Institut Charles Sadron (ICS), 23 rue du Loess, BP 84047, 67034 Strasbourg Cédex 2, France
Équipe "Théorie et Simulation des Polymères" (ETSP)
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Crash-Course on
 Simulation Techniques for Mesoscopic Polymer Models
Institute Charles Sadron, Strasbourg, France, 21-23 February 2005
Organizers: J.P. Wittmer, H. Meyer

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  • Physical problem: Polymers are giant molecules in which N monomeric repeat units are connected to form long chains. The typical polymer size exceeds that of a monomer by several orders of magnitude. However, contrary to granular materials, the chain is not so large that thermal energy would be unimportant. It provokes conformational transitions so that the polymer can assume a multitude of different configurations at ambient conditions. Changes of the configurations occur on very different scales, ranging from the local scale of a bond to the global scale of the chain. This separation of length scales entails simplifications and difficulties.

  • Coarse-grained mesoscopic models: [ G79, DE86 ] Simplifications arise on large scales where the chain exhibits universal behavior. A coarse-grained model eliminates microscopic degrees of freedom and represents a polymer by a simplified structure. Generally, these models become independent of (at least some of) the chemical details when degrees of freedom have been traced out up to mesoscopic scales. A priori, two starting points exist for the investigation of coarse-grained models: [ BWM04 ] Some models have been designed for specific polymers and retain some underlying atomistic details to some extent. Models in the second class keep only the most basic features of a polymer chain such as chain connectivity , persistence length , topology, short range excluded volume interactions, etc. The properties of coarse-grained mesoscopic models may be studied analytically or by means of computer simulation. [ T99, FS96 ]

  • Focus and Scope: In this crash-course we wish to browse rapidly through the classical computational methods and algorithms used for mesoscopic polymer models. We focus mainly on the second class of generic polymer models, while the first class of specific coarse-grained models is touched upon briefly by H.Meyer. The principal difficulty for the simulation of polymer is implicit to the large chain size which implies huge relaxation times if realistic local update rules are used. We present some of the most recent molecular dynamics [ FS96 ] and Monte Carlo algorithms [ B95, BWM04 ] contrived to cope with this problem. Some static and dynamical properties of polymer solutions will be presented on the fly and no prior knowledge on polymers is required. Participants should, however, have a solid knowledge of statistical mechanics.
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