School of Chemistry and Chemical Engineering, Materials Genome Initiative Center, and Key Laboratory of Scientific and Engineering Computing of Ministry of Education, Shanghai Jiao Tong University, Shanghai, 200240, China.
Phys Rev E. 2019 Aug;100(2-1):022703. doi: 10.1103/PhysRevE.100.022703.
Molecular simulation is used to study the effect of molecular chirality on liquid crystalline phase transition and molecular assembly behavior. Based on a flexible chain (FCh) model with helical arrangement of side beads, the phase behavior of FCh models with various molecular chiralities are studied as functions of pressure (or density). By modifying the molecular chirality of FCh, we can manipulate the relative stability of the nematic and cholesteric phases continuously; and we found that increasing molecular chirality may destabilize cholesteric order due to the effective reduction of chiral interactions. A semismectic phase is identified in the high-density region, in which the two-dimensional fluid layers overlap due to shift alignment formed by FCh particles. The global phase diagram of the FCh model is constructed and the potential energy surface is calculated to elucidate the formation of cholesteric phase in terms of two-body interactions.
分子模拟用于研究分子手性对液晶相转变和分子组装行为的影响。基于带有螺旋排列侧珠的柔性链（FCh）模型，研究了具有各种分子手性的 FCh 模型的相行为作为压力（或密度）的函数。通过改变 FCh 的分子手性，可以连续操纵向列相和胆甾相的相对稳定性；并且发现由于手性相互作用的有效减少，增加分子手性可能会破坏胆甾相的有序性。在高密度区域中鉴定出半向列相，其中二维流体层由于 FCh 颗粒形成的移位排列而重叠。构建了 FCh 模型的全局相图，并计算了势能表面，以根据二体相互作用阐明胆甾相的形成。
