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Molecular-Dynamics Simulations of Polymer Surfaces and Interfaces

Published online by Cambridge University Press:  29 November 2013

Gary S. Grest ,
Martin-D. Lacasse  and
Michael Murat
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From a single chain in a dilute solution to an entangled polymer melt, from bulk systems to more complex interfacial problems, computer simulations have played a critical role not only in testing the basic assumptions of various theoretical models but also in interpreting experimental results. Early computer simulations of polymers were mostly carried out on a lattice using Monte Carlo methods. This approach has led to significant progress in recent years and will continue to do so in many areas. In some cases however, for example in the study of shear, lattice models have serious limitations. For this reason and also due to the availability of more powerful computers, continuum, off-lattice polymer models have recently become popular. In this article, we review some of the recent progress in studying polymers at surfaces and interfaces using continuum models.

Type
Theory and Simulation of Polymers at Interfaces
Information
MRS Bulletin , Volume 22 , Issue 1 , January 1997 , pp. 27 - 31
Copyright
Copyright © Materials Research Society 1997

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References

1. For a collection of recent reviews, see Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by Binder, K. (Oxford University Press, New York, 1995).CrossRefGoogle Scholar
2.Kremer, K. and Binder, K., Comp. Phys. Rep. 7 (1988) p. 259.CrossRefGoogle Scholar
3.Hill, T.L., An Introduction to Statistical Thermodynamics (Dover, New York, 1986) p. 316.Google Scholar
4. Brownian dynamics has also been used but this method is inefficient computationally for polymers. See Neelov, I.M. and Binder, K., Macromol. Theory Simul. 4 (1995) p. 1063.CrossRefGoogle Scholar
5.Allen, M.P. and Tildesley, D.J., Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).Google Scholar
6.Kremer, K. and Grest, G.S., in Reference 1; K. Kremer and G.S. Grest, J. Client. Phys. 92 (1990) p. 5057.Google Scholar
7.Chakraborty, A.K. and Tirrell, M., MRS Bulletin 21 (1) (1996) p. 28.CrossRefGoogle Scholar
8.Binder, K., Milchev, A., and Baschnagel, J., Annu. Rev. Mater. Sci. 26 (1996) p. 107.CrossRefGoogle Scholar
9.Baschnagel, J. and Binder, K., Macromol. Theory Simul. 5 (1996) p. 417.CrossRefGoogle Scholar
10.Grest, G.S. and Murat, M., in Reference 1.Google Scholar
11.Lai, P-Y. and Binder, K., J. Chem. Phys. 97 (1992) p. 586; G.S. Grest and M. Murat, Macromolecules 26 (1993) p. 3108.CrossRefGoogle Scholar
12.Israels, R., Gersappe, D., Fasolka, M., Roberts, V.A., and Balazs, A.C., Macromolecules 27 (1994) p. 6679.CrossRefGoogle Scholar
13.Alexander, S., J. Phys. (Paris) 38 (1977) p. 983.CrossRefGoogle Scholar
14.de Gennes, P-G., Macromolecules 13 (1980) p. 1069.CrossRefGoogle Scholar
15.Milner, S.T., Science 251 (1991) p. 905.CrossRefGoogle Scholar
16.Taunton, H.J., Toprakcioglu, C., Fetters, L.J., and Klein, J., Macromolecules 23 (1990) p. 571.CrossRefGoogle Scholar
17.Patel, S.S. and Tirrell, M., Annu. Rev. Phys. Chem. 40 (1989) p. 597.CrossRefGoogle Scholar
18.Klein, J., Kumacheva, E., Mahalu, D., Perahia, D., and Fetters, L.J., Nature 370 (1994) p. 634; J. Klein, E. Kumacheva, D. Perahia, D. Mahalu, and S. Warburg, Faraday Discuss. 98 (1994) p. 173.CrossRefGoogle Scholar
19.Granick, S., Demirel, A.L., Cai, L.L., and Peanasky, J., Israel J. Chem. 35 (1995) p. 75; L.L. Cai, J. Peanasky, and S. Granick, Trends Polym. Sci. 4 (1996) p. 47.CrossRefGoogle Scholar
20.Overney, R.M., Leta, D.P., Pectroski, C.F., Rafailovich, M.H., Liu, Y., Quinn, J., Sokolov, J., Eisenberg, A., and Overney, G., Phys. Rev. Lett. 76 (1996) p. 1272.CrossRefGoogle Scholar
21.Murat, M. and Grest, G.S., Macromolecules 22 (1989) p. 4054; M. Murat and G.S. Grest, Phys. Rev. Lett. 63 (1989) p. 1074.CrossRefGoogle Scholar
22.Zhulina, E.B., Borisov, O.V., and Pryamitsyn, V.A., J. Colloid Interface Sci. 137 (1990) p. 495.CrossRefGoogle Scholar
23.Zheng, X., Sauer, B.B., Van Alsten, J.G., Schwarz, S.A., Rafailovich, M.H., Sokolov, J., and Rubinstein, M., Phys. Rev. Lett. 74 (1995) p. 407.CrossRefGoogle Scholar
24.Klein, J. and Luckham, P.F., Macromolecules 17 (1984) p. 1041.CrossRefGoogle Scholar
25.Zajac, R. and Chakrabarti, A., Phys. Rev. E 52 (1995) p. 6536; R. Zajac and A. Chakrabarti, J. Chem. Phys. 104 (1996) p. 2418.Google Scholar
26.Lai, P-Y., J. Chem. Phys. 103 (1995) p. 5742.CrossRefGoogle Scholar
27.de Gennes, P.G., Scaling Concepts in Polymer Physics (Cornell University Press, Ithaca, NY, 1979).Google Scholar
28.Murat, M., Macromolecules 28 (1995) p. 5928.CrossRefGoogle Scholar
29. Technically speaking, to include hydrodynamic effects one also has to turn off the stochastic noise in Equation 1.Google Scholar
30.Grest, G.S., J. Chem. Phys. 105 (1996) p. 5532.CrossRefGoogle Scholar
31.Klein, J., Perahia, D., and Warburg, S., Nature 352 (1991) p. 143.CrossRefGoogle Scholar
32.Grest, G.S., Phys. Rev. Lett. 76 (1996) p. 4979.CrossRefGoogle Scholar
33.Lai, P-Y. and Binder, K., J. Chem. Phys. 98 (1993) p. 2366; L. Miao, H. Guo, and M.J. Zuckerman, Macromolecules 29 (1996) p. 2289.CrossRefGoogle Scholar
34.Binder, K., Adv. Polym. Sci. 112 (1994) p. 181.CrossRefGoogle Scholar
35.Koberstein, J.T., MRS Bulletin 21 (1) (1996) p. 19.CrossRefGoogle Scholar
36.Brown, H.R., MRS Bulletin 21 (1) (1996) p. 24.CrossRefGoogle Scholar
37.Semenov, A.N., Macromolecules 27 (1994) p. 2732.CrossRefGoogle Scholar
38.Grest, G.S., Lacasse, M-D., Kremer, K., and Gupta, A., J. Chem. Phys. 105 (1996).Google Scholar
39.Müller, M., Binder, K., and Oed, W., J. Chem. Soc. Faraday Trans. 91 (1995) p. 2369.CrossRefGoogle Scholar
40.Werner, A., Schmid, F., Binder, K., and Müller, M. (unpublished) 1996.Google Scholar
41.Bacon, D.J. and Anderson, W.F., J. Mol. Graphics 6 (1988) p. 219; E.A. Merritt and M.E.P. Murphy, Acta Cryst. D50 (1994) p. 869.CrossRefGoogle Scholar