煤液化沥青分析表征及结构模型

蔺华林; 李克健; 章序文; 王洪学; 程时富

煤液化沥青分析表征及结构模型

中国神华煤制油化工有限公司上海研究院, 上海 201108

基金项目: 煤炭直接液化国家工程实验室资助（MZY-16）。

详细信息

通讯作者:
蔺华林（1978-），女，山西洪洞人，博士，高级工程师。Tel：021-64340708，E-mail：linhualin@csclc.com。

中图分类号: TQ529.1
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出版历程
- 收稿日期: 2014-01-15
- 修回日期: 2014-04-15
- 刊出日期: 2014-07-30

Analysis and structural model of coal liquefaction asphaltene

China Shenhua Coal to Liquid and Chemical Shanghai Research Institute, Shanghai 201108, China

摘要

摘要: 对从煤液化残渣中萃取出的沥青类物质进行了固体 ¹³C-CP/MAS NMR分析、元素分析、红外光谱分析（FT-IR）和光电子能谱（XPS）分析，得到煤液化沥青的芳香结构单元信息及相关结构参数信息。结果表明，煤液化沥青芳香桥碳与周碳之比为0.115，芳香碳原子的存在形式以苯结构为主；脂肪结构多以甲基和环状亚甲基形式存在；氧主要以羰基、酯基的形式存在；氮主要以吡咯的形式存在。利用结构参数和分析表征结果构建了煤液化沥青的大分子结构模型，并运用 ¹³C-NMR预测软件ACD/CNMR Predictor计算了煤精制沥青大分子结构模型的 ¹³C化学位移。根据计算结果对大分子结构模型进行了修正，获得了与实验谱图吻合较好的大分子结构模型。
- 煤液化沥青 /
- ¹³C-NMR /
- 结构模型 /
- 煤液化残渣
Abstract: The asphaltene extracted from coal liquefaction residue was studied by ¹³C-CP/MAS NMR, elemental analysis, FT-IR and XPS to reveal its aromatic unit structure and relative structural parameters. The results show that the ratio of bridged carbon to the surrounding carbon of asphaltene is 0.115. Benzene is the main form of aromatic carbon, and aliphatic structure exists mainly in the forms of alkanes and cyclic-methylene. Oxygen atoms present as carboxyl and ester group and nitrogen atom exits in the form of pyrrole. Based on structural parameters and analytic characterization, macromolecular structure model of refined asphaltene is constructed. ¹³C chemical shift of refined asphaltene is calculated by ACD/CNMR predictor. According to the calculation results, macromolecular structure model of refined asphaltene is corrected, and finally the calculated chemical shift diagram of model can tally well with the experimental result.
- coal liquefaction asphaltene /
- ¹³C-NMR /
- structural model /
- coal liquefaction residue

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