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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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Publication details

The article was received on 12 Mar 2012, accepted on 23 Apr 2012 and first published on 09 May 2012


Article type: Paper
DOI: 10.1039/C2SM25567G
Citation: Soft Matter, 2012,8, 6320-6332
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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

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

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