Modelling interactions between a PBB and fullerenes

被引：0
|
作者：
Ngamta Thamwattana
Thien Tran-Duc
Duangkamon Baowan
机构：
[1] University of Wollongong,School of Mathematics and Applied Statistics
[2] National University of Singapore,Department of Mechanical Engineering, Faculty of Engineering
[3] Mahidol University,Department of Mathematics, Faculty of Science
来源：
Journal of Mathematical Chemistry | 2013年 / 51卷
关键词：
Fullerene; Pentabromobenzyl (PBB); Separation; van der Waals interaction;
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摘要：
Fullerenes have many uses including in medical and electronic nanodevices. High pressure liquid chromatography (HPLC) columns are generally used to extract a certain structure of fullerne from a mixture of them. In this paper, we investigate the interactions between various types of fullerenes and a station phase in HPLC known as pentabromobenzyl (PBB). The Lennard-Jones potential and a continuum approach are employed to determine the van der Waals energy of these interactions within the HPLC columns. The equilibrium configurations for any given distance between a fullerene and the centre of a PBB are obtained. Results of this study may assist the design of a chromatography column for fullerene separation.
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页码：1001 / 1022
页数：21
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