碳原子的结构分布特征和12种结构参数。结果表明，在SDV的结构中芳香碳原子的存在形式主要是缩合程度为2的萘，其余则是以苯环和含杂原子的芳香环。利用结构参数和元素分析的结果构建了SDV的大分子结构模型, 并运用13C-NMR预测软件ACD/CNMR predictor计算了SDV大分子结构模型的13C 化学位移。根据计算结果对SDV的大分子结构模型进行了修正，获得了能和实验谱图吻合较好的大分子结构模型。
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| 关 键 词： | style="font-size: 9pt line-height: 镜质组" target="_blank">150%">镜质组 13C-NMR 神东2-２煤 化学位移 大分子结构模型 |
| 收稿时间： | 2010-10-11 |
Construction and modification of macromolecular structure model for vitrinite from Shendong 2-2 coal |
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| JIA Jian-bo,ZENG Fan-gui,SUN Bei-lei.Construction and modification of macromolecular structure model for vitrinite from Shendong 2-2 coal[J].Journal of Fuel Chemistry and Technology,2011,39(9):652-657. |
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| Authors: | JIA Jian-bo ZENG Fan-gui SUN Bei-lei |
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| Abstract: | Sink-float centrifugation was used to get the vitrinite (SDV) from Shendong raw coal. The SDV was studied by 13C-CP/MAS NMR to reveal the structure characteristics of carbon atom and 12 structure parameters. The results indicate that naphthalene with condensation degrees of 2 is the main form of aromatic carbon in SDV. Benzene ring and aromatic ring with heteroatom is another existing form. Based on structure parameters and elemental analysis, macromolecular structure model of SDV is constructed. 13C chemical shift of SDV macromolecular structure is calculated by commercial software of ACD/CNMR predictor. According to the calculation results, macromolecular structure model of SDV is corrected, and finally the calculated chemical shift diagram of model can tally well with the experimental result. |
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| Keywords: | 5pt vitrinite" target="_blank">line-height: 150%">vitrinite 13C-NMR Shendong 2-2 coal chemical shift macromolecular structure model |
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