TY - JOUR
T1 - Molecular dynamics simulation study of nonconcatenated ring polymers in a melt. I. Statics
AU - Halverson, Jonathan D.
AU - Lee, Won Bo
AU - Grest, Gary S.
AU - Grosberg, Alexander Y.
AU - Kremer, Kurt
N1 - Funding Information:
The authors are grateful to T. Vilgis, T. Vettorel, and V. Harmandaris for their comments on an early version of the manuscript. The ESPResSo development team is acknowledged for optimizing the simulation software on the IBM Blue Gene/P at the Rechenzentrum Garching in Münich, Germany. We thank Donghui Zhang for discussions and references relating to experimental studies on cyclic polymers. This project was in part funded by the Alexander von Humboldt Foundation through a research grant awarded to A.Y.G. A.Y.G. also acknowledges the hospitality of the Aspen Center for Physics where part of this work was done. W.B.L. acknowledges financial support from the Alexander von Humboldt Foundation and the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (2010-0007886). Additional funding was provided by the Multiscale Materials Modeling (MMM) initiative of the Max Planck Society. We thank the New Mexico Computing Application Center (NMCAC) for a generous allocation of computer time. This work is supported by the Laboratory Directed Research and Development program at Sandia National Laboratories. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94AL85000.
PY - 2011/5/28
Y1 - 2011/5/28
N2 - 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, 〈 R g2〉, was found to scale as N4/5 for an intermediate regime and N2/3 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)]10.1063/1.3587138
AB - 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, 〈 R g2〉, was found to scale as N4/5 for an intermediate regime and N2/3 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)]10.1063/1.3587138
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U2 - 10.1063/1.3587137
DO - 10.1063/1.3587137
M3 - Article
C2 - 21639474
AN - SCOPUS:79958094400
SN - 0021-9606
VL - 134
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 20
M1 - 204904
ER -