Phase behavior of bent-core molecules
Recently, a new class of smectic liquid crystal phases characterized by the spontaneous formation of macroscopic chiral domains from achiral bent-core molecules has been discovered. We have carried out Monte Carlo simulations of a minimal hard spherocylinder dimer model to investigate the role of ex...
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Published in | Physical review. E, Statistical, nonlinear, and soft matter physics Vol. 67; no. 1 Pt 1; p. 011703 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
United States
01.01.2003
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Online Access | Get more information |
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Summary: | Recently, a new class of smectic liquid crystal phases characterized by the spontaneous formation of macroscopic chiral domains from achiral bent-core molecules has been discovered. We have carried out Monte Carlo simulations of a minimal hard spherocylinder dimer model to investigate the role of excluded volume interactions in determining the phase behavior of bent-core materials and to probe the molecular origins of polar and chiral symmetry breaking. We present the phase diagram of hard spherocylinder dimers of length-diameter ratio of 5 as a function of pressure or density and dimer opening angle psi. With decreasing psi, a transition from a nonpolar to a polar smectic A phase is observed near psi=167 degrees, and the nematic phase becomes thermodynamically unstable for psi<135 degrees. Free energy calculations indicate that the antipolar smectic A (SmAP(A)) phase is more stable than the polar smectic A phase (SmAP(F)). No chiral smectic or biaxial nematic phases were found. |
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ISSN: | 1539-3755 |
DOI: | 10.1103/PhysRevE.67.011703 |