Phase behavior of bent-core molecules
Phase behavior of bent-core molecules
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DOI：
10.1103/physreve.67.011703
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发表时间：
2003-01-01
影响因子：
2.4
通讯作者：
Glaser, MA
中科院分区：
文献类型：
--
作者：
Lansac, Y;Maiti, PK;Glaser, MA
最近，人们发现了一类新的近晶液晶相，其特征是由非手性弯芯分子自发形成宏观的手性结构域。我们用最小硬球二聚体模型进行了蒙特卡罗模拟，研究了排除体相互作用在决定弯芯材料相行为中的作用，并探索了极性和手性对称性破缺的分子起源。我们给出了长径比为5的硬球柱面二聚体的相图，它是压力或密度以及二聚体张开角psi的函数。随着psi的降低，在psi=167度附近观察到从非极性近晶相到极性近晶相的转变，向列相在热力学上变得不稳定。
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=167degrees, and the nematic phase becomes thermodynamically unstable for psi