Surface effects in the crystallization process of elastic flexible polymers

Abstract

Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of Lennard-Jones clusters. This allows us to set up a structural classification scheme for finite-length flexible polymers and their freezing mechanism in analogy to atomic cluster formation. Crystals of polymers with "magic length" turn out to be perfectly icosahedral.