Perturbative density functional methods for cholesteric liquid crystals
Perturbative density functional methods for cholesteric liquid crystals
复制标题
胆甾型液晶的微扰密度泛函方法
DOI：
10.1063/1.4982934
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发表时间：
2017
影响因子：
4.4
通讯作者：
J. Doye
中科院分区：
文献类型：
--
作者：
Maxime M. C. Tortora;J. Doye
我们引入了一个全面的数值框架，一般推断出新兴的宏观性能的单轴晶和晶相从微观组成介晶。该方法基于Poniewierski-Stecki方程在弱手征极限下的全数值解，通过对所有维里型积分进行Monte Carlo采样，可以方便地处理各种粒子模型。它的预测在平衡的手性结构被发现是在良好的协议与以前的全功能的描述，从而证明了定量的有效性的微扰处理的手性间距长度短几十个粒子直径。此外，在Onsager-Parsons-Lee形式主义中使用全角度依赖的维里系数使其数值效率比这些以前的方法提高了几个数量级。然而，我们的结果与数值模拟的比较...
We introduce a comprehensive numerical framework to generically infer the emergent macroscopic properties of uniaxial nematic and cholesteric phases from that of their microscopic constituent mesogens. This approach, based on the full numerical resolution of the Poniewierski-Stecki equations in the weak chirality limit, may expediently handle a wide range of particle models through the use of Monte Carlo sampling for all virial-type integrals. Its predictions in terms of equilibrium cholesteric structures are found to be in excellent agreement with previous full-functional descriptions, thereby demonstrating the quantitative validity of the perturbative treatment of chirality for pitch lengths as short as a few dozen particle diameters. Furthermore, the use of the full angle-dependent virial coefficients in the Onsager-Parsons-Lee formalism increases its numerical efficiency by several orders of magnitude over that of these previous methods. The comparison of our results with numerical simulations however...