Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

被引：8
作者：
Ren W. [1 ]
Chen H. [1 ]
Yang C. [1 ]
Shan H. [1 ]
机构：
[1] State Key Laboratory of Heavy Oil Processing, China University of Petroleum
来源：
Frontiers of Chemical Engineering in China | 2010年 / 4卷 / 3期
关键词：
Heavy oil; Molecular dynamic simulation; Molecular size; Radius of gyration;
D O I：
10.1007/s11705-009-0281-7
中图分类号：
学科分类号：
摘要：
Two kinds of heavy oils were fractionated into eight fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure properties. According to the elemental analysis, molecular weight and 1H-NMR data, average molecular structures of polycyclic aromatic and heavy resin were constructed with improved Brown-Ladner (B-L) method and several corrections. And then, the most stable conformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by molecular dynamic simulation, and the molecular size was gotten via the radius of gyration analysis. The results showed that the radius of gyration of polycyclic aromatic and heavy resin was 0.55-0.70 nm in vacuum and 0.60-0.90 nm in toluene solution. With molecular weight increasing, the molecular size in vacuum and toluene solution also increased. Due to the swelling behavior of solvent, the alkyl side chains of heavy oil molecule in solution were more stretched. Thus, the molecular size in toluene solution was larger than that in vacuum. © 2010 Higher Education Press and Springer Berlin Heidelberg.
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收藏
页码：250 / 256
页数：6
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