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利用分子模拟技术对加拿大Athabasca油砂沥青超临界萃取分馏残渣组分的化学分子结构进行了研究 ,首先选用长度不同的桥链构建了其三维平均结构 ,然后采用分子力学 (MM)和分子动力学 (MD)方法得到能量最低也即最稳定的构象 .研究发现 ,即使分子的二维结构相同 ,其三维结构差别也很大 ,由此可见仅用二维模型来表征重质油大分子的结构和物理化学性质远远不够 .另外 ,分子模拟还可以预测沥青质残渣中最有可能存在的桥链长度 .Athabasca沥青残渣组分中长度为C5到C7的桥链存在的可能性最大 ,而C1和C2桥链则由于其总能量相对较高 ,存在的可能性较小
The chemical molecular structure of residue fraction was studied by supercritical fluid extraction and fractionation at Athabasca oil-tar bitumen in Canada using molecular modeling technique. Firstly, the three-dimensional average structure of the residue was constructed by using bridge of different length, and then using molecular mechanics (MM) and molecular dynamics (MD) method to obtain the lowest energy and the most stable conformation.It is found that even if the two-dimensional structure of the molecule is the same, the three-dimensional structure is also very different, thus it can be seen that only two-dimensional model is used to characterize the structure of the heavy oil macromolecule And physicochemical properties are not enough.In addition, the molecular simulation can predict the most likely asphaltene residue in the existing bridge length.Athabasca asphalt residue component length C5 to C7 bridge most likely, and C1 And C2 bridges are less likely to exist due to their relatively higher total energy