Molecular dynamics and dielectric loss in 4-cyano-4- n-pentylbiphenyl (5CB) mesogene film surrounding carbon nanotube – Computer simulation

Abstract

The ultrathin film of mesogenous molecules 5CB surrounding a carbon nanotube has been investigated by molecular dynamics (MD) technique. The dynamical observables of 4-cyano-4- n-pentylbiphenyl (5CB) were calculated for several temperatures: the mean square displacement, diffusion coefficient, translational, angular velocity autocorrelation function, etc. We have also calculated the total dipole moment, autocorrelation function and dielectric loss of 5CB mesogene layer. The comparison with the dielectric relaxation of pure 5CB cluster (without nanotube) is presented and discussed.