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3 Materials Science Poland

3 2005

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Simulations of molecular dynamics of cyanoadamantane multilayers between graphite substrates

Brol P., Pałucha S., Skrzypek M., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

483--490

Constant temperature molecular dynamic (MD) simulations have been carried out to investigate structural and dynamical properties of the multilayer of cyanoadamantanes (C10H15CN) located between the graphite substrates. The velocity autocorrelation function and the second range order parameter, for several numbers of layers and temperatures ranging from 100 to 900 K have been calculated. As the number of cyanoadamantane layers increases, the chain structure of cyanoadamantanes is gradually shown up - the consequence of increasing importance of Coulomb interaction of dipolar cyanoadamantane molecules confined between graphite planes.

Molecular dynamics of hypoxanthine-3-N-oxide near fullerene "sphere" - a computer simulation

Raczyński P., Pałucha S., Brol P., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 3

591--598

A computer simulation (MD method) study is presented for a nanosystem composed of a limited number (n = 15, 25, 35) of hypoxanthine-3-N-oxide (H3NO) molecules surrounding a single fullerene molecule. The calculations were performed for several temperatures and densities (solid and fluid phases of hypoxanthine-3-N-oxide thin layers). The mean square displacement, diffusion coefficient, linear and angular velocity autocorrelation functions and their Fourier transforms have been obtained for H3NO.

Computer simulation study of solid C-60 doped by hydrogen cyanide molecules

Pałucha S., Brol P., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

491--499

Using the spherically averaged Girifalco potential model of interacting C-60 fullerenes, the relaxation processes of hydrogen cyanide molecules embedded in a fullerene host has been simulated by the molecular dynamics method. The dynamics of molecules in the system has been studied by inspecting the calculated dipolar absorption spectrum and Arrheniu-like plot. Moreover, the translational and rotational correlation functions of HCN in fullerene environments have been calculated. Comparison with the bulk HCN systems at several temperatures was made.