Simulated phase behavior of reversibly assembled polymers

Abstract

We perform molecular dynamics simulations to model the self-organization and phase behavior of reversibly aggregated linear model polymers. In our model the monomers interact via a Lennard-Jones-type potential with anisotropic attraction. In addition to the usual Lennard-Jones parameters the monomers are characterized by a unit vector assigning an orientation to each monomer. Our model potential allows one to control the monomer coupling and thus the aggregate flexibility. We examine the dependence of the polymer length distribution and the orientational as well as the translational ordering on monomer density, chain flexibility, and temperature.