ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

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Computer simulations of polymers close to solid interfaces : Some selected topics

J. Baschnagel, H. Meyer, F. Varnik, S. Metzger, M. Aichele, M. Müller, K. Binder.

Interface Science : Polymers at Interfaces, 11, 159-173 , (2003)

Abstract
This paper presents a topical overview of molecular-dynamics and Monte Carlo simulations for polymer systems close to solid interfaces. The simulations utilize simplified coarse-grained models: The polymers are represented by bead-spring chains, and the walls by a crystalline layer of Lennard-Jones particles or by a smooth impenetrable barrier. This approach has two advantages. First, it reduces the complexity of the simulation. Often, it is only then possible that the interesting length and time scales can be studied at all. Second, the approach concentrates on generic features that are believed to determine the physics of the problem under consideration. The results of the simulation can thus help to single out those features which should be incorporated in an analytical treatment. In this paper, we want to illustrate the versatility of these models by applying them to a broad spectrum of different problems. The situations considered range from the adsorption of a polymer from dilute solution onto a wall, over the importance of sub-monolayer monomeric or polymeric lubricants for kinetic friction, to the crystallization or glass transition of dense polymer films.


Keyword(s): molecular-dynamics and Monte Carlo simulations; kinetic friction; polymer adsorption; polymer crystallization; glass transition in polymer films
DOI: 10.1023/A:1022118610890
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