%0 Journal Article
%A Neuhaus, T.
%A Zimmermann, O.
%A Hansmann, U. H. E.
%T Ring polymer simulations with global radius of curvature
%J Physical review / E
%V 75
%N 5
%@ 1539-3755
%C College Park, Md.
%I APS
%M PreJuSER-59369
%P 051803
%D 2007
%Z Record converted from VDB: 12.11.2012
%X 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000246890100085
%R 10.1103/PhysRevE.75.051803
%U https://juser.fz-juelich.de/record/59369