Modelling interactions between a PBB and fullerenes

Ngamta Thamwattana; Thien Tran-Duc; Duangkamon Baowan

doi:10.1007/s10910-012-0129-0

Modelling interactions between a PBB and fullerenes

Ngamta Thamwattana
, Thien Tran-Duc
, Duangkamon Baowan

University of Wollongong
NUS
Mahidol University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	1001-1022
Number of pages	22
Journal	Journal of Mathematical Chemistry
Volume	51
Issue number	3
DOIs	https://doi.org/10.1007/s10910-012-0129-0
Publication status	Published - Mar 2013
Externally published	Yes

Keywords

Fullerene
Pentabromobenzyl (PBB)
Separation
van der Waals interaction

Access to Document

10.1007/s10910-012-0129-0

Cite this

@article{1832f44af20547358fd48929debc20e1,

title = "Modelling interactions between a PBB and fullerenes",

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.",

keywords = "Fullerene, Pentabromobenzyl (PBB), Separation, van der Waals interaction",

author = "Ngamta Thamwattana and Thien Tran-Duc and Duangkamon Baowan",

year = "2013",

month = mar,

doi = "10.1007/s10910-012-0129-0",

language = "English",

volume = "51",

pages = "1001--1022",

journal = "Journal of Mathematical Chemistry",

issn = "0259-9791",

publisher = "Springer Netherlands",

number = "3",

}

TY - JOUR

T1 - Modelling interactions between a PBB and fullerenes

AU - Thamwattana, Ngamta

AU - Tran-Duc, Thien

AU - Baowan, Duangkamon

PY - 2013/3

Y1 - 2013/3

N2 - 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.

AB - 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.

KW - Fullerene

KW - Pentabromobenzyl (PBB)

KW - Separation

KW - van der Waals interaction

UR - https://www.scopus.com/pages/publications/84873713673

U2 - 10.1007/s10910-012-0129-0

DO - 10.1007/s10910-012-0129-0

M3 - Article

AN - SCOPUS:84873713673

SN - 0259-9791

VL - 51

SP - 1001

EP - 1022

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

IS - 3

ER -

Modelling interactions between a PBB and fullerenes

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this