TY  - JOUR
AU  - Neuhaus, T.
AU  - Zimmermann, O.
AU  - Hansmann, U. H. E.
TI  - Ring polymer simulations with global radius of curvature
JO  - Physical review / E
VL  - 75
IS  - 5
SN  - 1539-3755
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-59369
SP  - 051803
PY  - 2007
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000246890100085
DO  - DOI:10.1103/PhysRevE.75.051803
UR  - https://juser.fz-juelich.de/record/59369
ER  -