The Study of the Structure and Properties of Nematic, Smectic and Cholesteric Liquid Crystals by the Molecular Dynamics Method

Abstract

Abstract Methods of computer experiments which were successfully used to study isotropic liquids are rather promising for the investigation of properties of different liquid crystals. This paper discussed the main results of studying anisotropic systems by methods of computer experiments (the molecular dynamics method and that of Monte Carlo). It gives the description of the molecular dynamic model and the technique of molecular dynamic modeling liquid crystals of different types (nematic, smectic, cholesteric, as well as films of liquid crystals). Special attention is paid to the choice of the pair potential of interaction which takes into account anisotropic of the dispersion attraction and form peculiarities of molecules as well as specific contributions to the interaction energy (which result in the formation of twisted cholesteric structures, smectic layers, etc.) The model of “a molecule in a molecule” is suggested to describe the smectic state.