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Orientational order of near D-3h solutes in nematic liquid crystals. II. Description via Gay-Berne model with embedded quadrupoles

TitleOrientational order of near D-3h solutes in nematic liquid crystals. II. Description via Gay-Berne model with embedded quadrupoles
Publication TypeJournal Article
Year of Publication2009
AuthorsSokolovskii, RO, Burnell, EE
JournalJournal of Chemical Physics
Volume130
Pagination6
Date PublishedApr
Type of ArticleArticle
ISBN Number0021-9606
KeywordsCOMPOUNDS, deuterium, dissolving, ELECTRIC-DIPOLE INTERACTIONS, LIQUID MIXTURES, liquid theory, METHODS, Monte Carlo, MONTE-CARLO SIMULATIONS, nematic liquid crystals, nuclear magnetic resonance, ORGANIC, POTENTIALS, SHAPE, SOLVENTS
Abstract

We perform Monte Carlo simulations of a mixture of soft ellipsoids with embedded quadrupoles as a model of various chloro- and methyl-substituted benzenes dissolved in nematic liquid crystals. We find that oblate Gay-Berne ellipsoids with multiple embedded quadrupoles qualitatively reproduce the trend in the order parameter asymmetry experimentally observed in NMR spectra. The trend is opposite to what is expected on the basis of the interaction of the solute’s quadrupole with the solvent’s average electric field gradient "felt" by dissolved dihydrogen molecules. We identify the specific minimum of the solute-solvent interaction energy landscape that may produce the unexpected sign of the order parameter asymmetry that is seen in the experiment and the simulation.

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