Molecular Dynamics Simulation Study of the Liquid Crystal Phase in a Small Mesogene Cluster (5CB)22
The molecular dynamics (MD) technique was used to investigate the nano droplet composed of twenty mesogene molecules 4-cyano-4-n-pentylbiphenyl (5CB). The 5CB molecules were treated as rigid bodies, the intermolecular interaction was taken to be the full site-site pairwise additive Lennard-Jones (LJ) potential plus a Coulomb interaction. The radial distribution functions in the temperature range from 150 to 400 K, were calculated as well as the linear and angular velocity autocorrelation functions. In addition the total dipole moment autocorrelation function and dielectric loss of (5CB)22 mesogene cluster were calculated and the liquid crystal ordering in the nanoscale system was studied up to its vaporization temperature.
Witold Łojkowski and John R. Blizzard
W. Gwizdała et al., "Molecular Dynamics Simulation Study of the Liquid Crystal Phase in a Small Mesogene Cluster (5CB)22", Solid State Phenomena, Vol. 140, pp. 89-96, 2008