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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.