This title appears in the Scientific Report :
2007
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevE.75.051803 in citations.
Please use the identifier: http://hdl.handle.net/2128/9234 in citations.
Ring polymer simulations with global radius of curvature
Ring polymer simulations with global radius of curvature
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-f...
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Personal Name(s): | Neuhaus, T. |
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Zimmermann, O. / Hansmann, U. H. E. | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: | Physical Review E Physical review / E, 75 75 (2007 2007) 5 5, S. 051803 051803 |
Imprint: |
College Park, Md.
APS
2007
2007-05-23 2007-05-01 |
Physical Description: |
051803 |
DOI: |
10.1103/PhysRevE.75.051803 |
Document Type: |
Journal Article |
Research Program: |
Scientific Computing |
Series Title: |
Physical Review E
75 |
Subject (ZB): | |
Link: |
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Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/9234 in citations.
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. |