Analysis of the cluster formation in two-component cylindrical bottle-brush polymers under poor solvent conditions. A simulation study

  • P. E. Theodorakis
  • W. Paul
  • K. Binder
Regular Article

Abstract.

Two-component bottle-brush polymers, where flexible side chains containing N = 20, 35 and 50 effective monomers are grafted alternatingly to a rigid backbone, are studied by Molecular Dynamics simulations, varying the grafting density \( \sigma\) and the solvent quality. Whereas for poor solvents and large enough \( \sigma\) the molecular brush is a cylindrical object with monomers of different type occupying locally the two different halves of the cylinder, for intermediate values of \( \sigma\) an axially inhomogeneous structure of “pearl-necklace” type is formed, where microphase separation between monomers of different type within a cluster takes place. These “pearls” have a strongly non-spherical ellipsoidal shape, due to the fact that several side chains cluster together in one “pearl”. We discuss the resulting structures in detail and we present a comparison with the single-component bottle-brush case.

References

  1. 1.
    M. Zhang, A.H.E. Müller, Polym. Sci. Part. A: Polym. Chem. 43, 3461 (2005)ADSCrossRefGoogle Scholar
  2. 2.
    S.S. Sheiko, B.S. Sumerlin, K. Matyjaszewski, Progr. Polym. Sci. 33, 759 (2008)CrossRefGoogle Scholar
  3. 3.
    M. Wintermantel, M. Schmidt, Y. Tsukahara, K. Kajiwara, S. Kahijiya, Makromol. Chem., Rapid Commun. 15, 279 (1994)CrossRefGoogle Scholar
  4. 4.
    M. Wintermantel, M. Gerle, K. Fischer, M. Schmidt, I. Wataoka, H. Urakawa, K. Kajiware, Y. Tsukahara, Macromolecules 29, 978 (1996)ADSCrossRefGoogle Scholar
  5. 5.
    K.L. Beers, S.G. Gaynor, K. Matyaszewski, S.S. Sheiko, M. Möller, Macromolecules 31, 9431 (1998)CrossRefGoogle Scholar
  6. 6.
    S. Lecommandoux, F. Chilecot, R. Borsali, M. Schappacher, A. Deffieux, A. Brulet, J.P. Cotton, Macromolecules 35, 8878 (2002)ADSCrossRefGoogle Scholar
  7. 7.
    T. Stephan, S. Muth, M. Schmidt, Macromolecules 35, 9875 (2002)CrossRefGoogle Scholar
  8. 8.
    Y. Liu, V. Aleetz, A.H.E. Müller, Macromolecules 36, 7894 (2003)ADSCrossRefGoogle Scholar
  9. 9.
    C. Li, N. Gunari, K. Fischer, A. Janshoff, M. Schmidt, Angew. Chem. Int. Ed. 43, 1101 (2004)CrossRefGoogle Scholar
  10. 10.
    S. Rathgeber, T. Pakula, K. Matyaszewski, K.L. Beers, J. Chem. Phys. 122, 129404 (2005)CrossRefGoogle Scholar
  11. 11.
    B. Zhang, F. Gröhn, J.S. Pedersen, K. Fischer, M. Schmidt, Macromolecules 39, 8440 (2006)ADSCrossRefGoogle Scholar
  12. 12.
    L. Feuz, P. Strunz, T. Gene, M. Textor, O. Borisov, Eur. Phys. J. E 23, 237 (2007)CrossRefGoogle Scholar
  13. 13.
    H.I. Lee, K. Matyaszewski, S. Yu-Su, S.S. Sheiko, Macromolecules 41, 6073 (2008)ADSCrossRefGoogle Scholar
  14. 14.
    R.V. Iozzo (Editor), Proteoglycans: Structure, Biology and Molecular Interactions (Marcel Dekker, New York, 2000)Google Scholar
  15. 15.
    H. Muir, Biochem. Soc. Trans. 11, 613 (1983)Google Scholar
  16. 16.
    N.C. Kaneider, S. Dunzendorfer, C.J. Wiedermann, Biochemistry 43, 237 (2004)CrossRefGoogle Scholar
  17. 17.
    J. Klein, Science 323, 47 (2009)CrossRefGoogle Scholar
  18. 18.
    T.M. Birshtein, E.B. Zhulina, Polymer 25, 1453 (1984)CrossRefGoogle Scholar
  19. 19.
    T. Witten, P.A. Pincus, Macromolecules 19, 2509 (1986)ADSCrossRefGoogle Scholar
  20. 20.
    T.M. Birshtein, O.V. Borisov, E.B. Zhulina, A.R. Khokhlov, T.A. Yurasowa, Polym. Sci. USSR 29, 1293 (1987)CrossRefGoogle Scholar
  21. 21.
    Z.G. Wang, S.A. Safran, J. Chem. Phys. 89, 5323 (1988)ADSCrossRefGoogle Scholar
  22. 22.
    C. Ligoure, L. Leibler, Macromoelcules 23, 5044 (1990)ADSCrossRefGoogle Scholar
  23. 23.
    R.C. Ball, J.F. Marko, S.T. Milner, T.A. Witten, Macromolecules 24, 693 (1991)ADSCrossRefGoogle Scholar
  24. 24.
    M. Murat, G.S. Grest, Macromolecules 24, 704 (1991)ADSCrossRefGoogle Scholar
  25. 25.
    N. Dan, M. Tirrell, Macromolecules 25, 2980 (1992)CrossRefGoogle Scholar
  26. 26.
    C.M. Wijmans, E.B. Zhulina, Macromolecules 26, 7214 (1993)ADSCrossRefGoogle Scholar
  27. 27.
    G.H. Fredrickson, Macromolecules 26, 2825 (1993)ADSCrossRefGoogle Scholar
  28. 28.
    H. Li, T.A. Witten, Macromolecules 27, 449 (1994)ADSCrossRefGoogle Scholar
  29. 29.
    E.B. Zhulina, T.A. Vilgis, Macromolecules 29, 2605 (1996)CrossRefGoogle Scholar
  30. 30.
    Y. Rouault, O.V. Borisov, Macromolecules 29, 2605 (1996)ADSCrossRefGoogle Scholar
  31. 31.
    E.M. Sevick, Macromolecules 29, 6952 (1996)ADSCrossRefGoogle Scholar
  32. 32.
    M. Saariaho, O. Ikkala, I. Szleifer, I. Erukhimovich, G. ten Brinke, J. Chem. Phys. 107, 3267 (1997)ADSCrossRefGoogle Scholar
  33. 33.
    M. Saariaho, I. Szleifer, O. Ikkala, G. ten Brinke, Macromol. Theory Simul. 7, 211 (1998)CrossRefGoogle Scholar
  34. 34.
    Y. Rouault, Macromol. Theory Simul. 7, 359 (1998)CrossRefGoogle Scholar
  35. 35.
    M. Saariaho, A. Subbotin, I. Szleifer, O. Ikkala, G. ten Brinke, Macromolecules 32, 4439 (1999)ADSCrossRefGoogle Scholar
  36. 36.
    K. Shiokawa, K. Itoh, N. Nemoto, J. Chem. Phys. 111, 8165 (1999)ADSCrossRefGoogle Scholar
  37. 37.
    A. Subbotin, M. Saariaho, O. Ikkala, G. ten Brinke, Macromolecules 33, 3447, (2000)ADSCrossRefGoogle Scholar
  38. 38.
    P.G. Khalatur, D.G. Shirvanyanz, N.Y. Staroviotovo, A.R. Khokhlov, Macromol. Theory Simul. 9, 141 (2000)CrossRefGoogle Scholar
  39. 39.
    R. Stepanyan, A. Subbotin, G. ten Brinke, Macromolecules 35, 5640 (2002)ADSCrossRefGoogle Scholar
  40. 40.
    N.A. Denesyuk, Phys. Rev. E 67, 051803 (2003)ADSCrossRefGoogle Scholar
  41. 41.
    J. de Jong, G. ten Brinke, Macromol. Theory Simul. 13, 318 (2004)CrossRefGoogle Scholar
  42. 42.
    S. Elli, F. Ganazzoli, E.G. Timoshenko, Y.A. Kuznetsov, R. Connolly, J. Chem. Phys. 120, 6257 (2004)ADSCrossRefGoogle Scholar
  43. 43.
    S.S. Sheiko, O.V. Borisov, S.A. Prokhorova, M. Möller, Eur. Phys. J. E 13, 125 (2004)CrossRefGoogle Scholar
  44. 44.
    R. Connolly, G. Bellesia, E.G. Timoshenko, Y.A. Kuznetsov, S. Elli, G. Ganazzoli, Macromolecules 38, 5288 (2005)ADSCrossRefGoogle Scholar
  45. 45.
    A. Yethiraj, J. Chem. Phys. 125, 204901 (2006)ADSCrossRefGoogle Scholar
  46. 46.
    H.-P. Hsu, W. Paul, K. Binder, Europhys. Lett. 76, 526 (2006)ADSCrossRefGoogle Scholar
  47. 47.
    H.-P. Hsu, W. Paul, K. Binder, Macromol. Theory Simul. 16, 660 (2007)CrossRefGoogle Scholar
  48. 48.
    A.V. Subbotin, A.N. Semenov, Polym. Sci., Ser. A 49, 1326 (2007)CrossRefGoogle Scholar
  49. 49.
    H.-P. Hsu, W. Paul, K. Binder, J. Chem. Phys. 129, 204904 (2007)ADSCrossRefGoogle Scholar
  50. 50.
    I.I. Potemkin, V.V. Palyulin, Polym. Sci. Ser. A 51, 163 (2009)CrossRefGoogle Scholar
  51. 51.
    P.E. Theodorakis, W. Paul, K. Binder, EPL 88, 63002 (2009)ADSCrossRefGoogle Scholar
  52. 52.
    H.-P. Hsu, K. Binder, W. Paul, Phys. Rev. Lett. 103, 198301 (2009)ADSCrossRefGoogle Scholar
  53. 53.
    H.-P. Hsu, W. Paul, S. Rathgeber, K. Binder, Macromolecules 43, 1592 (2010)ADSCrossRefGoogle Scholar
  54. 54.
    H.-P. Hsu, W. Paul, K. Binder, Macromolecules 43, 3094 (2010)ADSCrossRefGoogle Scholar
  55. 55.
    P.E. Theodorakis, W. Paul, K. Binder, Macromolecules 43, 5137 (2010)ADSCrossRefGoogle Scholar
  56. 56.
    P.E. Theodorakis, W. Paul, K. Binder, J. Chem. Phys. 133, 104901 (2010)ADSCrossRefGoogle Scholar
  57. 57.
    I. Erukhimovich, P.E. Theodorakis, W. Paul, K. Binder, J. Chem. Phys. 134, 054906 (2011)ADSCrossRefGoogle Scholar
  58. 58.
    V.V. Vasilevskaya, A.A. Klochkov, P.G. Khalatur, A.R. Khokhlov, G. ten Brinke, Macromol. Theory Simul. 10, 389 (2001)CrossRefGoogle Scholar
  59. 59.
    P.A. Janmey, J.F. Leterrier, H. Hermann, Curr. Opin. Colloid Interface Sci. 8, 40 (2003)CrossRefGoogle Scholar
  60. 60.
    R. Chang, Y. Kwak, Y. Gebremichael, J. Mol. Biol. 391, 648 (2009)CrossRefGoogle Scholar
  61. 61.
    W. Stevenson, R. Chang, Y. Gebremichael, J. Mol. Biol. 405, 1101 (2011)CrossRefGoogle Scholar
  62. 62.
    E.B. Zhulina, F.A.M. Leermakers, Biophys. J. 93, 1421 (2007)ADSCrossRefGoogle Scholar
  63. 63.
    D.H. Napper, Polymeric Stabilization of Colloidal Dispersions (Academic, London, 1983)Google Scholar
  64. 64.
    K. Ohno, T. Morinaga, S. Takeno, Y. Tsujii, T. Fukuda, Macromolecules 40, 9143 (2007)ADSCrossRefGoogle Scholar
  65. 65.
    A. Polotsky, M. Charlaganov, Y.Y. Xu, F.A.M. Leermakers, M. Daoud, A.H.E. Müller, T. Dotera, O. Borisov, Macromolecules 41, 4020 (2008)ADSCrossRefGoogle Scholar
  66. 66.
    G.S. Grest, K. Kremer, Phys. Rev. A 33, 3628 (1986)ADSCrossRefGoogle Scholar
  67. 67.
    G.S. Grest, M. Murat, in Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by K. Binder (Oxford University Press, New York, 1995) p. 476Google Scholar
  68. 68.
    G.S. Grest, Adv. Polym. Sci. 138, 149 (1999)CrossRefGoogle Scholar
  69. 69.
    M. Murat, G.S. Grest, Macromolecules 22, 4054 (1989)ADSCrossRefGoogle Scholar
  70. 70.
    G.S. Grest, M. Murat, Macromolecules 26, 3108 (1993)ADSCrossRefGoogle Scholar
  71. 71.
    G.S. Grest, Macromolecules 27, 418 (1994)ADSCrossRefGoogle Scholar
  72. 72.
    S.K. Das, J. Horbach, K. Binder, J. Chem. Phys. 119, 1547 (2003)ADSCrossRefGoogle Scholar
  73. 73.
  74. 74.
    W.F. van Gunsteren, H.J.C. Berendsen, Mol. Simul. 1, 173 (1988)CrossRefGoogle Scholar
  75. 75.
    L.D. Landau, E.M. Lifshitz, Statistical Physics (Pergamon Press, Oxford, 1959)Google Scholar
  76. 76.
    F.H. Stillinger, J. Chem. Phys. 38, 1486 (1963)ADSCrossRefGoogle Scholar
  77. 77.
    P.-Y. Lai, K. Binder, J. Chem. Phys. 97, 586 (1992)ADSCrossRefGoogle Scholar
  78. 78.
    G.S. Grest, M. Murat, Macromolecules 26, 3108 (1993)ADSCrossRefGoogle Scholar
  79. 79.
    C. Yeung, A.C. Balazs, D. Jasnow, Macromolecules 26, 1914 (1993)ADSCrossRefGoogle Scholar
  80. 80.
    H. Tang, I. Szleifer, Europhys. Lett. 28, 19 (1994)ADSCrossRefGoogle Scholar
  81. 81.
    M.A. Carignano, I. Szleifer, J. Chem. Phys. 100, 3210 (1994)ADSCrossRefGoogle Scholar
  82. 82.
    M. Müller, Phys. Rev. E 65, 030802(R) (2002)Google Scholar
  83. 83.
    L. Wenning, M. Müller, K. Binder, Europhys. Lett. 71, 639 (2005)ADSCrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  • P. E. Theodorakis
    • 1
    • 2
    • 3
    • 4
  • W. Paul
    • 5
  • K. Binder
    • 1
  1. 1.Institut für PhysikJohannes Gutenberg-UniversitätMainzGermany
  2. 2.Faculty of PhysicsUniversity of ViennaViennaAustria
  3. 3.Institute for Theoretical Physics and Center for Computational Materials Science (CMS)Technical University of ViennaViennaAustria
  4. 4.Vienna Computational Materials’ LaboratoryViennaAustria
  5. 5.Institut für PhysikMartin-Luther-Universität Halle-WittenbergHalleGermany

Personalised recommendations