Hauptseminar Theorie und Simulation der weichen Materie SS 2013/Polymer Simulations
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Contents
- 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
Overview
-
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.
Monte-Carlo
- Reviews
-
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.
- Original works
-
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)
Molecular Dynamics
- Original works
-
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) [DOI] -
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]