Chem. J. Chinese Universities

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Molecular Dynamics Simulation of Single-chain Polystyrene Adsorbed on the Graphite Surface

ZHAO Li; YANG Hua; LI Zhuo; LI Ze-Sheng*; SUN Chia-Chung   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and
    Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2005-08-30 Revised:1900-01-01 Online:2006-07-10 Published:2006-07-10
  • Contact: LI Ze-Sheng

Abstract:

A molecular dynamics simulation was used to investigate the adsorption of
single-chain polystyrene on the graphite surface. The results show that the structures of the adsorbed PS are usually elongated in shape rather than circular from the top view; there is an exponent relationship between the component of the mean square radius of gyration parallel to the surface and the number of monomers, and the exponent obtained is about 1.04; the main
driving force is the van der Waals force between chain segment and surface.

Key words: Polystyrene, Graphite surface, Adsorption, Molecular dynamics simulation

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