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.
Orientational order of solutes in liquid crystals: The effect of distributed electric quadrupoles, / J. S. J. Lee; R. Berardi; C. Zannoni; E. E. Burnell;. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 454:(2008), pp. 56-60. [10.1016/j.cplett.2008.01.071]
Orientational order of solutes in liquid crystals: The effect of distributed electric quadrupoles,
BERARDI, ROBERTO;ZANNONI, CLAUDIO;
2008
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
