Coarse-grained simulations of bidisperse polymer melts

Abstract

This paper focuses on coarse-grained (or mesoscopic) simulations of bidisperse cis-1,4-polyisoprene (cis-PI) melts with the EMSIPON (Engine for Mescoscopic Simulations for Polymer Networks) code that has been developed in the Computational Materials Science and Engineering group at the National Technical University of Athens. The code implements a hybrid particle-field Brownian dynamics/kinetic Monte Carlo method advanced in the course of the last four years. Structural, thermodynamic and rheological properties have been computed and are compared with the corresponding properties of monodisperse cis-PI melts at the same temperature. Moreover, the algorithm employed for creating initial configurations of bidisperse as well as polydisperse polymer melts is explained.