Abstract
Results from our molecular dynamics simulations for polymers are reviewed, with emphasis on surfaces and interfaces. We show that continuum models have certain advantages over the more traditional lattice model simulation techniques, particularly in dealing with polymers under shear and polymer-polymer interfaces. As an example of polymers under shear, we present simulations of end-grafted polymers under shear. We show that results for a simple coarse-grained bead-spring model are in qualitatively good agreement with recent experiments using the surface force apparatus. As a second illustrative example, we present results for the interface between immiscible polymer blends. In this case, continuum models offer a simple way to obtain the surface tension from the measured pressure tensor.
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Grest, G.S., Lacasse, MD., Murat, M. (1998). Polymer Surfaces and Interfaces: A Continuum Simulation Approach. In: Landau, D.P., Mon, K.K., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics X. Springer Proceedings in Physics, vol 83. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-46851-3_3
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DOI: https://doi.org/10.1007/978-3-642-46851-3_3
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