Abstract
The relation between atomistic structure, architecture, molecular weight and material properties is a basic concern of modern soft material science. This by now goes far beyond standard properties of bulk materials. A typical additional focus is on surface or interface aspects or on the relation between structure and function in nanoscopic molecular assemblies. This all implies a thorough understanding on many length and correspondingly time scales ranging from (sub)-atomic to macroscopic. At this point computer simulations are playing an increasingly important, if not the central role. Traditionally simulations have been separated in two main groups, namely simplified models to deal with generic or universal aspects of polymers, i.e. critical exponents, and those employing classical force field simulations with (almost) all atomistic detail, i.e. for the diffusion of small additives in a small “sample”. Still characteristic problems, which require huge systems and/or long times in combination with a chemistry specific model, cannot be tackled by these methods alone. More recently with the development of scale bridging or multi scale simulation techniques, these different approaches have been combined into an emerging rather powerful tool. It is the purpose of this contribution to give a few examples of how such an approach can be used to understand specific material properties.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
P.J. Flory, Principles of Polymer Chemistry (Cornell University Press, Ithaca, 1953)
P.J. Flory, Statistical Mechanics of Chain Molecules (Interscience Publishers, New York, 1969)
P.G. de Gennes, Scaling Concept in Polymer Physics (Cornell University, Ithaca, 1979)
M. Doi, S.F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1986)
Monte Carlo and Molecular Dynamics Simulation in Polymer Science, edited by K. Binder (Oxford, Clarendon, 1995)
W. Tschöp, K. Kremer, J. Batoulis, T. Bürger, O. Hahn, Acta Polym. 49, 61 (1998)
W. Tschöp, K. Kremer, O. Hahn, J. Batoulis, T. Bürger, Acta Polym. 49, 75 (1998)
K. Kremer 2000, in Soft and Fragile Matter, Nonequilibrium Dynamics, Metastability and Flow, edited by M.E. Cates, M.R. Evans, Proceedings of NATO ASI Workshop, St. Andrews, Summer 1999, Bristol, Inst. of Physics
J. Eilhard, A. Zirkel, W. Tschöp, O. Hahn, K. Kremer, O. Scharpf, D. Richter, U. Buchenau, J. Chem. Phys. 110, 1819 (1999)
C.F. Abrams, K. Kremer, Macromolecules 36, 260 (2003)
N.F.A. van der Vegt, C. Peter, K. Kremer, Structure-based coarse-and fine-graining in soft matter simulations, in Coarse Graining of Condensed Phase and Biomolecular Systems, edited by G.A. Voth (Chapman and Hall/ CRC Press, Taylor and Francis Group, 2007, in press)
J. Baschnagel, K. Binder, P. Doruker, A.A. Gusev, O. Hahn, K. Kremer, W.L. Mattice, F. Müller-Plathe, M. Murat, W. Paul, S. Santos, U.W. Suter, V. Tries, Adv. Polym. Sci. 152, 41 (2000)
D. Reith, M. Pütz, F. Müller-Plathe, J. Comput. Chem. 24, 1624 (2003)
F. Müller-Plathe, Soft Materials 1, 1 (2003)
M. Murat, K. Kremer, J. Chem. Phys. 108, 4340 (1998)
F. Eurich, P. Maass, J. Chem. Phys. 114, 7655 (2001)
A.A. Louis, P.G. Bolhuis, J.P. Hansen, E.J. Meijer, Phys. Rev. Lett. 85, 2522 (2000)
Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Lect. Notes Phys., Vol. 1, edited by M. Ferraio, G. Ciccotti, K. Binder (Springer, Berlin Heidelberg, 2006)
Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, edited by M. Ferraio, G. Ciccotti, K. Binder, Lect. Notes Phys., Vol. 2 (Springer, Berlin Heidelberg, 2006)
V. Harmandaris, D. Reith, N.F. van der Vegt, K. Kremer, Macromol. Chem. Phys. 208, 2109 (2007)
A.P. Lyubartsev, A. Laaksonen, Phys. Rev. E 52, 3730 (1995)
C.F. Abrams, L. Delle Site, K. Kremer, Phys. Rev. E 67, 021807 (2003)
S. Leon, L. Delle Site, N.F.A. van der Vegt, K. Kremer, Macromolecules 38, 8078 (2005)
B. Hess, S. Leon, N. Van der Vegt, K. Kremer, Soft Matter 2, 409 (2006)
A.P. Heath, L.E. Kavraki, C. Clementi, Proteins Struct. Funct. Bioinf. (2007)
O. Hahn, D.A. Mooney, F. Müller-Plathe, K. Kremer, J. Chem. Phys. 111, 6061 (1999)
V.A. Harmandaris, N.P. Adhikari, N.F.A. Van der Vegt, K. Kremer, Macromolecules 39, 6708 (2006)
L. Delle Site, C.F. Abrams, A. Alavi, K. Kremer, Phys. Rev. Lett. 89, 156103 (2002)
L. Delle Site, S. Leon, K. Kremer, J. Am. Chem. Soc. 126, 2944 (2004)
X. Zhou, D. Andrienko, L. Delle Site, K. Kremer, Europhys. Lett. 70, 264 (2005)
X. Zhou, D. Andrienko, L. Delle Site, K. Kremern, J. Chem. Phys. 123, 104904 (2005)
D. Andrienko, S. Leon, L. Delle Site, K. Kremer, Macromolecules 38, 5810 (2005)
L. Delle Site, S. Leon, K. Kremer, J. Phys.: Condens. Matter 17, L53 (2005)
M. Praprotnik, L. Delle Site, K. Kremer, J. Chem. Phys. 123, 224106 (2005)
M. Praprotnik, K. Kremer, L. Delle Site, Phys. Rev. E 75, 017701 (2007)
M. Praprotnik, S. Matysiak, L. Delle Site, K. Kremer, C. Clementi, J. Phys.: Condens. Matter 19, 292201 (2007)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License (https://creativecommons.org/licenses/by-nc/2.0), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
About this article
Cite this article
Kremer, K. Simulation studies of soft matter: generic statistical properties and chemical details. Eur. Phys. J. B 64, 525–529 (2008). https://doi.org/10.1140/epjb/e2008-00024-2
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjb/e2008-00024-2