Theoretical and computational modelling of phase transitions in liquid crystals

在液晶和聚合物中观察到的新有序的计算和理论研究，并将它们与在磁性和结构相变中观察到的类似现象联系起来。要研究的第一个系统是楔形分子三（十二烷氧基）苯甲酸盐与各种阳离子;钠，钾，Rb，铯和不同的链长。这些自组装成圆盘，圆盘进一步组装成圆柱。当系统被加热时，楔角增加，并且对于在包含n个楔分子的盘和包含n-1个分子的盘之间发生转变变得优选。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罗模拟的结合。以后的工作将是了解形成的手性液晶分子本身是non-chiral.These理论研究的目的是扩大Ungar和曾在材料科学与工程系的实验计划。

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.