Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends

Macromolecules

Volumn 40, Issue 8, 2007, Pages 2904-2914

  Peristeras, Loukas D ^a   Rissanou, Anastassia N ^a   Economou, Ioannis G ^a   Theodorou, Doros N ^a,b  

^a INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY   (Greece)

^b NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MICROSCOPIC EXAMINATION; MOLECULAR STRUCTURE; MONTE CARLO METHODS; POLYOLEFINS; THERMODYNAMIC PROPERTIES;

BLEND COMPOSITION; LONG CHAIN MOLECULES; MOLECULAR SIMULATION; POLYOLEFIN BLENDS;

POLYMER BLENDS;

EID: 34247573382     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma0627121     Document Type: Article

References (40)

1. Manson, J. A.; Sperling, L. H. Polymer Blends and Composites; Plenum Press: New York, 1976.
2. Larson, R. G. The Structure and Rheology of Complex Fluids; Oxford University Press: New York, 1999.
3. Bates, F. S.; Wignall, G. D.; Koehler, W. C. Phys. Rev. Lett. 1985, 55, 2425.
4. Banaszak, M.; Petsche, I. B.; Radosz, M. Macromolecules 1993, 26, 391.
5. Reichart, G. C.; Graessley, W. W.; Register, R. A.; Krishnamoorti, R.; Lohse, D. J. Macromolecules 1997, 30, 3363.
6. White, J. L.; Brant, P. Macromolecules 1998, 31, 5424.
7. White, J. L.; Lohse, D. J. Macromolecules 1999, 32, 958.
8. Wolak, J.; Jia, X.; Gracz, H.; Stejskal, E. O.; White, J. L.; Wachowicz, M.; Jurga, S. Macromolecules 2003, 36, 4844.
9. Jeon, H. S.; Lee, J. H.; Balsara, N. P.; Newstein, M. C. Macromolecules 1998, 31, 5340.
10. Stephens, C. H.; Hiltner, A.; Baer, E. Macromolecules 2003, 36, 2733.
11. Rubinstein, M.; Colby, R. H. Polymer Physics; Oxford University Press: New York, 2003.
12. Puig, C. C.; Odell, J. A.; Hill, M. J.; Barham, P. J.; Folkes, M. J. Polymer 1994, 35, 2452.
13. Schipp, C.; Hill, M. J.; Barham, P. J.; Cloke, V. M.; Higgins, J. S.; Oiarzabal, L. Polymer 1996, 37, 2291.
14. Agamalian, M.; Alamo, R. G.; Kim, M. H.; Londono, J. D.; Mandelkern, L.; Wignall, G. D. Macromolecules 1999, 32, 3093.
15. Vacatello, M.; Avitabile, G.; Corradini, P.; Tuzi, A. J. Chem. Phys. 1980, 73, 548.
16. Frenkel, D.; Mooij, G. C. A. M.; Smit, B. J. Phys.: Condens. Matter 1992, 4, 3053.
17. Siepmann, J. I.; Frenkel, D. Mol. Phys. 1992, 75, 59.
18. de Pablo, J. J.; Laso, M.; Siepmann, J. I.; Suter, U. W. Mol. Phys. 1993, 80, 55.
19. Dodd, L. R.; Boone, T. D.; Theodorou, D. N. Mol. Phys. 1993, 78, 961.
20. Pant, P. V. K.; Theodorou, D. N. Macromolecules 1995, 28, 7224.
21. Mavrantzas, V. G.; Theodorou, D. N. Macromolecules, 1998, 31, 6310.
22. Mavrantzas, V. G.; Boone, T. D.; Zervopoulou, E.; Theodorou, D. N. Macromolecules, 1999, 32, 5072.
23. Karayiannis, N. Ch.; Mavrantzas, V. G.; Theodorou, D. N. Phys. Rev. Lett. 2002, 88, 105503.
24. Peristeras, L. D.; Economou, I. G.; Theodorou, D. N. Macromolecules 2005, 38, 386.
25. Wick, C. D.; Siepmann, J. I. Macromolecules 2000, 33, 7207.
26. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
27. Widom, B. Mol. Phys. 1963, 39, 2808.
28. Spyriouni, T.; Economou, I. G.; Theodorou, D. N. Phys. Rev. Lett. 1998, 80, 4466.
29. Zervopoulou, E.; Mavrantzas, V. G.; Theodorou, D. N. J. Chem. Phys. 2001, 115, 2860.
30. Boulougouris, G. C.; Economou, I. G.; Theodorou, D. N. J. Chem. Phys. 2001, 115, 8231.
31. Kofke, D. A.; Glandt, E. D. J. Chem. Phys. 1987, 87, 4881.
32. Kofke, D. A.; Glandt, E. D. Mol. Phys. 1988, 64, 1105.
33. Modell, M.; Reid, R. C. Thermodynamics and its Applications; Prentice Hall: New York, 1983.
34. Karayiannis, N. Ch.; Giannousaki, A. E.; Mavrantzas, V. G.; Theodorou, D. N. J. Chem. Phys. 2002, 117, 5465.
35. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
36. Martin, M. G.; Siepmann, J. I. J Phys. Chem. B 1999, 103, 4508.
37. de Gennes, P.-G. Scaling Concepts in Polymer Physics; Cornell University Press: Ithaca, NY, 1979.
38. Zimm, B. H.; Stockmayer, W. H. J. Chem. Phys. 1949, 17, 1301.
39. Zimm, B. H.; Kilb, R. W. J. Polym. Sci. 1959, 37, 19.
40. Walsh, D. J.; Graessley, W. W.; Datta, S.; Lohse, D. J.; Fetters, L. J. Macromolecules 1992, 25, 5236.