Theoretical and computational modelling of phase transitions in liquid crystals

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.