Allen, Michael P. and Swetnam, Adam D.. (2012) Wang-Landau simulations of adsorbed and confined lattice polymers. Physics Procedia, Vol.34 . pp. 6-13. ISSN 1875-3892

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Abstract

We demonstrate how Wang-Landau simulations may be used in an efficient manner to investigate the statistical mechanics of lattice polymers adsorbed at a planar surface, and confined in slit geometry between two parallel surfaces. For nearest neighbour interactions, we show that one or two Wang-Landau simulations, recording the density of states as a function of numbers of internal contacts and of surface beads, are sufficient to give a full description of both of these situations. Moreover, the efficiency of the simulations is improved by never having to reject moves due to overlap with the surface, and the limit of infinite slit height may be handled easily. The proposed “wall-free” methods have already been applied to homopolymers and heteropolymers (lattice peptides using the HP model) on a uniform surface, as well as regularly patterned surfaces, and could easily be generalized to surfaces with structure.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Polymers -- Mathematical models, Lattice dynamics, Surfaces (Physics)
Journal or Publication Title:	Physics Procedia
Publisher:	Elsevier BV
ISSN:	1875-3892
Date:	March 2012
Volume:	Vol.34
Page Range:	pp. 6-13
Identification Number:	10.1016/j.phpro.2012.05.002
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Description:	Proceedings of the 25th Workshop on Computer Simulation Studies in Condensed Matter Physics
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/43397

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