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chicago.html
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<!doctype html public "-//w3c//dtd html 4.0 transitional//en">
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<meta name="GENERATOR" content="Mozilla/4.7 [en] (X11; I; OSF1 V5.0 alpha) [Netscape]">
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Recently, a new class of smectic liquid crystal (LC) phases (SmCP phases)
characterized by the spontaneous formation of macroscopic chiral domains
from achiral molecules has been discovered. The molecules comprising these
phases have `bow' or `banana' shaped cores. We have carried out Monte Carlo
(MC) simulations of an idealized model in which bent-core mesogens are
represented as hard spherocylinder dimers. This hard core model is an ideal
system for investigating the phase behavior of such LC systems, as the
polar ordering exhibited by these materials is thought to result from excluded
volume interactions. We present the phase diagram as a function of density
and dimer opening angle . The model exhibits crystal, columnar, polar and
nonpolar smectic, nematic and isotropic phases. An instability of the nematic
phase with respect to the smectic is observed with decreasing opening angle.
We have also carried out MC simulations of mixtures of rod-like molecules
(hard spherocylinders with length/breadth ratio L<sub>rod</sub>/D = 5)
and bow-shaped molecules ( L<sub>ban</sub>/D = 5 or 2.5) to probe
the molecular scale organization and phase behavior of rod/banana mixtures.
We find that a low concentration (~3%) of L<sub>ban</sub>/D = 5 dimers
induces anticlinic ordering in an untilted smectic phase for opening angle
greater than ~ 100<sup>o</sup>. For L<sub>ban</sub>/D = 2.5, no tilted
phases are found. However with decreasing opening angle we observe a sharp
transition from intralamellar nanophase segregation (bow shaped molecules
segregated within smectc layers) to interlamellar nanophase segregation
(bow shaped molecules concentrated between smectic layers) near 130<sup>o</sup>.
These results are in qualitative agreement with the available experimental
and simulation results.
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