Molecular dynamics simulation study of the liquid crystal phase in small mesogene cluster (9CB)20

摘要

Using the molecular dynamics (MD) technique, we have investigated a nano droplet composed of twenty mesogene molecules 4-n-alkyl-4-cyanobiphenyl (9CB). The geometry of the 9CB molecule was calculated with the DFT method. We treat 9CB molecules as rigid bodies, the intermolecular interaction is taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential. We calculated the radial and orientational distribution functions in the temperature range of 100 to 350 K, as well as the linear and angular velocity autocorrelation functions and their Fourier transforms. We observed liquid crystal ordering in the studied nanoscale system, up to its vaporization temperature.