Computer modelling of discotic liquid crystals†

The majority of liquid crystals are based on elongated molecules thai form so-called calamitic phases. In the late 1970s liquid crystals based on flat discshaped molecules were first synthesized. These molecular systems are known as discotics, and most exhibit two kinds of structure: nematic and columnar. An understanding of the molecular structure and interaction potentials of these molecules allows us to gain insight into the alignment of discotic materials. We review here the use of hard and soft potentials to undertake molecular dynamics and Monte Carlo simulations of discotics, with particular reference to the phases obtained from these models. We also discuss the possibility of using realistic models for specific liquid crystal systems.