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|Title:||Modelling interactions between a PBB and fullerenes|
University of Wollongong
National University of Singapore
|Citation:||Journal of Mathematical Chemistry. Vol.51, No.3 (2013), 1001-1022|
|Abstract:||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. © 2012 Springer Science+Business Media New York.|
|Appears in Collections:||Scopus 2011-2015|
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