Computer Simulation of Liquid Crystal Phases Formed by Gay-Berne Mesogens

Abstract

Computer simulation techniques are now widely used and accepted as an important tool to aid the understanding of the statistical mechanics of condensed matter systems. Here we review their application in the field of liquid crystals. In particular, we concentrate on the structure of the liquid crystalline phases exhibited by the family of mesogens interacting via the Gay-Berne potential, since this semi-realistic potential model has been the subject of many studies. We first describe the models used to simulate liquid crystals and how the molecular organisation in liquid crystals can be quantified. We then give a detailed discussion of the structure of the liquid crystalline phases exhibited by rod and disc shaped mesogenic molecules. The remainder of the article considers two general aspects; the enhancement of the Gay-Berne potential to include molecular features such as electrostatic and chiral interactions, flexibility and biaxiality and the use of the Gay-Berne potential to understand the behaviour of liquid crystals in complicated situations such as in mixtures and at interfaces. In each case, we give details of the model systems studied and discuss the resulting mesophase behaviour and structure.