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No Access Submitted: 04 February 2005 Accepted: 31 March 2005 Published Online: 17 June 2005

  • Topological coarse graining of polymer chains using wavelet-accelerated Monte Carlo. II. Self-avoiding chains

J. Chem. Phys. 122, 234902 (2005); https://doi.org/10.1063/1.1924481
Ahmed E. Ismail, George Stephanopoulos, and Gregory C. Rutledgea)
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  • Ahmed E. Ismail
  • George Stephanopoulos
  • Gregory C. Rutledge
  • See also: The Journal of Chemical Physics 122 (23), 234901
    • ABSTRACT
    In the preceding paper [A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos J. Chem. Phys. (in press)] we introduced wavelet-accelerated Monte Carlo (WAMC), a coarse-graining methodology based on the wavelet transform, as a method for sampling polymer chains. In the present paper, we extend our analysis to consider excluded-volume effects by studying self-avoiding chains. We provide evidence that the coarse-grained potentials developed using the WAMC method obey phenomenological scaling laws, and use simple physical arguments for freely jointed chains to motivate these laws. We show that coarse-grained self-avoiding random walks can reproduce results obtained from simulations of the original, more-detailed chains to a high degree of accuracy, in orders of magnitude less time.

    ACKNOWLEDGMENTS

    This work was supported by the Department of Energy Computational Science Graduate Fellowship Program of the Office of Scientific Computing and Office of Defense Programs in the Department of Energy under Contract No. DE-FG02-97ER25308. This work was also supported by the Engineering Research Centers Program of the National Science Foundation under NSF Award No. EEC-9731680. Any opinions, findings, conclusions, or recommendations expressed in this material are those of the authors and do not necessarily reflect those of the National Science Foundation.

    REFERENCES
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    1. 1. A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos, J. Chem. Phys. 122, 234901 (2005). Google ScholarScitation
    2. 2. W. Tschöp, K. Kremer, J. Batoulis, T. Bürger, and O. Hahn, Acta Polym. https://doi.org/10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61>3.3.CO;2-M 49, 61 (1998). Google ScholarCrossref
    3. 3. W. Tschöp, K. Kremer, O. Hahn, J. Batoulis, and T. Bürger, Acta Polym. https://doi.org/10.1002/(SICI)1521-4044(199802)49:2/3<75::AID-APOL75>3.3.CO;2-X 49, 75 (1998). Google ScholarCrossref
    4. 4. O. Hahn, L. Delle Site, and K. Kremer, Macromol. Theory Simul. https://doi.org/10.1002/1521-3919(20010401)10:4<288::AID-MATS288>3.0.CO;2-7 10, 288 (2001). Google ScholarCrossref
    5. 5. C. F. Abrams and K. Kremer, Macromolecules https://doi.org/10.1021/ma0213495 36, 260 (2003). Google ScholarCrossref, ISI
    6. 6. I. Carmesin and K. Kremer, Macromolecules https://doi.org/10.1021/ma00187a030 21, 2819 (1988). Google ScholarCrossref, ISI
    7. 7. W. Paul, K. Binder, D. W. Heerman, and K. Kremer, J. Chem. Phys. https://doi.org/10.1063/1.461346 95, 7726 (1991). Google ScholarScitation
    8. 8. Y. Rouault, B. Dunweg, J. Baschnagel, and K. Binder, Polymer https://doi.org/10.1016/0032-3861(96)81102-5 37, 297 (1996). Google ScholarCrossref
    9. 9. M. Müller, Macromol. Theory Simul. https://doi.org/10.1002/(SICI)1521-3919(19990701)8:4<343::AID-MATS343>3.0.CO;2-F 8, 343 (1999). Google ScholarCrossref
    10. 10. C. W. Yong and P. G. Higgs, Macromolecules https://doi.org/10.1021/ma981691a 32, 5062 (1999). Google ScholarCrossref
    11. 11. M. Müller, K. Binder, and L. Schäfer, Macromolecules https://doi.org/10.1021/ma991932u 33, 4568 (2000). Google ScholarCrossref, ISI
    12. 12. R. F. Rapold and W. L. Mattice, Macromolecules https://doi.org/10.1021/ma9513628 29, 2457 (1996). Google ScholarCrossref
    13. 13. P. Doruker and W. L. Mattice, Macromolecules https://doi.org/10.1021/ma970297u 30, 5520 (1997). Google ScholarCrossref
    14. 14. T. Haliloglu, J. H. Cho, and W. L. Mattice, Macromol. Theory Simul. https://doi.org/10.1002/(SICI)1521-3919(19981101)7:6<613::AID-MATS613>3.3.CO;2-9 7, 613 (1998). Google ScholarCrossref
    15. 15. P. Doruker and W. L. Mattice, Macromol. Theory Simul. https://doi.org/10.1002/(SICI)1521-3919(19990901)8:5<463::AID-MATS463>3.0.CO;2-0 8, 463 (1999). Google ScholarCrossref
    16. 16. M. Murat and K. Kremer, J. Chem. Phys. https://doi.org/10.1063/1.475835 108, 4340 (1998). Google ScholarScitation, ISI
    17. 17. A. A. Louis, P. G. Bolhuis, J.-P. Hansen, and E. J. Meijer, Phys. Rev. Lett. https://doi.org/10.1103/PhysRevLett.85.2522 85, 2522 (2000). Google ScholarCrossref, ISI
    18. 18. A. A. Louis, P. G. Bolhuis, and J.-P. Hansen, Phys. Rev. E https://doi.org/10.1103/PhysRevE.62.7961 62, 7961 (2000). Google ScholarCrossref, ISI
    19. 19. P. G. Bolhuis, A. A. Louis, and J. P. Hansen, Phys. Rev. E https://doi.org/10.1103/PhysRevE.64.021801 64, 021801 (2001). Google ScholarCrossref
    20. 20. P. G. Bolhuis, A. A. Louis, J. P. Hansen, and E. J. Meijer, J. Chem. Phys. https://doi.org/10.1063/1.1344606 114, 4296 (2001). Google ScholarScitation, ISI
    21. 21. V. Krakoviack, J. P. Hansen, and A. A. Louis, Europhys. Lett. https://doi.org/10.1209/epl/i2002-00605-7 58, 53 (2002). Google ScholarCrossref
    22. 22. F. Eurich and P. Maass, J. Chem. Phys. https://doi.org/10.1063/1.1337043 114, 7655 (2001). Google ScholarScitation, ISI
    23. 23. P. Español, Phys. Rev. E https://doi.org/10.1103/PhysRevE.52.1734 52, 1734 (1995). Google ScholarCrossref, ISI
    24. 24. P. Español, Phys. Rev. E https://doi.org/10.1103/PhysRevE.53.1572 53, 1572 (1996). Google ScholarCrossref, ISI
    25. 25. P. Español, Phys. Rev. E https://doi.org/10.1103/PhysRevE.57.2930 57, 2930 (1998). Google ScholarCrossref, ISI
    26. 26. A. G. Schlijper, P. J. Hoogerbrugge, and C. W. Manke, J. Rheol. https://doi.org/10.1122/1.550713 39, 567 (1995). Google ScholarCrossref, ISI
    27. 27. P. V. Coveney and K. E. Novik, Phys. Rev. E https://doi.org/10.1103/PhysRevE.54.5134 54, 5134 (1996). Google ScholarCrossref
    28. 28. C. A. Marsh and J. M. Yeomans, Europhys. Lett. https://doi.org/10.1209/epl/i1997-00183-2 37, 511 (1997). Google ScholarCrossref
    29. 29. C. A. Marsh, G. Backx, and M. H. Ernst, Europhys. Lett. https://doi.org/10.1209/epl/i1997-00260-6 38, 411 (1997). Google ScholarCrossref
    30. 30. C. A. Marsh, G. Backx, and M. H. Ernst, Phys. Rev. E https://doi.org/10.1103/PhysRevE.56.1676 56, 1676 (1997). Google ScholarCrossref, ISI
    31. 31. C. A. Marsh and P. V. Coveney, J. Phys. A https://doi.org/10.1088/0305-4470/31/31/003 31, 6561 (1998). Google ScholarCrossref
    32. 32. E. G. Flekkøy and P. V. Coveney, Phys. Rev. Lett. https://doi.org/10.1103/PhysRevLett.83.1775 83, 1775 (1999). Google ScholarCrossref
    33. 33. E. G. Flekkøy, P. V. Coveney, and G. De Fabritiis, Phys. Rev. E https://doi.org/10.1103/PhysRevE.62.2140 62, 2140 (2000). Google ScholarCrossref
    34. 34. R. De Groot, J. Chem. Phys. https://doi.org/10.1063/1.1574800 118, 11265 (2003). Google ScholarScitation
    35. 35. G. Pan and C. W. Manke, Int. J. Mod. Phys. B 17, 231 (2003). Google ScholarCrossref
    36. 36. T. Shardlow, SIAM J. Sci. Comput. (USA) https://doi.org/10.1137/S1064827501392879 24, 1267 (2003). Google ScholarCrossref
    37. 37. H. Yamakawa, Modern Theory of Polymer Solutions (Harper & Row, New York, 1971). Google Scholar
    38. 38. B. D. Hughes, Random Walks and Random Environments (Oxford, New York, 1995). Google Scholar
    39. 39. M. Lal, Mol. Phys. 17, 57 (1969). Google ScholarCrossref, ISI
    40. 40. N. Madras and A. D. Sokal, J. Stat. Phys. https://doi.org/10.1007/BF01022990 50, 109 (1988). Google ScholarCrossref, ISI
    41. 41. T. Kennedy, J. Stat. Phys. https://doi.org/10.1023/A:1013750203191 106, 407 (2002). Google ScholarCrossref, ISI
    42. 42. See EPAPS Document No. E-JCPSA6-122-518523 for additional figures. This document can be reached via a direct line in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html). Google Scholar
    43. 43. A. E. Ismail, G. C. Rutledge, and G. Stephanopoulos, J. Chem. Phys. https://doi.org/10.1063/1.1543581 118, 4414 (2003). Google ScholarScitation, ISI
    44. 44. A. E. Ismail, G. Stephanopoulos, and G. C. Rutledge, J. Chem. Phys. https://doi.org/10.1063/1.1543582 118, 4424 (2003). Google ScholarScitation, ISI
    45. 45. P.-G. de Gennes, Scaling Concepts in Polymer Physics (Cornell University Press, New York, 1979). Google Scholar
    46. 46. K. F. Freed, Renormalization Group Theory of Macromolecules (Wiley, New York, 1987). Google Scholar
    47. 47. G. Strang and T. Nguyen, Wavelets and Filter Banks (Wellesley-Cambridge, Cambridge, MA, 1996). Google Scholar
    48. 48. H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. https://doi.org/10.1063/1.457480 91, 461 (1989). Google ScholarScitation, ISI
    49. 49. M. T. Feldmann, Ph.D. thesis, California Institute of Technology, 2002. Google Scholar
    50. 50. M. T. Feldmann, D. R. Kent IV, R. P. Muller, and W. A. Goddard III, J. Comput. Chem. (submitted). Google Scholar
    1. © 2005 American Institute of Physics.

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