不可溶沥青的分子模型构建:以四川省西北部广元天然沥青为例  

The chemical structure and the molecular model construction of insoluble bitumen:A case study of the Guangyuan bitumen, northwestern Sichuan Province

作　　者：梁天 石军 邹艳荣[1] LIANG Tian;SHI Jun;ZOU Yan-rong(State Key Laboratory of Organic Geochemistry,Guangzhou Institute of Geochemistry,Chinese Academy of Sciences,Guangzhou 510640,China;University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]中国科学院广州地球化学研究所有机地球化学国家重点实验室,广东广州510640 [2]中国科学院大学,北京100049

出　　处：《地球化学》2020年第6期683-689,共7页Geochimica

基　　金：中国科学院战略性先导科技专项(A类)(XDA14010102)。

摘　　要：以四川省西北部广元地区天然沥青为研究对象,对原始沥青抽提去除可溶有机质后开展了元素分析和固体核磁共振分析,得到基本参数。结果显示:富有机质的沥青质结构骨架以脂肪碳和芳香碳为主;脂肪碳以甲基、亚甲基为主;芳环簇规模较小,以小于三环的芳环簇为主。通过元素分析和NMR数据,得到了样品的平均分子式,拟合了沥青样品的平均分子结构图。在此过程中,不断进行分子模拟对比,使得模拟图谱接近实验图谱,增强了平均分子结构的可信度,建立了沥青质分子模型的构建方法。This study examined bitumen collected from the Guangyuan area of northwest Sichuan.A bitumen sample was extracted to remove soluble organic matter and the chemical parameters of it were then obtained,using elemental and solid-state nuclear magnetic resonance(NMR)analysis.The bitumen sample is mainly composed of aliphatic carbon and aromatic carbon.The aliphatic carbon consists mainly of methyl and methylene groups.The aromatic ring clusters are small,and the aromatic groups are mainly composed of clusters smaller than a tricyclic ring.The average molecular formula of the sample was detected through elemental and solid NMR analysis.The average molecular structure of the insoluble bitumen was modeled.During the process of establishing the average molecular structure,the simulated molecule was modified constantly,so that the simulation spectrogram of the molecule is closer to the experimental spectrogram of the bitumen sample.The reliability of the average molecular structure is thereby enhanced.A method for constructing the bitumen molecular model is also established.

关 键 词：固体核磁共振 沥青 分子结构 四川省 

分 类 号：P593[天文地球—地球化学]