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      Multiscale modeling of polymers at interfaces

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          Abstract

          A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this process, degrees of freedom on smaller scales are eliminated in favor of a model suitable for efficient study of the system behavior on larger length and time scales. We emphasize the need to distinguish between dynamic and static properties regarding the model validation. A model which accurately reproduces static properties may fail completely when it comes to the dynamic behavior of the system. Furthermore, we comment on the use of the Monte Carlo method in polymer science as compared to molecular dynamics simulations. Using the latter approach, we also discuss results of recent computer simulations on the properties of polymers close to solid substrates. This includes both generic features (as also observed in the case of simpler molecular models) as well as polymer specific properties. The predictive power of computer simulations is highlighted by providing experimental evidence for these observations. Some important implications of these results for an understanding of mechanical properties of thin polymer films and coatings are also worked out.

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          Author and article information

          Journal
          ijmr
          International Journal of Materials Research
          Carl Hanser Verlag
          1862-5282
          2195-8556
          2009
          : 100
          : 11
          : 1494-1502
          Affiliations
          a Interdiscliplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Germany
          b Institut für Physik, Johannes Gutenberg-Universität Mainz, Germany
          Author notes
          [* ] Correspondence address, Fathollah Varnik ICAMS, Ruhr University Bochum Stiepeler Str. 129, 44801 Bochum, Germany Tel.: +49 234 322 9149 Fax: +49 234 321 4989 E-mail: fartholla.varnik@ 123456rub.de
          Article
          MK110209
          10.3139/146.110209
          © 2009, Carl Hanser Verlag, München
          Page count
          References: 138, Pages: 9
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