Odd-even effects in the homologous series of alkyl-cyanobiphenyl liquid crystals: A molecular dynamic study


Capar M. I. , Cebe E.

JOURNAL OF COMPUTATIONAL CHEMISTRY, vol.28, no.13, pp.2140-2146, 2007 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 13
  • Publication Date: 2007
  • Doi Number: 10.1002/jcc.20704
  • Title of Journal : JOURNAL OF COMPUTATIONAL CHEMISTRY
  • Page Numbers: pp.2140-2146

Abstract

For the first five members of the homologous series of 4-n-alkyl-4'-cyanobiphenyls in the nematic and isotropic phases, molecular dynamics (MD) simulations were performed by using a united atom model. An odd-even effect was seen to be found in the molecular length, width, biaxiality, and inertia tensor anisotropy with the length of alkyl chain. The distributions of the molecular length, width, and inertia tensor anisotropy were presented. The orientational distributions of the last C-C bonds in the alkyl chain were also evaluated for nematic and isotropic phases. (c) 2007 Wiley Periodicals, Inc.