Uncrossability constraints in mesoscopic polymer melt simulations

Abstract

The influence of uncrossability constraints on the dynamics of coarse-grained polymer melts was studied. In the first part, an attempt was made to describe how such a constraint may be implemented in a continuum simulation model. Following this, the method was applied to a C120H242 melt. In order to investigate the importance of various aspects of the model, two other systems were simulated. It was found that the uncrossability constraint is essential to reproduce microscopic dynamic correlation functions.