Computer simulation of a real liquid crystal

Abstract

We carried out a computer simulation study of a liquid crystal using semi-empirical atom-atom potentials (the Lennard-Jones 6–12 modification) with nematic 4-ethoxybenzylidene-4-n-butylaniline as an example. The two stages of the calculations were (1) simulation of the structure of an isolated molecule and (2) Monte Carlo simulation of liquid crystal phase. The energy of the system was calculated as the sum over all atomic pair interactions. The molecular structure preferred in the nematic phase is discussed.