Ring polymer simulations with global radius of curvature
Document Type
Article
Publication Date
5-23-2007
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 Rgrc =0.25, 0.48, and 1.0 and Rgrc =2.0. We utilize two different ensembles: one with a δ -function constraint on the radius, and the other with a θ -function. For both cases the global radius of curvature provides a valid regularization of polymers with thickness D=2 Rgrc. The Flory-type critical exponent νSAW of self-avoiding rings at D=2 is found to be νSAW =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. © 2007 The American Physical Society.
Publication Title
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
Recommended Citation
Neuhaus, T.,
Zimmermann, O.,
&
Hansmann, U.
(2007).
Ring polymer simulations with global radius of curvature.
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics,
75(5).
http://doi.org/10.1103/PhysRevE.75.051803
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10075