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

Johnston, Karen and Harmandaris, Vagelis (2012) Properties of short polystyrene chains confined between two gold surfaces through a combined density functional theory and classical molecular dynamics approach. Soft Matter, 8 (23). pp. 6320-6332. ISSN 1744-6848

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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.