Cinacchi Giorgio, Mederos Luis, Velasco Enrique
Dipartimento di Chimica, Universita di Pisa, Via Risorgimento 35, I-56126 Pisa, Italy.
J Chem Phys. 2004 Aug 22;121(8):3854-63. doi: 10.1063/1.1774153.
We have built the liquid crystal phase diagram of several binary mixtures of freely rotating hard spherocylinders employing a second-order virial density functional theory with Parsons scaling, suitably generalized to deal with mixtures and smectic phases. The components have the same diameter and aspect ratio of moderate value, typical of many mesogens. Attention has been paid to smectic-smectic demixing and the types of arrangement that rods can adopt in layered phases. Results are shown to depend on the aspect ratio of the individual components and on the ratio of their lengths. Smectic phases are seen not to easily mix together at sufficiently high pressures. Layered phases where the longer rods are the majority component have a smectic-A structure. In the opposite case, a smectic-A(2) phase is obtained where the shorter particles populate the layers and the longer ones prefer to stay parallel to the latter in the interlayer region.
我们利用具有帕森斯标度的二阶维里密度泛函理论,构建了几种自由旋转硬球柱体二元混合物的液晶相图,该理论经过适当推广以处理混合物和近晶相。各组分具有相同的直径和适中的长径比,这是许多介晶的典型特征。我们关注了近晶 - 近晶相分离以及棒状分子在层状相中可能采取的排列类型。结果表明,这些结果取决于各组分的长径比及其长度之比。在足够高的压力下,近晶相不容易混合在一起。较长棒状分子占多数组分的层状相具有近晶 - A结构。在相反的情况下,会得到近晶 - A(2)相,其中较短的粒子填充层间,而较长的粒子更倾向于在层间区域与后者平行排列。