Journal Article

PreJuSER-59369

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Ring polymer simulations with global radius of curvature

Neuhaus, T.FZJ* ; Zimmermann, O.FZJ* ; Hansmann, U. H. E.FZJ*

2007
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/9234  doi:10.1103/PhysRevE.75.051803

Abstract: We simulate three-dimensional flexible off-lattice ring polymers of length L up to L=4000 for various values of the global radius of curvature R-grc=0.25, 0.48, and 1.0 and R-grc=2.0. We utilize two different ensembles: one with a delta-function constraint on the radius, and the other with a theta-function. For both cases the global radius of curvature provides a valid regularization of polymers with thickness D=2R(grc). The Flory-type critical exponent nu(SAW) of self-avoiding rings at D=2 is found to be nu(SAW)=0.5869(5) from the radii of gyration chain length scaling, while other D values produce consistent results. For our current implementation, the numerical effort of chain thickness calculations is bounded by a number O (L ln L) per single update. We also study low-temperature configurations of spatially dense Lennard-Jones homopolymers on a ring and identify some conformational building blocks.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. Scientific Computing (P41)

Appears in the scientific report 2007

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