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Issue 23, 2012
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Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

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Abstract

The properties of atactic short-chain polystyrene films confined between two parallel gold surfaces at a temperature of 503 K are investigated using a combination of density functional theory calculations and classical atomistic simulations. A classical Morse-type potential, used to describe the interaction between the polymer and the gold surface, was parameterized based on the results of density functional calculations. Several polystyrene films were studied, with thicknesses ranging from around 1–10 nm. The structural, conformational and dynamical properties of the films were analysed and compared to the properties of the bulk polystyrene systems. The dynamics of the polystyrene close to the surface was found to be significantly slower than in the bulk.

Graphical abstract: Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

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Article information


Submitted
12 Mar 2012
Accepted
23 Apr 2012
First published
09 May 2012

Soft Matter, 2012,8, 6320-6332
Article type
Paper

Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach

K. Johnston and V. Harmandaris, Soft Matter, 2012, 8, 6320
DOI: 10.1039/C2SM25567G

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