COMPUTER SIMULATIONS OF LIQUID CRYSTAL POLYMERS AND DENDRIMERS

Abstract This article describes some of the progress made towards the simulation of liquid crystalline polymers and dendrimers within our laboratory. We describe the use of hybrid models, where a mixture of spherical and nonspherical potentials can be linked together to form model macromolecules. Results are presented for hy-brid models of a side-chain and a main chain liquid crystal polymer, which have been studied by molecular dynamics simulation. Preliminary results are also pre-sented from a modelling study of a third generation carbosilane liquid crystalline dendrimer. These involve molecular dynamics studies of single molecules in a solvent using a hybrid Gay-Berne/Lennard-Jones model; and studies of the bulk phases of the dendrimer using a coarse-grained hybrid spherocylinder/Lennard-Jones model. We also review briefly some of the progress made with other mod-els for liquid crystals and polymers, point to the problems still faced and some of the current developments designed to overcome them