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

Capar M. I. , CEBE E. , Zakharov A. V.

CHEMICAL PHYSICS LETTERS, vol.514, pp.124-127, 2011 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 514
  • Publication Date: 2011
  • Doi Number: 10.1016/j.cplett.2011.08.037
  • Page Numbers: pp.124-127


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.