Modeling the melting of a semicrystalline polymer

The melt state of a semicrystalline polymer is known to have several dependencies on process variables such as melt temperature and annealing time; it is by itself a rich system, possibly consisting of several topological constraints like entanglements. All of these contribute towards the mechanism of melting, resulting in several intriguing observations in experiments. In this work, we study the melting of a pre-formed polymer crystal by use of coarse-grained parallel tempering Langevin dynamics simulations, guided by experimental findings of the melting of a single polyethylene crystal. By investigating the melting of a single crystal, we determine the kinetics of the process. We also determine the kinetics of an aggregate formed by multiple polymer chains, and find that the kinetics is dependent on the polymer chains being able to cross an entropic barrier.