CAJ | 학술논문

对从煤液化残渣中萃取出的沥青类物质进行了固体13 C-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13 C-NMR 预测软件 ACD/ CNMR Predictor 计算了煤精制沥青大分子结构模型的13 C 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。
대종매액화잔사중췌취출적력청류물질진행료고체13 C-CP/ MAS NMR 분석、원소분석、홍외광보분석(FT-IR)화광전자능보(XPS)분석,득도매액화력청적방향결구단원신식급상관결구삼수신식。결과표명,매액화력청방향교탄여주탄지비위0.115,방향탄원자적존재형식이분결구위주；지방결구다이갑기화배상아갑기형식존재；양주요이탄기、지기적형식존재；담주요이필각적형식존재。이용결구삼수화분석표정결과구건료매액화력청적대분자결구모형,병운용13 C-NMR 예측연건 ACD/ CNMR Predictor 계산료매정제력청대분자결구모형적13 C 화학위이。근거계산결과대대분자결구모형진행료수정,획득료여실험보도문합교호적대분자결구모형。
The asphaltene extracted from coal liquefaction residue was studied by 13 C-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 themain 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 isconstructed. 13 C 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 calculatedchemical shift diagram of model can tally well with the experimental result.