Isothermal crystallization of a single polyethylene chain induced by graphene: A molecular dynamics simulation

Abstract

Molecular mechanisms of the nucleation and growth of polyethylene molecule are investigated by molecular dynamics simulations. Our simulations show that the temperature is an important factor for single polyethylene chain crystallization on graphene. From the crystallization process and the particle number distribution of CHx groups along z-axis, it is find the polymer crystallization have two steps, i.e., adsorption and orientation, the two steps are found to be highly cooperative process.