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.
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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.
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A molecular dynamics study of the monolayer Ar atomic film adsorbed on the outer surface of single - walled (10,10) carbon nanotube has been undertaken and the vibrational spectra of this system have been determined. It was found that vibrations of the atoms in the argon film considerably influence the low - frequency vibrational dynamics of the nanotube.
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The dynamical properties of fullerene clusters, confined between graphite walls, have been investigated by molecular dynamics ( MD) simulation. The fullerene molecules form two monolayers parallel to the graphite walls. The monolayers are quite stable, the migration of fullerene molecules between monolayers has not been observed. The polarizability anisotropy correlation function has been calculated for several separation distances d between the graphite walls. Both the solid and liquid phases of the confined fullerene layers have been detected, depending on the separation distance and the temperature.
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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.
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