Ngamta ThamwattanaThien Tran-DucDuangkamon BaowanUniversity of WollongongNational University of SingaporeMahidol University2018-10-192018-10-192013-01-01Journal of Mathematical Chemistry. Vol.51, No.3 (2013), 1001-1022025997912-s2.0-84873713673https://repository.li.mahidol.ac.th/handle/123456789/31564Fullerenes 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.Mahidol UniversityChemistryMathematicsArticleSCOPUS10.1007/s10910-012-0129-0