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

• Autorzy: Raczyński P. , Pałucha S. , Brol P. , Gburski Z.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

fullerene; hypoxanthine-3-N-oxide; cluster; molecular dynamics

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2005
• Tom: Vol. 23, No. 3
• Strony: 591--598
• Opis fizyczny: Bibliogr. 8 poz., rys., tab.

Twórcy

autor

Raczyński P.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

autor

Pałucha S.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

autor

Brol P.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

autor

Gburski Z.

• Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice, Poland

Bibliografia

• [1] DRESSELHAUS M.S., DRESSELHAUS G., EKLUND P.C., Science of Fullerenes and Carbon Nanotubes, Academic Press, New York, 2000.
• [2] DAWID A., GBURSKI Z., J. Phys.: Cond. Matter, 15 (2003), 2399.
• [3] ALLEN M.P., TILDESLEY D.J., Computer Simulation of Liquids, Oxford University Press, Oxford, 1989.
• [4] MURARY R., Harper’s Biochemistry, McGraw-Hill, Maidenhead, Berkshire, 2003.
• [5] BROWN G.E., ADRIAN J.C., PATTON T. Jr., CHIVERS D.P., Can. J. Zool., 79 (2001), 2239.
• [6] DAWID A., GBURSKI Z., Phys. Rev. A, 68 (2003), 065202.
• [7] RAPAPORT D.C., The Art of Molecular Dynamics Simulation, Cambridge University Press, Cambridge, 1995.
• [8] BARNER A.J.S, ORVILLE-THOMAS W.J., YARWOOD J., Molecular Liquids, Reider, Dordecht, 1984.