Influence of topology on effective potentials: coarse-graining ring polymers

Abstract

We employ computer simulations and integral equation theory techniques to perform coarse-graining of self-avoiding ring polymers with different knotedness and to derive effective interaction potentials between the centers of mass of these macromolecular entities. Different microscopic models for the monomer-monomer interactions and bonding are employed, bringing about an insensitivity of the effective interactions on the microscopic details and a convergence to a universal form for sufficiently long molecules. The pair effective interactions are shown to be accurate up to within the semidilute regime with additional, many-body forces becoming increasingly important as the polymer concentration grows. The dramatic effects of topological constraints in the form of interaction potentials are brought forward and critically discussed.