Atomic motions in the αΒ -merging region of 1,4-polybutadiene: A molecular dynamics simulation study

Journal of Chemical Physics

Volumn 128, Issue 22, 2008, Pages

  Narros, A ^a   Arbe, A ^b   Alvarez, F ^a,b   Colmenero, J ^a,b,c   Richter, D ^d  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b CENTRO MIXTO CSIC UPV EHU   (Spain)

^c DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^d FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BUTADIENE; COMPUTER NETWORKS; DYNAMICAL SYSTEMS; HYDROGEN; LITHOGRAPHY; MATHEMATICAL MODELS; MECHANICS; MICROFLUIDICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; NANOFLUIDICS; NONMETALS; QUANTUM CHEMISTRY;

AMERICAN INSTITUTE OF PHYSICS (AIP); ATOMIC MOTIONS; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; COMPUTATIONAL EFFORTS; DIFFUSIVE MOTIONS; DYNAMICAL BEHAVIORS; EXPERIMENTAL OBSERVATIONS; GAUSSIAN BEHAVIOR; HOPPING PROCESSES; LOCAL MOTIONS; MOLECULAR-DYNAMICS (MD) SIMULATIONS; POLYBUTADIENE (PBD); REAL-SPACE; SCATTERING DATA; WIDE TEMPERATURE RANGE;

DYNAMICS;

EID: 45149083617     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2937733     Document Type: Article

References (77)

1. A. Hofmann, A. Alegría, J. Colmenero, L. Willner, E. Buscaglia, and N. Hadjichristidis, Macromolecules 29, 129 (1996).
2. A. Arbe, U. Buchenau, L. Willner, D. Richter, B. Farago, and J. Colmenero, Phys. Rev. Lett. 76, 1872 (1996).
3. A. Arbe, D. Richter, J. Colmenero, and B. Farago, Phys. Rev. E 54, 3853 (1996).
4. S. A. Lusceac, C. Gainaru, M. Vogel, C. Koplin, P. Medick, and E. A. Rössler, Macromolecules 38, 5625 (2005).
5. G. C. Berry and T. G. Fox, Adv. Polym. Sci. 5, 261 (1968).
6. R. Zorn, G. B. McKenna, L. Willner, and D. Richter, Macromolecules 28, 8552 (1995).
7. A. Aouadi, M. J. Lebon, C. Dreyfus, B. Strube, W. Steffen, A. Patkowski, and R. M. Pick, J. Phys.: Condens. Matter 9, 3803 (1997).
8. Y. Ding, V. N. Novikov, and A. P. Sokolov, J. Polym. Sci., Part B: Polym. Phys. 42, 994 (2004).
9. A. P. Sokolov, U. Buchenau, D. Richter, C. Masciovecchio, F. Sette, A. Mermet, D. Fioretto, G. Ruocco, L. Willner, and B. Frick, Phys. Rev. E 60, R2464 (1996).
10. D. Richter, B. Frick, and B. Farago, Phys. Rev. Lett. 61, 2465 (1988).
11. B. Frick, D. Richter, and Cl. Ritter, Europhys. Lett. 9, 557 (1989).
12. B. Frick, B. Farago, and D. Richter, Phys. Rev. Lett. 64, 2921 (1990).
13. D. Richter, R. Zorn, B. Farago, B. Frick, and L. J. Fetters, Phys. Rev. Lett. 68, 71 (1992).
14. R. Zorn, D. Richter, B. Frick, and B. Farago, Physica A 201, 52 (1993).
15. U. Buchenau, A. Wischnewski, D. Richter, and B. Frick, Phys. Rev. Lett. 77, 4035 (1996).
16. R. Zorn, T. Kanaya, T. Kawaguchi, D. Richter, and K. Kaji, J. Chem. Phys. 105, 1189 (1996).
17. S. Kahle, L. Willner, M. Monkenbusch, D. Richter, A. Arbe, J. Colmenero, and B. Frick, Appl. Phys. A: Mater. Sci. Process. 74, 371 (2002).
18. R. Zorn, Phys. Rev. B 55, 6249 (1997).
19. B. Frick, C. Alba-Simionesco, K. H. Andersen, and L. Willner, Phys. Rev. E 67, 051801 (2003).
20. B. Frick, G. Dosseh, A. Cailliaux, and C. Alba-Simionesco, Chem. Phys. 292, 311 (2003).
21. A. Cailliaux, C. Alba-Simionesco, B. Frick, L. Willner, and I. Goncharenko, Phys. Rev. E 67, 010802 (2003).
22. A. Narros, A. Arbe, F. Alvarez, J. Colmenero, R. Zorn, W. Schweika, and D. Richter, Macromolecules 38, 9847 (2005).
23. J. Colmenero, A. Arbe, F. Alvarez, A. Narros, M. Monkenbusch, and D. Richter, Europhys. Lett. 71, 262 (2005).
24. Y. Li and W. L. Mattice, Macromolecules 25, 4942 (1992).
25. E.-G. Kim, S. Misra, and W. L. Mattice, Macromolecules 26, 3432 (1993).
26. R. H. Gee and R. H. Boyd, J. Chem. Phys. 101, 8028 (1994).
27. G. D. Smith, W. Paul, M. Monkenbusch, L. Willner, D. Richter, X. H. Qiu, and M. D. Ediger, Macromolecules 32, 8857 (1999).
28. E. G. Kim and W. M. Mattice, J. Chem. Phys. 117, 2389 (2002).
29. O. Okada and H. Furuya, Polymer 43, 971 (2002).
30. P. Gestoso, E. Nicol, M. Doxastakis, and D. N. Theodorou, Macromolecules 36, 6925 (2003).
31. G. D. Smith, D. Bedrov, and W. Paul, J. Chem. Phys. 121, 4961 (2004).
32. D. Bedrov, G. D. Smith, and W. Paul, Phys. Rev. E 70, 011804 (2004).
33. J. Colmenero, F. Alvarez, A. Narros, A. Arbe, M. Monkenbusch, D. Richter, and B. Farago, CP708, Slow Dynamics in Complex Systems: Third International Symposium, 2004, edited by, M. Tokuyama, and, I. Oppenheim, AIP, New York, p. 655.
34. G. Tsolou, V. G. Mavrantzas, and D. N. Theodorou, Macromolecules 38, 1478 (2005).
35. W. Paul, D. Bedrov, and G. D. Smith, Phys. Rev. E 74, 021501 (2006).
36. G. D. Smith and D. Bedrov, J. Polym. Sci., Part B: Polym. Phys. 45, 627 (2007).
37. W. Götze, in Liquids, Freezing, Glass Transition, edited by, J. P. Hansen, D. Levesque, and, J. Zinn-Justin, (North-Holland, Amsterdam, 1991), p. 287.
38. J. Colmenero, A. Narros, F. Alvarez, A. Arbe, and A. J. Moreno, J. Phys.: Condens. Matter 19, 205127 (2007).
39. H. Sun, J. Comput. Chem. 0192-8651 10.1002/jcc.540150708 15, 752 (1994); H. Sun, S. J. Mumby, J. R. Maple, and A. T. Hagler, J. Am. Chem. Soc. 0002-7863 10.1021/ja00086a030 116, 2978 (1994); H. Sun, Macromolecules 0024-9297 10.1021/ma00107a006 28, 701 (1995); H. Sun, Macromolecules 0024-9297 10.1021/ma00074a014 26, 5924 (1994); H. Sun, S. J. Mumby, J. R. Maple, and A. T. Hagler, J. Phys. Chem. 99, 5873 (1995).
40. See, for example: H. Sun, J. Phys. Chem. B 102, 7338 (1998); http://www.accelrys.com/doc
41. D. N. Theodorou and U. W. Suter, Macromolecules 18, 1467 (1985).
42. D. N. Theodorou and U. W. Suter, Macromolecules 19, 379 (1986).
43. T. Springer, Quasielastic Neutron Scattering for the Investigation of Diffusive Motions in Solids, Liquids, Springer Tracts in Modern Physics Vol. 64 (Springer-Verlag, Berlin, 1972).
44. A. Rahman, K. S. Singwi, and A. Sjölander, Phys. Rev. 126, 986 (1962).
45. S. W. Lovesey, Theory of Neutron Scattering from Condensed Matter (Clarendon, Oxford, 1984).
46. M. B́e, Quasielastic Neutron Scattering (Adam Hilger, Bristol, 1988).
47. G. L. Squires, Introducction to the Theory of Thermal Neutron Scattering (Dover, New York, 1996).
48. F. Mezei, Neutron Spin Echo, Lecture Notes in Physics Vol. 28 (Springer-Verlag, Heidelberg, 1980).
49. D. Richter, M. Monkenbusch, A. Arbe, and J. Colmenero, Neutron Spin Echo Investigations on Polymer Dynamics, Advances in Polymer Science Vol. 174 (Springer, Berlin, 2005).
50. J. Colmenero, A. Arbe, D. Richter, B. Farago, and M. Monkenbusch, in Neutron Spin Echo Spectroscopy. Basics, Trends and Applications, edited by, F. Mezei, C. Pappas, and, T. Gutberlet, (Springer, Berlin, 2003), p. 268.
51. A. Arbe, J. Colmenero, F. Alvarez, M. Monkenbusch, D. Richter, B. Farago, and B. Frick, Phys. Rev. E 67, 051802 (2003).
52. A. Narros, F. Alvarez, A. Arbe, J. Colmenero, D. Richter, and B. Farago, J. Chem. Phys. 121, 3282 (2004).
53. A.-C. Genix, A. Arbe, F. Alvarez, J. Colmenero, B. Farago, A. Wischnewski, and D. Richter, Macromolecules 39, 6260 (2006).
54. S. Mossa, R. Di Leonardo, G. Ruocco, and M. Sampoli, Phys. Rev. E 62, 612 (2000).
55. A. Soldera and Y. Grohens, Polymer 45, 1307 (2004).
56. The assumption of simultaneous occurrence of statistically independent processes was also made in a previous work on the dynamics of 1,4-PB in the αΒ -merging region (Ref.) based in the ansatz proposed by Williams [see, e.g., G. Williams, Adv. Polym. Sci. 0065-3195 33, 60 (1979)]. This ansatz was also successfully applied to results on several systems [F. Alvarez, A. Hoffman, A. Alegría, and J. Colmenero, J. Chem. Phys. 0021-9606 10.1063/1.471919 105, 432 (1996); R. Bergman, F. Alvarez, A. Alegría, and J. Colmenero, J. Chem. Phys. 0021-9606 10.1063/1.477376 109, 7546 (1998); A. Kudlik, C. Tschirwitz, T. Blochowitz, S. Benkhof, and E. Rössler, J. Non-Cryst. Solids 0022-3093 235-237, 406 (1998); D. Gómez, A. Alegría, A. Arbe, and J. Colmenero, Macromolecules 287, 503 (2001)].
57. J. Colmenero, A. Alegría, A. Arbe, and B. Frick, Phys. Rev. Lett. 69, 478 (1992).
58. A. Arbe, J. Colmenero, M. Monkenbusch, and D. Richter, Phys. Rev. Lett. 81, 590 (1998).
59. B. Frick and D. Richter, Science 267, 1939 (1995).
60. F. Fujara and W. Petry, Europhys. Lett. 4, 921 (1987).
61. W. Knaak, F. Mezei, and B. Farago, Europhys. Lett. 7, 529 (1988).
62. W. Doster, S. Cusack, and W. Petry, Phys. Rev. Lett. 65, 1080 (1990).
63. E. Bartsch, O. Debus, F. Fujara, M. Kiebel, H. Sillescu, and W. Petry, Ber. Bunsenges. Phys. Chem. 95, 1146 (1991).
64. B. Frick, R. Zorn, D. Richter, and B. Farago, J. Non-Cryst. Solids 131-133, 169 (1991).
65. T. Kanaya, K. Kaji, and K. Inoue, Macromolecules 24, 1826 (1991).
66. J. Wuttke, M. Kiebel, E. Bartsch, F. Fujara, W. Petry, and H. Sillescu, Z. Phys. B: Condens. Matter 91, 357 (1993).
67. J. Colmenero, A. Arbe, and A. Alegría, Phys. Rev. Lett. 71, 2603 (1993).
68. J. Colmenero and A. Arbe, Phys. Rev. B 57, 13508 (1998).
69. B. Farago, A. Arbe, J. Colmenero, R. Faust, U. Buchenau, and D. Richter, Phys. Rev. E 65, 051803 (2002).
70. A. Arbe, A. Moral, A. Alegría, J. Colmenero, W. Pyckhout-Hintzen, D. Richter, B. Farago, and B. Frick, J. Chem. Phys. 117, 1336 (2002).
71. W. Götze and R. Haussmann, Z. Phys. B: Condens. Matter 72, 403 (1988).
72. M. Sperl, Phys. Rev. E 68, 031405 (2003).
73. V. Krakoviack, Phys. Rev. Lett. 94, 065703 (2005).
74. F. Sciortino, P. Tartaglia, and E. Zaccarelli, Phys. Rev. Lett. 91, 268301 (2003).
75. A. J. Moreno and J. Colmenero, J. Chem. Phys. 124, 184906 (2006).
76. A. J. Moreno and J. Colmenero, Phys. Rev. E 74, 021409 (2006).
77. A. J. Moreno and J. Colmenero, J. Chem. Phys. 125, 164507 (2006).