Molecular dynamics study of the fullerene-cholesterol mixture cluster

Raczynski, P.; Dawid, A.; Gburski, Z.

Artykuł - szczegóły

Tytuł artykułu

Molecular dynamics study of the fullerene-cholesterol mixture cluster

Autorzy

Raczynski P. , Dawid A. , Gburski Z.

Wybrane pełne teksty z tego czasopisma

Identyfikatory

Warianty tytułu

Konferencja

E-MRS 2004 Fall Meeting Warsaw, Poland , 6-10 September,2004

Języki publikacji

Abstrakty

Molecular dynamics MD) studies are presented for clusters composed of fullerene and cholesterol molecules. Several quantities of fullerene and cholesterol as a function of temperature have been dynamically investigated. The mean square displacement, diffusion coefficient, angular and linear velocity autocorrelation functions of both fullerene and cholesterol have been calculated. It has been shown the existence of both a solid and liquid phases of the cholesterol layer surrounding the fullerene "core". The translational diffusion of cholesterol molecules in the liqud phase significantly increase as the temperature rises. Moreover, the plastic phase of the fullerene "core" has been detected.

Słowa kluczowe

fullerene cholesterol cluster molecular dynamics simulation

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2005

Tom

Vol. 23, No. 2

Strony

441--446

Opis fizyczny

Bibliogr. 10 poz.

Twórcy

autor

Raczynski P.

Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

autor

Dawid A.

Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

autor

Gburski Z.

Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

Bibliografia

[1] DAWID A., GBURSKI Z., Phys. Rev. A, 68 (2003), 065202.
[2] FRENKEL D., SMIT B., Understanding Molecular Simulation, Academic Press, New York, 2002.
[3] VINCZE A., JEDLOVSZKY P., HORVAI G., Anal. Sciences, 17 (2001), 317.
[4] DAURA X., MARK A.E., VAN GUNSTEREN W.F., J. Comp. Chem., 19 (1998), 535.
[5] ALLEN M.P., TILDESLEY D.J., Computer Simulation of Liquids, Oxford University Press, 1989.
[6] RAPAPORT D.C., The Art of Molecular Dynamics Simulation, Cambridge University Press, Cambridge, 1995.
[7] GIRIFALCO L.A., J. Phys. Chem., 95 (1992), 5370.
[8] ABRAMO M.C., CACAMO C., J. Chem. Phys., 106 (1997), 6475.
[9] HANSEN J.P., MCDONALD I.R., Theory of Simple Liquids, Academic Press, London, 1986.
[10] DAWID A., GBURSKI Z., Phys. Rev. A, 56 (1997), 3294.

Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BPW7-0002-0040