Theoretical and computational modelling of phase transitions in liquid crystals

对在液晶和聚合物中观察到的新的有序进行的计算和理论研究，并将它们与在磁性相变和结构相变中观察到的类似现象联系起来。第一个要研究的体系是楔形分子三(十二烷氧基)苯甲酸盐与不同阳离子；Na，K，Rb，Cs和不同链长的体系。它们会自我组装成圆盘，然后再组装成柱子。随着系统被加热，楔形角增大，并且在包含n个楔形分子的圆盘和包含n-1个分子的圆盘之间发生转变变得更可取。我们将模拟这种转变，并确定它是连续的或一阶的条件。这将涉及分析工作和蒙特卡洛模拟的结合。稍后，我们将了解由非手性分子形成的手性液晶的形成。这些理论研究是为了加强材料科学与工程系的昂加和曾鸣的实验计划。

A computational and theoretical study of novel orderings observed in liquid crystals and polymers and relating them to similar phenomena observed in magnetic and structural phase transitions. The first system to be investigated is that of wedge shaped molecules tri(dodecyloxy)benzoate salts with various cations; Na, K, Rb, Cs and differing chain lengths. These self assemble into discs that are further assembled into columns. As the system is heated the wedge angle increases and it becomes preferable for a transition to occur between discs containing n wedge molecules and one containing n-1 molecules. We shall simulate this transition and determine the conditions for it to be continuous or first order. This will involve a combination of analytic work and Monte Carlo simulations. Later ork wil be to understand the formation of a chiral liquid crystal formed from molecules that are themselves not-chiral.These theoretical studies are designed to augment the experimental programme of Ungar and Zeng in the Department of Material Science and Engineering.