Computer simulation of structure and mechanical properties of polymer liquid crystals

Abstract

In this contribution, we report on a study of the self-organization and mechanical properties of polymer liquid crystals (PLCs). Both processes are computer simulated by the method of molecular dynamics. We investigated two real longitudinal PLCs (thermotropic polyesters) with macromolecules that consist of rigid and flexible parts arranged in a regular way. One rigid and one flexible part form a monomer containing 45 or 47 atoms. The total number of atoms in the macromolecules studied was 4700 (100 monomers) and 5400 (75 monomers). The self-organization was similar to that obtained earlier for a beads-on-a-string model, so compression calculations were done using this simpler model containing 1200 beads (100 monomers). Macroscopic characteristics such as the stress-strain relation, temperature change during deformation, as well as microscopic changes in structure, were investigated.