Hauptseminar Theorie und Simulation der weichen Materie SS 2013/Polymer Simulations

How can we model polymers in computer simulations?
What can we learn from such simulations?
Monte-Carlo
- Polymer models for MC
- Special MC moves for Polymers like slithering snake, reptation, Rosenbluth sampling, Configurational bias
- Bond-Fluctuation-Model
- off-lattice and on-lattice
Molecular-Dynamics Simulations
- Kremer-Grest model

References

Michael Rubinstein and Ralph H. Colby.
"Polymer Physics".
Oxford University Press, Oxford, UK, 2003.
K. Kremer and G. S. Grest.
"Monte Carlo and Molecular Dynamics Simulations in Polymer Science".
Clarendon Press, K. Binder, Oxford, 1994.

Baschnagel, Jörg and Wittmer, Joachim P and Meyer, Hendrik.
"Monte Carlo simulation of polymers: Coarse-grained models".
In Computational Soft Matter: From Synthetic Polymers to Proteins, volume 23 of NIC series. Editors: N. Attig and K. Binder and H. Grubmüller and K. Kremer,
Research Centre Jülich, 2004.
[PDF] (753 KB) [Preprint] [URL]
K. Kremer and K. Binder.
"Monte Carlo simulations of lattice models for macromolecules".
Computer Physics Reports 7(259), 1988.
[PDF] (8 MB)
D. P. Landau and K. Binder.
"A guide to Monte Carlo Simulations in Statistical Physics".
Cambridge, 2005.

I. Carmesin and K. Kremer.
"The Bond Fluctuation Method: A New Effective Algorithm for the Dynamics of Polymers in All Spatial Dimensions".
Macromolecules 21(9)(2819–2823), 1988.
[PDF] (585 KB)

Gary S. Grest and Kurt Kremer.
"Molecular dynamics simulation for polymers in the presence of a heat bath".
Physical Review A 33(5)(3628–31), 1986.
[PDF] (711 KB)
Kurt Kremer and Gary S. Grest.
"Dynamics of entangled linear polymer melts: A molecular-dynamics simulation".
The Journal of Chemical Physics 92(8)(5057–5086), 1990.
[PDF] (4 MB) [DOI]