An Anisotropic Effective Model for the Simulation of Semiflexible Ring Polymers

P Poier and CN Likos and AJ Moreno and R Blaak, MACROMOLECULES, 48, 4983-4997 (2015).

DOI: 10.1021/acs.macromol.5b00603

We derive and introduce anisotropic effective pair potentials to coarse- grain solutions of semiflexible ring polymers of various lengths. The system has been recently investigated by meats of full monomer-resolved computer simulations, revealing a host of unusual features and structure formation, which, however, cannot be captured by a rotationally averaged effective pair potential between the rings' centers of mass Bernabei, M.; et al. Soft Matter 2013, 9, 1287. Our new coarse-graining strategy is to picture each ring as a soft, penetrable disk. We demonstrate that for the short- and intermediate-length rings the new model is quite capable of capturing the physics in a quantitative fashion, whereas for the largest rings, which resemble flexible ones, it fails at high densities. Our work opens the way for the physical justification of general, anisotropic penetrable interaction potentials.

Return to Publications page