Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 182, Issue 9, Pages 1945-1948Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2010.12.002
Keywords
Knots; Confinement; Off-lattice Monte Carlo simulations; Polystyrene; Miniemulsion
Funding
- Deutsche Forschungsgemeinschaft [SFB 625-A17]
- MWFZ Mainz
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We report on Monte Carlo simulations of a single coarse-grained polystyrene chain in spherical confinement. To this end we employ a variant of the freely rotating chain model, the parameters of which are chosen to mimic polystyrene in good solvent conditions. Entanglements are analyzed as a function of molecular weight and capsid radius to provide an educated guess about the structure of a single polystyrene chain in a miniemulsion droplet. We also show that significant knotting occurs first when the radius of the confining sphere falls below the chain's radius of gyration. (C) 2010 Elsevier B.V. All rights reserved.
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