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2 Materials Science Poland

2 2005

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Molecular dynamics study of the fullerene-cholesterol mixture cluster

Raczynski P., Dawid A., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

441--446

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.

Molecular dynamics of cholesterol in a thin film surrounding a carbon nanotube

Raczynski P., Dawid A., Sokół M., Grubski Z.

Materials Science Poland

2005

Vol. 23, No. 2

429--439

Molecular dynamics ( MD) simulations of the system composed of a single walled carbon nanotube (SWNT) surrounded by a thin film of: a) cholesterol - water mixture and b) pure cholesterol have been carried out. The translational and rotational correlation functions and their Fourier transforms of both cholesterol and water molecules have been calculated for several temperatures and concentrations. The interpretation of translational and rotational dynamics of both cholesterol and water molecules in the specific environment is presented.