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Micellar crystals in solution from molecular dynamics simulations

J. Chem. Phys. 128, 184906 (2008); doi:10.1063/1.2913522

Published 14 May 2008

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J. A. Anderson,1 C. D. Lorenz,2 and A. Travesset1
1Department of Physics and Astronomy and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA
2Materials Research Group, Engineering Division, King's College, London Strand, London WC2R 2LS, United Kingdom
Polymers with both soluble and insoluble blocks typically self-assemble into micelles, which are aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing concentration, these micelles often form gels that exhibit crystalline order in many systems. In this paper, we present a study of both the dynamics and the equilibrium properties of micellar crystals of triblock polymers using molecular dynamics simulations. Our results show that equilibration of single micelle degrees of freedom and crystal formation occur by polymer transfer between micelles, a process that is described by transition state theory. Near the disordered (or melting) transition, bcc lattices are favored for all triblocks studied. Lattices with fcc ordering are also found but only at lower kinetic temperatures and for triblocks with short hydrophilic blocks. Our results lead to a number of theoretical considerations and suggest a range of implications to experimental systems with a particular emphasis on Pluronic polymers. ©2008 American Institute of Physics
History: Received 17 January 2008; accepted 2 April 2008; published 14 May 2008
Permalink: http://link.aip.org/link/?JCPSA6/128/184906/1
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0021-9606 (print)   1089-7690 (online)
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REFERENCES (44)
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  1. Amphiphilic block copolymers: Self-assembly and applications, edited by P. Alexandridis and B. Lindman (Elsevier, Amsterdam, 2000).
  2. C. N. Likos, Soft Matter 2, 478 (2006).
  3. G. Wanka, H. Hoffmann, and W. Ulbricht, Macromolecules 27, 4145 (1994).
  4. B. Chu, Langmuir 11, 414 (1995).
  5. K. Mortensen, Colloids Surf., A 183, 277 (2001).
  6. K. Mortensen, W. Brown, and E. Jorgensen, Macromolecules 27, 5654 (1994).
  7. G. A. McConnell, A. P. Gast, J. S. Huang, and S. D. Smith, Phys. Rev. Lett. 71, 2102 (1993).
  8. G. A. McConnell and A. Gast, Phys. Rev. E 54, 5447 (1996).
  9. J. Bang, T. P. Lodge, X. Wang, K. L. Brinker, and W. R. Burghardt, Phys. Rev. Lett. 89, 215505 (2002).
  10. T. P. Lodge, B. Pudil, and K. J. Hanley, Macromolecules 35, 4707 (2002).
  11. T. P. Lodge, J. BangMoon, J. Park, and K. Char, Phys. Rev. Lett. 92, 145501 (2004).
  12. T. P. Lodge and J. Bang, Phys. Rev. Lett. 93, 245701 (2004).
  13. B. A. C. van Vlimmeren, N. M. Maurits, A. V. Zvelindovsky, G. J. A. Sevink, and J. G. E. M. Fraaije Macromolecules 32, 646 (1999).
  14. Y. M. Lam and G. Goldbeck-Wood, Polymer 44, 3593 (2003).
  15. X. Zhang, S. Yuan, and J. Wu, Macromolecules 39, 6631 (2006).
  16. P. Ziherl and R. D. Kamien, J. Phys. Chem. B 105, 10147 (2001).
  17. G. M. Grason, J. Chem. Phys. 126, 114904 (2007).
  18. J. Anderson and A. Travesset, Macromolecules 39, 5143 (2006).
  19. V. Ortiz, S. O. Nielsen, M. L. Klein, and D. E. Discher, J. Polym. Sci., Part B: Polym. Phys. 44, 1907 (2006).
  20. S. J. Plimpton, J. Comput. Phys. 117, 1 (1995).
  21. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
  22. D. Bedrov, C. Ayyagari, and G. D. Smith, J. Chem. Theory Comput. 2, 598 (2006).
  23. K. Schmidt-Rohr, J. Appl. Crystallogr. 40, 16 (2007).
  24. B. M. Mladek, P. Charbonneau, and D. Frenkel, Phys. Rev. Lett. 99, 235702 (2007).
  25. W. L. DeLano, The PYMOL Molecular Graphics System, 2002 (http://www.pymol.org).
  26. D. Frenkel and B. Smit, Understanding Molecular Simulations (Academic, San Diego, 2002).
  27. M. Doi and S. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 2001).
  28. P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, Phys. Rev. B 28, 784 (1983).
  29. C. Kittel, Introduction to Solid State Physics (Wiley, Hoboken, NJ, 2005).
  30. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
  31. A. Semenov, Sov. Phys. JETP 61, 733 (1985).
  32. M. Watzlawek, C. N. Likos, and H. Lowen, Phys. Rev. Lett. 82, 5289 (1999).
  33. S. Alexander and J. McTague, Phys. Rev. Lett. 41, 702 (1978).
  34. B. Groh and B. Mulder, Phys. Rev. E 59, 5613 (1999).
  35. W. Klein, Phys. Rev. E 64, 056110 (2001).
  36. W. Ostwald, Z. Phys. Chem. (Leipzig) 22, 289 (1897).
  37. L. Leibler, Macromolecules 13, 1602 (1980).
  38. C. Marques and M. Cates, Europhys. Lett. 13, 267 (1990).
  39. R. K. Prud'homme, G. Wu, and D. K. Schneider, Langmuir 12, 4651 (1996).
  40. K. Mortensen and Y. Talmon, Macromolecules 28, 8829 (1995).
  41. T. Liu and B. Chu, J. Appl. Crystallogr. 33, 727 (2000).
  42. Y. Li, T. Shi, Z. Sun, L. An, and Q. Huang, J. Phys. Chem. B 110, 26424 (2006).
  43. D. Pozzo and L. Walker, Colloids Surf., A 294, 117 (2007).
  44. D. Enlow, A. Rawal, M. Kanapathipillai, K. Schmidt-Rohr, S. Mallapragada, C.-T. Lo, P. Thiyagarajan, and M. Akinc, J. Mater. Chem. 16, 1570 (2007).

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