Publication: Modelling interactions between a PBB and fullerenes
Issued Date
2013-01-01
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02599791
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2-s2.0-84873713673
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Mathematical Chemistry. Vol.51, No.3 (2013), 1001-1022
Suggested Citation
Ngamta Thamwattana, Thien Tran-Duc, Duangkamon Baowan Modelling interactions between a PBB and fullerenes. Journal of Mathematical Chemistry. Vol.51, No.3 (2013), 1001-1022. doi:10.1007/s10910-012-0129-0 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/31564
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Title
Modelling interactions between a PBB and fullerenes
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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.