Chemical Physics Letters, Vol.454, No.1-3, 56-60, 2008
Orientational order of solutes in liquid crystals: The effect of distributed electric quadrupoles
We perform Monte Carlo simulations of a mixture of soft ellipsoids with embedded quadrupoles as a model of various small molecules dissolved in nematic liquid crystals. We find that Gay-Berne ellipsoids with distributed embedded quadrupoles qualitatively reproduce the trend in the order parameters observed experimentally in NMR spectra. In contrast, ellipsoids with a single embedded quadrupole cannot reproduce the negative order parameter of acetylene in EBBA. (c) 2008 Elsevier B.V. All rights reserved.