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Title: Insertion of liquid crystal molecules into hydrocarbon monolayers

Atomistic molecular dynamics simulations were carried out to investigate the molecular mechanisms of vertical surface alignment of liquid crystals. We study the insertion of nCB (4-Cyano-4{sup ′}-n-biphenyl) molecules with n = 0,…,6 into a bent-core liquid crystal monolayer that was recently found to provide good vertical alignment for liquid crystals. The results suggest a complex-free energy landscape for the liquid crystal within the layer. The preferred insertion direction of the nCB molecules (core or tail first) varies with n, which can be explained by entropic considerations. The role of the dipole moments was found to be negligible. As vertical alignment is the leading form of present day liquid crystal displays (LCD), these results will help guide improvement of the LCD technology, as well as lend insight into the more general problem of insertion of biological and other molecules into lipid and surfactant layers.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Physics, Kent State University, Kent, Ohio 44242 (United States)
  2. Department of Chemical Engineering, Case Western Reserve University, Cleveland, Ohio 44106 (United States)
  3. Liquid Crystal Institute, Kent State University, Kent, Ohio 44242-0001 (United States)
Publication Date:
OSTI Identifier:
22420007
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BIPHENYL; DIPOLE MOMENTS; FREE ENERGY; LAYERS; LIPIDS; LIQUID CRYSTALS; MOLECULAR DYNAMICS METHOD; MOLECULES; SIMULATION; SURFACES; SURFACTANTS