Modelling interactions between a PBB and fullerenes



Publication Details

Thamwattana, N., Tran-Duc, T. & Baowan, D. (2013). Modelling interactions between a PBB and fullerenes. Journal of Mathematical Chemistry, 51 (3), 1001-1022.


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.

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