Time-coarse graining in flexible models of polymer melts

Abstract

We introduce the concept of time-coarse graining into Cartesian space simulations and investigate its application to flexible models of polymer systems. The technique, which was recently introduced in the context of a rigid model, is an approximate method for the accelerated equilibration of dense long-chain melts. It was demonstrated previously that the thermal equilibration of these systems can be enhanced by up to an order of magnitude with respect to sampling efficiency, while incurring only a moderate loss in the accuracy of the generated ensemble of long-time observables. In this contribution, we show how this technique can be extended to deal with the stiff bond-length and bond-angle interaction potentials that are present in flexible models of polymer chains.