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Integral equation theory for athermal solutions of linear polymers

J. Chem. Phys. 121, 11432 (2004); doi:10.1063/1.1814977

Issue Date: 8 December 2004

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Avik P. Chatterjee
Department of Chemistry, SUNY-ESF, 121 Edwin C. Jahn Laboratory, Syracuse, New York 13210
An integral equation model is developed for athermal solutions of flexible linear polymers with particular reference to good solvent conditions. Results from scaling theory are used in formulating form factors for describing the single chain structure, and the impact of solvent quality on the chain fractal dimension is accounted for. Calculations are performed within the stringlike implementation of the polymer reference interaction site model with blobs (as opposed to complete chains) treated as the constituent structural units for semidilute solutions. Results are presented for the second virial coefficient between polymer coils and the osmotic compressibility as functions of the chain length and polymer volume fraction, respectively. Findings from this model agree with results from scaling theory and experimental measurements, as well as with an earlier investigation in which self-avoiding chains were described using Gaussian form factors with a chain length and concentration-dependent effective statistical segment length. The volume fractions at the threshold for connectedness percolation are evaluated within a coarse-grained closure relation for the connectedness Ornstein-Zernike equation. Results from these calculations are consistent with the usual interpretation of the semidilute crossover concentration for model solutions of both ideal and swollen polymer coils. ©2004 American Institute of Physics.
History: Received 1 July 2004; accepted 20 September 2004
Permalink: http://link.aip.org/link/?JCPSA6/121/11432/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.25.Hq
    Structure of macromolecular and polymer solutions, and polymer melts; swelling
  • 65.20.+w
    Thermal properties of liquids: heat capacity, thermal expansion, etc
  • 64.30.+t
    Equations of state of specific substances
  • 61.41.+e
    Structure of polymers, elastomers, and plastics
  • 02.30.Rz
    Integral equations
  • YEAR: 2004

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (37)
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  1. R. Kniewske and W. M. Kulicke, Makromol. Chem. 184, 2173 (1983).
  2. B. Appelt and G. Meyerhoff, Macromolecules 13, 657 (1980).
  3. K. Huber, S. Bantle, P. Lutz, and W. Burchard, Macromolecules 18, 1461 (1985).
  4. G. C. Berry, J. Chem. Phys. 44, 4550 (1966).
  5. Y. Einaga, F. Abe, and H. Yamakawa, Macromolecules 26, 6243 (1993).
  6. S. Bantle, M. Schmidt, and W. Burchard, Macromolecules 15, 1604 (1982).
  7. I. Noda, N. Kato, T. Kitano, and M. Nagasawa, Macromolecules 14, 668 (1981).
  8. W. Tokuhara, M. Osa, T. Yoshizaki, and H. Yamakawa, Macromolecules 36, 5311 (2003).
  9. P. G. de Gennes, Scaling Concepts in Polymer Physics (Cornell University Press, Ithaca, 1979).
  10. M. Muthukumar and S. F. Edwards, J. Chem. Phys. 76, 2720 (1982).
  11. T. Ohta and Y. Oono, Phys. Lett. 89B, 460 (1982).
  12. W. W. Graessley, Polymeric Liquids and Networks: Structure and Properties (Taylor and Francis, New York, 2004).
  13. A. P. Chatterjee and K. S. Schweizer, Macromolecules 31, 2353 (1998).
  14. D. Chandler, in Equilibrium Theory of Polyatomic Fluids, Studies in Statistical Mechanics Vol. VIII, edited by E. W. Montroll and J. L. Lebowitz (North-Holland, Amsterdam, 1982), p. 274.
  15. K. S. Schweizer and J. G. Curro, Adv. Chem. Phys. 98, 1 (1997).
  16. M. Fuchs and K. S. Schweizer, J. Chem. Phys. 106, 347 (1997).
  17. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids (Oxford University Press, Oxford, 1984), Vol. 1.
  18. A. Yethiraj and K. S. Schweizer, J. Chem. Phys. 97, 5927 (1992);
    19. 98, 9080 (1993).
  19. D. Stauffer and A. Aharony, Introduction to Percolation Theory (Taylor and Francis, London, 1991).
  20. A. P. Chatterjee and K. S. Schweizer, J. Chem. Phys. 109, 10464 (1998);
    21. 109, 10477 (1998).
  21. M. Fuchs and K. S. Schweizer, J. Phys.: Condens. Matter 14, R239 (2002).
  22. Y. L. Chen, K. S. Schweizer, and M. Fuchs, J. Chem. Phys. 118, 3880 (2003).
  23. X. Wang and A. P. Chatterjee, J. Chem. Phys. 119, 12629 (2003).
  24. E. Eisenriegler, A. Hanke, and S. Dietrich, Phys. Rev. E 54, 1134 (1996).
  25. R. P. Sear, J. Phys. II 7, 877 (1997).
  26. J. F. Joanny, J. Phys. (France) 49, 1981 (1988).
  27. A. Coniglio, U. de Angelis, and A. Forlani, J. Phys. A 10, 1123 (1977).
  28. K. Leung and D. Chandler, J. Stat. Phys. 63, 837 (1991).
  29. P. G. Khalatur, L. V. Zherenkova, and A. R. Khokhlov, Physica A 247, 205 (1997).
  30. X. Wang and A. P. Chatterjee, J. Chem. Phys. 118, 10787 (2003).
  31. M. Daoud, J. P. Cotton, B. Farnoux et al., Macromolecules 8, 804 (1975).
  32. E. Raspaud, D. Lairez, and M. Adam, Macromolecules 28, 927 (1995).
  33. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1986).
  34. C. J. Grayce and K. S. Schweizer, J. Chem. Phys. 100, 6846 (1994).
  35. T. DeSimone, S. Demoulini, and R. M. Stratt, J. Chem. Phys. 85, 391 (1986).
  36. Y. C. Chiew and E. D. Glandt, J. Phys. A 22, 3969 (1989).
  37. A. P. Chatterjee, J. Chem. Phys. 113, 9310 (2000).

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