title: Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics.
abstract: Molecular dynamics simulations were conducted to investigate the structural properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest rings were composed of N = 1600 monomers per chain which corresponds to roughly 57 entanglement lengths for comparable linear polymers. For the rings, the radius of gyration squared, [linear span]R(g)(2)[linear span], was found to scale as N(4/5) for an intermediate regime and N(2/3) for the larger rings indicating an overall conformation of a crumpled globule. However, almost all beads of the rings are "surface beads" interacting with beads of other rings, a result also in agreement with a primitive path analysis performed in the next paper [J. D. Halverson, W. Lee, G. S. Grest, A. Y. Grosberg, and K. Kremer, J. Chem. Phys. 134, 204905 (2011)]. Details of the internal conformational properties of the ring and linear polymers as well as their packing are analyzed and compared to current theoretical models.
authors.affiliation: Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors.forename: Jonathan D
authors.initials: JD
authors.lastname: Halverson
authors.forename: Won Bo
authors.initials: WB
authors.lastname: Lee
authors.forename: Gary S
authors.initials: GS
authors.lastname: Grest
authors.forename: Alexander Y
authors.initials: AY
authors.lastname: Grosberg
authors.forename: Kurt
authors.initials: K
authors.lastname: Kremer