Skip to main content
SpringerLink
Log in

Polymer Surfaces and Interfaces: A Continuum Simulation Approach

  • Conference paper
Book cover Computer Simulation Studies in Condensed-Matter Physics X

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 83))

Abstract

Results from our molecular dynamics simulations for polymers are reviewed, with emphasis on surfaces and interfaces. We show that continuum models have certain advantages over the more traditional lattice model simulation techniques, particularly in dealing with polymers under shear and polymer-polymer interfaces. As an example of polymers under shear, we present simulations of end-grafted polymers under shear. We show that results for a simple coarse-grained bead-spring model are in qualitatively good agreement with recent experiments using the surface force apparatus. As a second illustrative example, we present results for the interface between immiscible polymer blends. In this case, continuum models offer a simple way to obtain the surface tension from the measured pressure tensor.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. For a collection of recent reviews see Monte Carlo and Molecular Dynamics Simulations in

    Google Scholar 

  2. Polymer Science, edited by K. Binder (Oxford University Press, New York, 1995).

    Google Scholar 

  3. K. Kremer and K. Binder, Comp. Phys. Rep. 7, 259 (1988).

    Article  ADS  Google Scholar 

  4. T. L. Hill, An Introduction to Stastistical Thermodynamics (Dover, New York, 1986) p. 316.

    Google Scholar 

  5. I. M. Neelov and K. Binder, Macromol. Theory Simul. 4, 119 (1995).

    Article  Google Scholar 

  6. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).

    MATH  Google Scholar 

  7. K. Kremer and G. S. Grest, in ref. [1]; J. Chem. Phys. 92, 5057 (1990).

    Article  ADS  Google Scholar 

  8. G. S. Grest and M. Murat, in ref. [1].

    Google Scholar 

  9. M. Kroger, Rheology 5, 66 (1995).

    Google Scholar 

  10. P. A. Thompson, G. S. Grest, and M. O. Robbins, Phys. Rev. Lett. 68, 3448 (1992)

    Article  ADS  Google Scholar 

  11. P. A. Thompson, M. O. Robbins, and G. S. Grest, Israel J. Chem. 35, 93 (1995).

    Google Scholar 

  12. R. Khare, J. J. de Pablo, and A. Yethiraj, Macromolecules 29, 7910 (1996).

    Article  ADS  Google Scholar 

  13. D. H. Napper, Polymeric Stablization of Colloidal Dispersions (Academic, London, 1983).

    Google Scholar 

  14. A. K. Chakraborty and M. Tirrell, MRS Bulletin 21 (1), 28 (1996).

    Google Scholar 

  15. K. Binder, A. Milchev, and J. Baschnagel, Ann. Rev. Mat. Sci. 26, 107 (1996).

    Article  ADS  Google Scholar 

  16. J. Baschnagel and K. Binder, Macromol. Theory Simul. 5, 417 (1996).

    Article  Google Scholar 

  17. P.-Y. Lai and K. Binder, J. Chem. Phys. 97, 586 (1992).

    Article  ADS  Google Scholar 

  18. G. S. Grest and M. Murat, Macromolecules 26, 3108 (1993).

    Article  ADS  Google Scholar 

  19. R. Israels, D. Gersappe, M. Fasolka, V. A. Roberts, and A. C. Balazs, Macromolecules 27,

    Google Scholar 

  20. (1994).

    Google Scholar 

  21. D. J. Bacon and W. F. Anderson, J. Molec. Graphics 6, 219 (1988)

    Article  Google Scholar 

  22. E. A. Merritt and M. E. P. Murphy, Acta Cryst. D50, 869 (1994).

    Google Scholar 

  23. S. Alexander, J. Phys. (Paris) 38, 983 (1977).

    Google Scholar 

  24. P.-G. de Gennes, Macromolecules 13, 1069 (1980).

    Article  ADS  Google Scholar 

  25. S. T. Milner, Science 251, 905 (1991).

    Article  ADS  Google Scholar 

  26. H. J. Taunton, C. Toprakcioglu, L. J. Fetters, and J. Klein, Macromolecules 23, 571 (1990).

    Article  ADS  Google Scholar 

  27. S. S. Patel and M. Tirrell, Ann. Rev. Phys. Chem. 40, 597 (1989).

    Article  ADS  Google Scholar 

  28. J. Klein, E. Kumacheva, D. Mahalu, D. Perahia, and L. J. Fetters, Nature 370, 634 (1994)

    Article  ADS  Google Scholar 

  29. J. Klein, E. Kumacheva, D. Perahia, D. Mahalu, and S. Warburg, Faraday Discuss. 98, 173 (1994).

    Article  ADS  Google Scholar 

  30. J. Klein, Ann. Rev. Mat. Sci. 26, 581 (1996).

    Article  ADS  Google Scholar 

  31. S. Granick, A. L. Demirel, L. L. Cai, and J. Peanasky, Israel J. Chem. 35, 75 (1995)

    Google Scholar 

  32. L. L. Cai, J. Peanasky, and S. Granick, Trends Polym. Sci. 4, 47 (1996).

    Google Scholar 

  33. R. M. Overney, D. P. Leta, C. Pectroski, M. H. Rafailovich, Y. Liu. J. Quinn, J. Sokolov, A. Eisenberg, and G. Overney, Phys. Rev. Lett. 76, 1272 (1996).

    Article  ADS  Google Scholar 

  34. M. Murat and G. S. Grest, Macromolecules 22. 4054 (1989)

    Article  ADS  Google Scholar 

  35. M. Murat and G. S. Grest Phys. Rev. Lett. 63, 1074 (1989).

    Article  ADS  Google Scholar 

  36. E. B. Zhulina, O. V. Borisov, and V. A. Pryamitsyn, J. Colloid Interface Sci. 137, 495 (1990).

    Article  Google Scholar 

  37. E. Raphaël, P. Pincus, and G. H. Fredrickson. Macromolecules 26. 1996 (1993).

    Article  ADS  Google Scholar 

  38. M. Murat and G. S. Grest, Macromolecules 29, 8282 (1996).

    Article  ADS  Google Scholar 

  39. E. Pelletier, G. F. Beider, G. Hadziioannouu, and A. Subbotin, J. Phys. II France 7, 271 (1997).

    Article  Google Scholar 

  40. X. Zheng, B. B. Sauer, J. G. V. Alsten. S. A. Schwarz, M. H. Rafailovich. J. Sokolov. and M. Rubinstein, Phys. Rev. Lett. 74, 407 (1995).

    Article  ADS  Google Scholar 

  41. J. Klein and P. F. Luckham, Macromolecules 17. 1041 (1984).

    Article  ADS  Google Scholar 

  42. R. Zajac and A. Chakrabarti, Phys. Rev. E 52. 6536 (1995)

    Article  ADS  Google Scholar 

  43. R. Zajac and A. Chakrabarti, J. Chem. Phys. 104, 2418 (1996).

    Article  ADS  Google Scholar 

  44. P.-Y. Lai, J. Chem. Phys. 103, 5742 (1995).

    Article  ADS  Google Scholar 

  45. P. G. de Gennes, Scaling Concepts in Polymer Physics (Cornell University Press, Ithaca NY. 1979).

    Google Scholar 

  46. M. Murat, Macromolecules 28, 5928 (1995).

    Article  ADS  Google Scholar 

  47. G. S. Grest, J. Chem. Phys. 105, 5532 (1996).

    Article  ADS  Google Scholar 

  48. J. Klein, D. Perahia, and S. Warburg, Nature 352, 143 (1991).

    Article  ADS  Google Scholar 

  49. G. S. Grest, Phys. Rev. Lett. 76, 4979 (1996).

    Article  ADS  Google Scholar 

  50. G. S. Grest, in Dynamics in Small Confined Systems III, edited by J. M. Drake, J. Klafter, and R. Kopelman (Materials Research Society, Pittsburgh, 1997), Vol. 464.

    Google Scholar 

  51. B. Dünweg, J. Chem. Phys. 99, 6977 (1993).

    Article  ADS  Google Scholar 

  52. G. S. Grest, M.-D. Laçasse, and M. Murat, MRS Bulletin 22 (1), 27 (1997).

    Google Scholar 

  53. P-Y. Lai and K. Binder, J. Chem. Phys. 98, 2366 (1993).

    Article  ADS  Google Scholar 

  54. L. Miao, H. Guo, and M. J. Zuckermann, Macromolecules 29, 2289 (1996).

    Article  ADS  Google Scholar 

  55. Y. Rabin and S. Alexander, Europhys. Lett. 13, 49 (1990).

    Article  ADS  Google Scholar 

  56. J.-L. Barrat, Macromolecules 25, 832 (1992).

    Article  ADS  Google Scholar 

  57. V. Kumaran, Macromolecules 26, 2464 (1993).

    Article  ADS  Google Scholar 

  58. J. L. Harden and M. Cates, Phys. Rev. E 53, 3782 (1996).

    Article  ADS  Google Scholar 

  59. S. Granick, Science 253, 1374 (1992).

    Article  ADS  Google Scholar 

  60. J. Israelachvili, Intermolecular & Surface Forces (Academic, London, 1994).

    Google Scholar 

  61. K. Binder, Adv. Polym. Sci. 112, 181 (1994).

    Article  Google Scholar 

  62. J. T. Koberstein, MRS Bulletin 21 (1), 19 (1996).

    Google Scholar 

  63. H. R. Brown, MRS Bulletin 21 (1), 24 (1996).

    Google Scholar 

  64. D. Henderson and P. J. Leonard, in Liquid Mixtures, edited by D. Henderson (Academic, New York, 1971), p. 413.

    Google Scholar 

  65. M. D. Gehlsen, J. H. Rosedale, F. S. Bates, G. D. Wignall, L. Hansen, and K. Almdal, Phys. Rev. Lett. 68, 2452 (1992).

    Article  ADS  Google Scholar 

  66. A. Sariban and K. Binder, J. Chem. Phys. 86, 5859 (1987).

    Article  ADS  Google Scholar 

  67. A. Sariban and K. Binder, Macromolecules 21, 711 (1988).

    Article  ADS  Google Scholar 

  68. G. S. Grest, M.-D. Laçasse, K. Kremer, and A. Gupta, J. Chem. Phys. 105, 10583 (1996).

    Article  ADS  Google Scholar 

  69. M. Müller, K. Binder, and W. Oed, J. Chem. Soc. Faraday Trans. 91, 2369 (1995).

    Article  Google Scholar 

  70. M.-D. Laçasse and G. S. Grest, in Morphological Control in Multiphase Polymer Mixtures, edited by R. M. Briber, D. G. Peiffer, and C. C. Han (Materials Research Society, Pittsburgh, 1997), Vol. 461.

    Google Scholar 

  71. J. Stecki and S. Toxvaerd, J. Chem. Phys. 103, 4352 (1995).

    Article  ADS  Google Scholar 

  72. A. N. Semenov, Macromolecules 27, 2732 (1994).

    Article  ADS  Google Scholar 

  73. M. Stamm and D. W. Schuber, Ann. Rev. Mater. Sci. 25, 325 (1995).

    Article  ADS  Google Scholar 

  74. A. Werner, F. Schmid, K. Binder, and M. Müller, Macromolecules 29, 8241 (1996).

    Article  ADS  Google Scholar 

Download references

Author information

Author notes

  1. Michael Murat

    Present address: Max Planck Institut für Polymerforschung, Postfach 3148, 55021, Mainz, Germany

Authors and Affiliations

  1. Corporate Research Science Laboratories, Exxon Research & Engineering Company, Annandale, NJ, 08801, USA

    Gary S. Grest & Martin-D. Lacasse

  2. Soreq Nuclear Research Center, Yavne, 81800, Israel

    Michael Murat

Authors
  1. Gary S. Grest
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Martin-D. Lacasse
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Michael Murat
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Center for Simulational Physics, The University of Georgia, 30602, Athens, GA, USA

    David P. Landau Ph. D. , K. K. Mon Ph. D.  & Heinz-Bernd Schüttler Ph. D. ,  & 

Rights and permissions

Reprints and permissions

Copyright information

© 1998 Springer-Verlag Berlin Heidelberg

About this paper

Cite this paper

Grest, G.S., Lacasse, MD., Murat, M. (1998). Polymer Surfaces and Interfaces: A Continuum Simulation Approach. In: Landau, D.P., Mon, K.K., Schüttler, HB. (eds) Computer Simulation Studies in Condensed-Matter Physics X. Springer Proceedings in Physics, vol 83. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-46851-3_3

Download citation

  • DOI: https://doi.org/10.1007/978-3-642-46851-3_3

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-46853-7

  • Online ISBN: 978-3-642-46851-3

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation