Molecular Dynamics Simulation Study of Nonconcatenated Ring Polymers in a Melt: I. Statics

Details Molecular Dynamics Simulation Study of Nonconcatenated Ring Polymers in a Melt: I. Statics Molecular Dynamics Simulation Study of Nonconcatenated Ring Polymers in a Melt: I. Statics

2011-04-29

arxiv.org/abs/1104.5653v1

Physics

Condensed Matter

Soft Condensed Matter

15 pages, 14 figures

Scientific paper

10.1063/1.3587137

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 was found to scale as N to the 4/5 power for an intermediate regime and N to the 2/3 power 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 following paper (DOI: 10.1063/1.3587138). 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.

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