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Modelling interactions between a PBB and fullerenes

Journal Article


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.

UOW Authors


  •   Thamwattana, Natalie
  •   Tran-Duc, Thien (external author)
  •   Baowan, Duangkamon (external author)

Publication Date


  • 2013

Citation


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

Scopus Eid


  • 2-s2.0-84873713673

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/2564

Has Global Citation Frequency


Number Of Pages


  • 21

Start Page


  • 1001

End Page


  • 1022

Volume


  • 51

Issue


  • 3

Place Of Publication


  • Netherlands

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.

UOW Authors


  •   Thamwattana, Natalie
  •   Tran-Duc, Thien (external author)
  •   Baowan, Duangkamon (external author)

Publication Date


  • 2013

Citation


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

Scopus Eid


  • 2-s2.0-84873713673

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/2564

Has Global Citation Frequency


Number Of Pages


  • 21

Start Page


  • 1001

End Page


  • 1022

Volume


  • 51

Issue


  • 3

Place Of Publication


  • Netherlands