Alternative off-lattice model with continuous backbone mass for polymers

Abstract

We present an alternative model for polymers with flexible one-dimensional rod chains as backbone. This model is able to simulate polymers consisting of large monomer units that cannot be described by a bead spring model with satisfying results. In spite of using large coarse grained units no bond crossing can occur because of a continuous excluded volume along the backbone. Our model provides an effective way to describe anisotropic monomers with respect to their mass and their nonbonded interactions. The rods interact with confocal force fields. The geometric shape of the chemically realistic monomers is conserved by using ellipsoids which represents the interaction volume as building units for the coarse grained model of the monomers. Static and dynamic properties of linear polymer melts are investigated using a parametrization for the bisphenol-A-polycarbonate. We give evidence that our model is able to reproduce the expected scaling behavior of static and dynamic properties of polymer melts. Moreover, we are able to study the reptation behavior in a computationally efficient way.