【摘要】 以塔河沥青质作为研究对象,对沥青质的超分子体系进行了初步探索。采用动态光散射方法证明了沥青质可以在甲苯溶液中形成超分子结构,基于对沥青质分子结构的认识,利用分子模拟技术研究了形成沥青质超分子结构的分子间作用力,重点考察了氢键、酸碱作用、π-π相互作用以及沥青质分子和金属卟啉化合物之间的配位作用。在这几种分子间作用力中,沥青质分子间的π-π相互作用的能量最大,并随沥青质分子聚集数的增多而增大,是使沥青质形成超分子的最主要推动力。此外,采用甲基化改性方法去掉沥青质分子上的活泼氢,破坏沥青质分子间的氢键及酸碱作用,然后比较其聚集体与沥青质聚集体的差异;结果表明,前者的尺寸要明显小于后者的尺寸,说明通过活泼H而形成的分子间氢键以及酸碱作用与沥青质超分子的尺寸关系最为密切。更多还原

【Abstract】 Tentative researches was carried out on the supermolecules in Tahe asphaltene.It is clear by dynamic light scattering that there existed supermolecules in asphaltene-methylbenzene solution.Further,combined with the knowledge of ashpaltene molecular structures,the intermolecular forces,which were the course of forming supramolecular structures were carefully studied via the molecular simulation,including the hydrogen bonding,acid-base interaction,π-πinteraction and coordination between the metalloporphyrin compounds and asphaltene.Results showed that among all the intermolecular forces,the energy ofπ-πinteraction overwhelmed,which increased with the increase of aggregation number of asphaltene molecules in supermolecule,and was believed to be the main driving force for the asphaltene supermolecule.In addition,by methylation modification the reactive hydrogen was removed,and then the hydrogen bonding and acid-base interaction were destroyed,from which it’s found that the aggregate size was much less than that of asphaltene before methylation modification,implying that hydrogen bonding and acid-base interaction correlated more closely with the size of asphaltene supermolecules.更多还原