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Molecular dynamics simulation study of the liquid crystal phase in small mesogene cluster (9CB)20

Dawid A., Gburski Z.

Materials Science Poland

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2012

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Vol. 30, No. 3

212--216

EN

Using the molecular dynamics (MD) technique, we have investigated a nano droplet composed of twenty mesogene molecules 4-n-alkyl-4-cyanobiphenyl (9CB). The geometry of the 9CB molecule was calculated with the DFT method. We treat 9CB molecules as rigid bodies, the intermolecular interaction is taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential. We calculated the radial and orientational distribution functions in the temperature range of 100 to 350 K, as well as the linear and angular velocity autocorrelation functions and their Fourier transforms. We observed liquid crystal ordering in the studied nanoscale system, up to its vaporization temperature.

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Dynamics of endohedral fullerene k+@c60 inside single walled carbon nanotube: md simulation

Dawid A., Górny K.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

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2009

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Vol. 13, No 1-2

83-91

EN

K+@C60 endohedral fullerenes inside armchair, zigzag and chiral nanotubes were simulated using the MD technique. The structure of the endohedral fullerene sample was estimated by calculating the radial distribution function. The angular and translational velocity autocorrelation functions and their Fourier transforms were also calculated. The frequency dependence of potassium ion vibrations in different nanotubes at room temperature was observed and discussed. A dependenci between the angular motion of endo-fullerenes and the nanotube chirality was found.

3

Molecular dynamics study of the fullerene-cholesterol mixture cluster

Raczynski P., Dawid A., Gburski Z.

Materials Science Poland

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2005

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Vol. 23, No. 2

441--446

EN

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.

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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

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2005

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Vol. 23, No. 2

429--439

EN

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.

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Interaction-induced depolarized light scattering spectra of exohedral complexes of Ne and Ar with fullerenes and nanotubes

Dendzik Z., Kosmider M., Dawid A., Kaczor K., Gburski Z.

Materials Science Poland

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2005

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Vol. 23, No. 2

457--466

EN

Recently, Dawid and Gburski (Phys. Rev. A, 68 ( 2003), 065202) have studied the molecular dynamics of a system consisting of a C-60 molecule surrounded by a monolayer argon film and determined the interaction induced polarizability correlation function and the depolarized light scattering spectra of this system. In the present work a number of exohedral complexes of Ar and Ne forming an ultrathin monolayer film physisorbed on a fullerene or nanotube surface have been studied.

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Dynamical properties of C-60(H2O)(50) mixture cluster. Molecular dynamics simulation

Dawid A., Sokol M., Gburski Z.

Materials Science Poland

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2005

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Vol. 23, No. 2

421--427

EN

A small cluster composed of fifty water molecules evenly spread out over the surface of fullerene (C-60) has been studied by the MD simulation. The radial distribution function and velocity autocorrelation functions ( linear and angular) of water molecules have been calculated. Both the solid and liquid phases of a water layer surrounding the fullerene molecule have been investigated. The simulation suggests that a plastic phase ( active rotations and frozen translations of water molecules) of such a specific, ultrathin water layer develops at a low temperature, T < 22 K.