MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS

Abstract

A series of representative Molecular Dynamics simulations of model Lennard-Jones copolymer chains is presented. We report measurements of thermodynamic, structural and dynamic properties of our model copolymers. For neutral copolymers we confirm our version of Thermodynamic Perturbation Theory of the First Order, while for ionic copolymers we demonstrate microphase formation and the anisotropy of the counterion diffusion.

Keywords

• molecular dynamics
• computer simulation
• copolymer
• diblock
• ionic copolymer
• diffusion