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A Monte Carlo study of the mesophases formed by polar bent-shaped molecules.

Orlandi S, Berardi R, Steltzer J, Zannoni C

Dipartimento di Chimica Fisica e Inorganica, and INSTM, Università di Bologna, Viale Risorgimento 4, 40136 Bologna, Italy.

Liquid crystal phases formed by bent-shaped (or "banana") molecules are currently of great interest. Here we investigate by Monte Carlo computer simulations the phases formed by rigid banana molecules modeled combining three Gay-Berne sites and containing either one central or two lateral and transversal dipoles. We show that changing the dipole position and orientation has a profound effect on the mesophase stability and molecular organization. In particular, we find a uniaxial nematic phase only for off-center dipolar models and tilted phases only for the one with terminal dipoles.

Published 7 April 2006 in J Chem Phys, 124(12): 124907.
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