Knots in Globule and Coil Phases of a Model Polyethylene

Abstract

We examine the statistics of knots with numerical simulations of a simplified model of polyethylene. We can simulate polymers of up to 1000 monomers (each representing roughly three CH₂ groups), at a range of temperatures spanning coil (good solvent) and globule (bad solvent) phases. We quantify the abundance of knots in the globule phase and in confined polymers, and their rarity in the swollen phase. Since our polymers are open, we consider (and test) various operational definitions for knots, which are rigorously defined only for closed chains. We also associate a typical size with individual knots, which are found to be small (tight and localized) in the swollen phase but large (loose and spread out) in the dense phases.