Effects of Molecular Topology and Interfaces on Conformations and Dynamics of Polymer Melts from Molecular Dynamics Simulations

摘要

The conformational and dynamical characteristics of ring and linear polymers in the melt have been the subject of active investigations in recent years due to their critical importance to the fundamental understanding of effects of molecular topology on conformations and dynamics of polymeric materials. In order to obtain detailed and realistic insights, we have carried out molecular dynamics simulations of polyethylene (PE) chains, complemented by lattice-model simulations. Atomistic molecular dynamics simulations of PE chains were performed for pure linear PE molecules with carbon atom numbers N up to 500, pure ring molecules with N up to 1500, and various mixtures of linear and ring PE molecules.