Molecular simulation of hierarchical structures in bent-core nematic liquid crystals

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Jul;84(1 Pt 1):010702. doi: 10.1103/PhysRevE.84.010702. Epub 2011 Jul 21.

Abstract

The structure of nematic liquid crystals formed by bent-core mesogens (BCMs) is studied in the context of Monte Carlo simulations of a simple molecular model that captures the symmetry, shape, and flexibility of achiral BCMs. The results indicate the formation of (i) clusters exhibiting local smectic order, orthogonal or tilted, with strong in-layer polar correlations and antiferroelectric juxtaposition of successive layers and (ii) large homochiral domains through the helical arrangement of the tilted smectic clusters, while the orthogonal clusters produce achiral (untwisted) nematic states.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Liquid Crystals
  • Magnetic Resonance Spectroscopy / methods
  • Models, Molecular
  • Models, Statistical
  • Molecular Conformation
  • Monte Carlo Method
  • Physics / methods*
  • Scattering, Radiation
  • Temperature
  • X-Ray Diffraction
  • X-Rays