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Wang-Landau simulations of adsorbed and confined lattice polymers
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Allen, M. P. and Swetnam, Adam D. (2012) Wang-Landau simulations of adsorbed and confined lattice polymers. Physics Procedia, Vol.34 . pp. 6-13. doi:10.1016/j.phpro.2012.05.002 ISSN 1875-3892.
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Official URL: http://dx.doi.org/10.1016/j.phpro.2012.05.002
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, Engineering and Medicine > 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 | ||||
| Official Date: | March 2012 | ||||
| Dates: |
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| Volume: | Vol.34 | ||||
| Page Range: | pp. 6-13 | ||||
| DOI: | 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 |
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| Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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