Abstract
This paper presents a topical overview of molecular-dynamics and Monte Carlo simulations for polymer systems close to solid interfaces. The simulations utilize simplified coarse-grained models: The polymers are represented by bead-spring chains, and the walls by a crystalline layer of Lennard-Jones particles or by a smooth impenetrable barrier. This approach has two advantages. First, it reduces the complexity of the simulation. Often, it is only then possible that the interesting length and time scales can be studied at all. Second, the approach concentrates on generic features that are believed to determine the physics of the problem under consideration. The results of the simulation can thus help to single out those features which should be incorporated in an analytical treatment. In this paper, we want to illustrate the versatility of these models by applying them to a broad spectrum of different problems. The situations considered range from the adsorption of a polymer from dilute solution onto a wall, over the importance of sub-monolayer monomeric or polymeric lubricants for kinetic friction, to the crystallization or glass transition of dense polymer films.
Similar content being viewed by others
References
F. Garbassi, M. Morra, and E. Occhiello, Polymer Surfaces: From Physics to Technology (Wiley, Chichester, 2000).
G.J. Fleer, M.A. Cohen Stuart, J.M.H.M. Scheutjens, T. Cosgrove, and B. Vincent, Polymers at Interfaces (Chapman & Hall, London, 1993).
A. Karim and S. Kumar (eds.), Polymer Surfaces, Interfaces and Thin Films (World Scientific, Singapore, 2000).
R.A.L. Jones and R.W. Richards, Polymers at Surfaces and Interfaces (Cambridge University Press, Cambridge, 1999).
A.N. Semenov, J.-F. Joanny, and A. Johner, in Theoretical and Mathematical Models in Polymer Research, edited by A. Grosberg (Academic Press, San Diego, 1998), pp. 37-81.
D.Y. Yoon, M. Vacatello, and G.D. Smith, in Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by K. Binder (Oxford University Press, New York, 1995), pp. 433- 475.
H.H. Schneider, P. Frantz, and S. Granick, Langmuir 12, 1996 (dy1996), and references therein.
M. M¨uller, J. Chem. Phys. 116, 9930 (2002).
R.L. Jones, S.K. Kumar, D. Ho, R.M. Briber, and T.P. Russell, Macromolecules 34, 559 (2001).
G. Reiter and J.A. Forrest (eds.), Special Issue on Properties of Thin Polymer Films (Eur. Phys. J. E 8, 2002).
J.A. Forrest and K. Dalnoki-Veress, Adv. Coll. Interf. Sci. 94, 167 (2001).
G. Galli and M. Pasquarello, in Computer Simulation in Chemical Physics, edited by M.P. Allen and D.J. Tildesley (Kluwer, Dordrecht, 1993), pp. 261-313.
G.D. Smith, W. Paul, M. Monkenbusch, and D. Richter, Chem. Phys. 261, 61 (2000).
K. Binder, in Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by K. Binder (Oxford University Press, New York, 1995), pp. 3-46.
J. Baschnagel, K. Binder, P. Doruker, A.A. Gusev, O. Hahn, K. Kremer, W.L. Mattice, F. Müller-Plathe, M. Murat, W. Paul et al., Adv. Poly. Sci. 152, 41 (2000).
D. Reith, H. Meyer, and F. Müller-Plathe, Macromolecules 34, 2335 (2001).
J.P. Hansen and I.R. McDonald, Theory of Simple Liquids (Academic Press, London, 1986).
H. Meyer, O. Biermann, R. Faller, D. Reith, and F. Müller-Plathe, J. Chem. Phys. 113, 6264 (2000).
H. Meyer and F. Müller-Plathe, J. Chem. Phys. 115, 7807 (2001).
H. Meyer and F. Müller-Plathe, Macromolecules 35, 1241 (2002).
C. Bennemann, W. Paul, K. Binder, and B. Dünweg, Phys. Rev. E 57, 843 (1998).
K. Kremer and G.S. Grest, J. Chem. Phys. 92, 5057 (1990).
J. Buchholz, W. Paul, F. Varnik, and K. Binder, J. Chem. Phys. 117, 7364 (2002).
F. Varnik, J. Baschnagel, and K. Binder, Phys. Rev. E 65, 021507 (2002).
F. Varnik, J. Baschnagel, and K. Binder, Eur. Phys. J. E 8, 175 (2002).
M. Müller and L. Gonzalez-MacDowell, Macromolecules 33, 1194 (2000).
A. Patrykiejew, S. Sokolowski, and K. Binder, Surf. Sci. Rep. 37, 207 (2000).
M.O. Robbins and M.H. Müser, in Modern Tribology Handbook, edited by B. Bhushan (CRC Press, New York, 2001), pp. 717- 765.
F. Varnik and K. Binder, J. Chem. Phys. 117, 6336 (2002).
P.A. Thompson and M.O. Robbins, Phys. Rev. A 41, 6830 (1990).
W.A. Steele, Surf. Sci. 36, 317 (1973).
K. Binder, J. Baschnagel, and W. Paul, Progr. Poly. Sci. 28, 115 (2003).
H. Meyer, in Polymer Crystallization: Observations, Concepts and Interpretations, edited by J.-U. Sommer and G. Reiter (Springer, Berlin, 2002), in press.
E. Eisenriegler, Polymers Near Surfaces (World Scientific, Singapore, 1993).
E. Eisenriegler, K. Kremer, and K. Binder, J. Chem. Phys. 77, 6296 (1982).
W. Humphrey, A. Dalke, and K. Schulten, J. Molec. Graphics 14, 33 (1996).
H.W. Diehl and M. Shpot, Nucl. Phys. B 528, 595 (1998).
R. Hegger and P. Grassberger, J. Chem. Phys. 88, 4507 (1994).
D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, 1996).
D.P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, Cambridge, 2000).
A. Milchev and K. Binder, Macromolecules 29, 343 (1996).
P.G. de Gennes, Macromolecules 14, 1637 (1981).
S. Metzger, M. Müller, J. Baschnagel, and K. Binder, Macromol. Theory Simul. 11, 985 (2002).
B.N.J. Persson, Sliding Friction (Springer, Berlin, 2000).
F.P. Bowden and D. Tabor, TheFriction and Lubrication of Solids (Oxford University Press, Oxford, 1958).
M.H. Müser, M. Urbakh, and M.O. Robbins, Adv. Chem. Phys., submitted.
M.H. Müser, Tribol. Lett. 10, 15 (2001).
G. He, M.H. Müser, and M.O. Robbins, Sciences 284, 1650 (1999).
M.H. Müser, L. Wenning, and M.O. Robbins, Phys. Rev. Lett. 86, 1295 (2001).
M. Aichele and M.H. Müser, Instabilities and Kinetic Friction in Lubricated Systems (in preparation).
E. Rössler and H. Sillescu, in Materials Science and Technology, edited by J. Zarzycki (VCH, Weinheim, 1991), vol. 9, pp. 574- 618.
K. Ngai (ed.), 4th International Discussion Meeting on Relaxations in Complex Systems (J. Non-Cryst. Solids 307-310, 2002).
G. Strobl, The Physics of Polymers, 2nd ed. (Springer, 1997), ch. 4.
K.A. Armistead and G. Goldbeck-Wood, Adv. Polym. Sci. 100, 221 (1992).
M. Muthukumar, Eur. Phys. J. E 3, 199 (2000).
G. Strobl,Eur. Phys. J. E 3, 165 (2000).
B. Lotz, Eur. Phys. J. E 3, 185 (2000).
W. Götze, J. Phys.: Condens. Matter 11, A1 (1999).
S.-H. Chong and M. Fuchs, Phys. Rev. Lett. 88, 185702 (2002).
M. Müller, K. Binder, and E.V. Albano, Int. J. Mod. Phys. C 15, 1867 (2001).
I. Slzeifer and M.A. Carignano, Adv. Chem. Phys. 94, 165 (1996).
G.S. Grest, Adv. Poly. Sci. 138, 149 (1999).
T. Kreer, M.H. Müser, K. Binder, and J. Klein, Langmuir 17, 7804 (2001).
D.H. Napper, Polymeric Stabilization of Colloidal Dispersions (Academic Press, London, 1983).
Rights and permissions
About this article
Cite this article
Baschnagel, J., Meyer, H., Varnik, F. et al. Computer Simulations of Polymers Close to Solid Interfaces: Some Selected Topics. Interface Science 11, 159–173 (2003). https://doi.org/10.1023/A:1022118610890
Issue Date:
DOI: https://doi.org/10.1023/A:1022118610890