COMPUTER-SIMULATION STUDIES OF ANISOTROPIC SYSTEMS .23. THE GAY-BERNE DISCOGEN
COMPUTER-SIMULATION STUDIES OF ANISOTROPIC SYSTEMS .23. THE GAY-BERNE DISCOGEN
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DOI：
10.1080/00268979400100094
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发表时间：
1994-05-01
影响因子：
1.7
通讯作者：
WHATLING, SG
中科院分区：
文献类型：
--
作者：
EMERSON, APJ;LUCKHURST, GR;WHATLING, SG
Gay-Berne势已广泛应用于棒状液晶的模拟研究。然而，这种潜力也可以用来研究离散液晶，即分子扁平或圆盘状的化合物。在这里，我们提出了一个合适的参数化Gay-Berne光盘和报告的结果，一些恒定体积的分子动力学模拟。该系统显示出各向同性，一个discotic-doppler和柱状相。柱状相的结构被发现严重依赖于在模拟中使用的密度。在比例密度ρ * 为3.0时，观察到柱以矩形方式堆积，而在较低密度2.5时，观察到更常见的六边形阵列。两个柱状相的结构的差异被示出是由于在较高密度下柱之间的交错增加。
The Gay-Berne potential has been employed extensively in simulation studies of rod-like liquid crystals. However, the potential can be used also to study discotic liquid crystals, that is, compounds whose molecules are flattened or disc-shaped. Here we suggest a suitable parametrization for Gay-Berne discs and report the results of some constant volume molecular dynamics simulations. The system is shown to exhibit an isotropic, a discotic-nematic and a columnar phase. The structure of the columnar phase is found to depend critically on the density used in the simulation. At a scaled density rho* of 3.0 the columns are observed to pack in a rectangular manner while at the lower density of 2.5, the more usual hexagonal array is seen. The difference in structure of the two columnar phases is shown to be due to the increased interdigitation between the columns at the higher density.