Dynamic phenomena and viscous properties in a liquid crystal: A theoretical treatment and molecular dynamic simulations

The molecular dynamics (MD) simulations, based on a realistic atom-atom interaction potentials were performed on 4-heptyloxy-4'-cyanobiphenyl (7OCB) and 4-hexyloxy-benzylidene-4'-amino-benzonitrile (HBAB) in nematic phase. The set of the order parameters (OPs) S-2L (L = 1,2, 3), rotational self-diffusion (RSD) coefficient D-perpendicular to, rotational gamma(i) (i = 1,2) and Leslie alpha(i)(i = 1,...,6) viscosity coefficients, the set of the orientational correlation times tau(i)(j0)(i = 1,2; j = 0,1) for 7OCB and HBAB in the nematic phase are calculated. Reasonable agreement between the calculated and the experimentally obtained data on S-2, tau(1)(00), and gamma(1) has been obtained. (C) 2011 Elsevier B. V. All rights reserved.