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

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.