Efficient continuum model for simulating polymer blends and copolymers

Journal of Chemical Physics

Volumn 105, Issue 23, 1996, Pages 10583-10594

  Grest, Gary S ^a   Lacasse, Martin D ^a   Kremer, Kurt ^b,c   Gupta, Anshu M ^d,e  

^a EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

^c MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^d UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^e UNILEVER RESEARCH VLAARDINGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001408596     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472978     Document Type: Article

References (45)

1. P. Flory, Principles of Polymer Chemistry (Cornell University Press, Ithaca, 1953).
2. K. Binder, Adv. Polym. Sei. 112, 181 (1994).
3. K. Binder, in Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by K. Binder (Oxford University Press, New York, 1995), p. 356.
4. A. Weyersberg and T. A. Vilgis, Phys. Rev. E 48, 377 (1993).
5. F. S. Bates and G. H. Fredrickson, Annu. Rev. Phys. Chem. 41, 525 (1990).
6. F. S. Bates, Science 251, 898 (1991).
7. R. G. Larson, Macromolecules 27,4198 (1994);
8. Mol. Sim. 13, 321 (1994).
9. B. Smit, Phys. Rev. A 37, 3431 (1988).
10. J. Stecki and S. Toxvaerd, J. Chem. Phys. 103, 4352 (1995).
11. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, New York, 1986).
12. K. Kremer and G. S. Grest, J. Chem. Phys. 92,5057 (1990);
13. 94, 4103(E) (1991).
14. K. Kremer and G. S. Grest, J. Chem. Soc. Faraday Trans. 88, 1707 (1992).
15. K. Kremer and G. S. Grest, in Ref. 3, p. 194.
16. G. S. Grest and M. Murat, in Ref. 3, p. 476.
17. E. R. Duering, K. Kremer, and G. S. Grest, Phys. Rev. Lett. 67,3531 (1991);
18. J. Chem. Phys. 101, 8169 (1994).
19. D. Henderson and P. J. Leonard, in Physical Chemistry An Advance Treatise, edited by H. Eyring, D. Henderson, and W. Jost (Academic, New York, 1971),Vol. VIIIB, p. 413.
20. M. D. Gehlsen et al., Phys. Rev. Lett. 68, 2452 (1992).
21. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
22. J. G. Berryman, Phys. Rev. A 27, 1053 (1982).
23. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
24. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
25. A. Sariban and K. Binder, J. Chem. Phys. 86, 5859 (1987).
26. A. Sariban and K. Binder, Macromolecules 21, 711 (1988).
27. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989).
28. H.-P. Deutsch, J. Stat. Phys. 67, 1039 (1992).
29. K. Binder and D. W. Heermann, Monte Carlo Simulation in Statistical Physics, Solid-State Sciences Vol. 80 (Springer, Berlin, 1988).
30. A. Yethiraj and K. S. Schweizer, J. Chem. Phys. 97,5927 (1992);
31. 98, 9080 (1993).
32. H.-P. Deutsch and K. Binder, Macromolecules 25, 6214 (1992).
33. H.-P. Deutsch and K. Binder, J. Phys. II France 3, 1049 (1993).
34. D. Schwahn, K. Mortensen, and H. Yee-Madeira, Phys. Rev. Lett. 58, 1544 (1987).
35. F. S. Bates et al, Phys. Rev. Lett. 65, 1893 (1990).
36. H. C. Longuet-Higgins, Proc. R. Soc. London Ser. A 205, 247 (1951).
37. Such a more elaborate discussion will be presented in a separate publication.
38. S. K. Kumar and J. D. Weinhold, Phys. Rev. Lett. 77, 1512 (1996).
39. BT.
40. A. Halperin, M. Tirrell, and T. P. Lodge, Adv. Polym. Sei. 100,31 (1991).
41. H. Fried and K. Binder, Europhys. Lett. 16,237 (1991);
42. J. Chem. Phys. 94, 8349 (1991).
43. s(t) does depend on the frequency of attempted relabeling of the mers. The results presented here are for an average time between attempted relabeling of 1600Δt or one chain every 2 time steps. Since this exchange is much faster than simple diffusion in relaxing these concentration fluctuations, the relaxation time is sensitive to the attempt frequency, particularly far from the ODT. Near the ODT, the number of successful exchanges decreases dramatically and the relaxation time is less sensitive to the exchange frequency.
44. M.-D. Lacasse and G. S. Grest (unpublished).
45. M. Müller, K. Binder, and W. Oed, J. Chem. Soc. Faraday Trans. 91, 2369 (1995).