Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime

Journal of Chemical Physics

Volumn 133, Issue 9, 2010, Pages

  McCarty, J ^a   Guenza, M G ^a  

^a UNIVERSITY OF OREGON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-THERMAL; BINARY POLYMER MIXTURES; COARSE-GRAINED; DIFFERENT LENGTH SCALE; EFFECTIVE PARAMETERS; EFFECTIVE POTENTIALS; FINER STRUCTURE; HOMOGENEOUS REGIONS; HOMOPOLYMER BLENDS; INVERSE MAPPING; MESOSCALE; MULTI-SCALE MODELING; NUMEROUS SYSTEMS; PARTIAL CORRELATION FUNCTION; POLYMER CHAINS; POLYMER MIXTURE; SOFT-COLLOIDAL PARTICLES; SOFT-MATTER PHYSICS; STRUCTURAL INFORMATION; THERMAL FLUCTUATIONS; THERMAL REGIMES; UNITED ATOMS;

BINARY MIXTURES; COMPUTATIONAL METHODS; COMPUTER SIMULATION; PHASE DIAGRAMS;

POLYMER BLENDS;

EID: 77956450861     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3483236     Document Type: Article

References (46)

1. L. H. Sperling, Polymeric Multicomponent Materials: An Introduction (Wiley, New York, NY, 1997).
2. D. Frenkel and B. Smith, Understanding Molecular Simulation. From Algorithms to Applications (Academic, London, 2002).
3. Monte Carlo and Molecular Dynamics Simulations in Polymer Science, edited by, K. Binder, (Oxford University Press, New York, 1995).
4. E. Jaramillo, D. T. Wu, G. S. Grest, and J. G. Curro, J. Chem. Phys. JCPSA6 0021-9606 120, 8883 (2004). 10.1063/1.1742761
5. D. Heine, D. T. Wu, J. G. Curro, and G. S. Grest, J. Chem. Phys. JCPSA6 0021-9606 118, 914 (2003). 10.1063/1.1516591
6. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science, Oxford, 1992).
7. F. Müller-Plathe, ChemPhysChem CPCHFT 1439-4235 3, 754 (2002). 10.1002/1439-7641(20020916)3:9<754::AID-CPHC7543.0.CO;2-U
8. J. I. Siepmann, S. Karaboni, and B. Smith, Nature (London) NATUAS 0028-0836 365, 330 (1993) 10.1038/365330a0; P. Padilla and S. Toxvaerd, J. Chem. Phys. JCPSA6 0021-9606 95, 509 (1991) 10.1063/1.461451; M. Mondello and G. S. Grest, J. Chem. Phys. JCPSA6 0021-9606 103, 7156 (1995) 10.1063/1.470344; M. Mondello, G. S. Grest, A. R. Garcia, and B. G. Sibernagel, J. Chem. Phys. JCPSA6 0021-9606 105, 5208 (1996). 10.1063/1.472363
9. M. Praprotnik, L. D. Site, and K. Kremer, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 59, 545 (2008). 10.1146/annurev.physchem.59.032607.093707 (Pubitemid 351703397)
10. S. A. Baeurle, J. Math. Chem. JMCHEG 0259-9791 46, 363 (2009). 10.1007/s10910-008-9467-3
11. J. McCarty, I. Y. Lyubimov, and M. G. Guenza, Macromolecules MAMOBX 0024-9297 43, 3964 (2010). 10.1021/ma100052z
12. R. L. C. Akkermans, J. Chem. Phys. JCPSA6 0021-9606 128, 244904 (2008). 10.1063/1.2943211
13. T. D. Sewell, K.. Rasmussen, D. Bedrov, G. D. Smith, and R. B. Thompson, J. Chem. Phys. JCPSA6 0021-9606 127, 144901 (2007). 10.1063/1.2776261 (Pubitemid 47569042)
14. R. D. Groot and P. B. Warren, J. Chem. Phys. JCPSA6 0021-9606 107, 4423 (1997). 10.1063/1.474784
15. R. D. Groot and K. L. Rabone, Biophys. J. BIOJAU 0006-3495 81, 725 (2001). 10.1016/S0006-3495(01)75737-2
16. K. Titievsky and G. C. Rutledge, J. Chem. Phys. JCPSA6 0021-9606 128, 124902 (2008). 10.1063/1.2837651 (Pubitemid 351474122)
17. I. Y. Lyubimov, J. McCarty, A. Clark, and M. G. Guenza, J. Chem. Phys. JCPSA6 0021-9606 132, 224903 (2010). 10.1063/1.3450301
18. J. McCarty, I. Y. Lyubimov, and M. G. Guenza, J. Phys. Chem. B JPCBFK 1089-5647 113, 11876 (2009). 10.1021/jp905071w
19. G. Yatsenko, E. J. Sambriski, M. A. Nemirovskaya, and M. Guenza, Phys. Rev. Lett. PRLTAO 0031-9007 93, 257803 (2004). 10.1103/PhysRevLett.93.257803 (Pubitemid 40121261)
20. D. A. McQuarrie, Statistical Mechanics (University Science, Sunsalito, CA, 2000).
21. G. Yatsenko, E. J. Sambriski, and M. G. Guenza, J. Chem. Phys. JCPSA6 0021-9606 122, 054907 (2005). 10.1063/1.1835271 (Pubitemid 41047570)
22. V. Krakoviack, J. -P. Hansen, and A. A. Louis, Europhys. Lett. EULEEJ 0295-5075 58, 53 (2002). 10.1209/epl/i2002-00605-7
23. H. Yamakawa, Modern Theory of Polymer Solutions (Harper and Row, New York, 1971).
24. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Oxford University, Oxford, 1986).
25. H. Tang and K. S. Schweizer, J. Chem. Phys. JCPSA6 0021-9606 105, 799 (1996).
26. C. Singh and K. S. Schweizer, J. Chem. Phys. JCPSA6 0021-9606 103, 5814 (1995). 10.1063/1.470462
27. J. Dudowicz, M. S. Freed, and K. F. Freed, Macromolecules MAMOBX 0024-9297 24, 5096 (1991). 10.1021/ma00018a015
28. K. S. Schweizer, Macromolecules MAMOBX 0024-9297 26, 6033 (1993). 10.1021/ma00074a028
29. J. McCarty and M. G. Guenza (manuscript in preparation).
30. K. S. Schweizer and A. Yethiraj, J. Chem. Phys. JCPSA6 0021-9606 98, 9053 (1993) 10.1063/1.464465; A. Yethiraj and K. S. Schweizer, J. Chem. Phys. JCPSA6 0021-9606 98, 9080 (1993). 10.1063/1.464466
31. A. A. Louis, P. G. Bolhuis, J. P. Hansen, and E. J. Neijer, Phys. Rev. Lett. PRLTAO 0031-9007 85, 2522 (2000). 10.1103/PhysRevLett.85.2522
32. M. Matsumoto and T. Nishimura, ACM Trans. Model. Comput. Simul. ATMCEZ 1049-3301 8, 3 (1998). 10.1145/272991.272995
33. C. Catlett, W. E. Allcock, P. Andrews, R. Aydt, R. Bair, N. Balac, B. Banister, T. Barker, M. Bartelt, P. Beckman, F. Berman, G. Bertoline, A. Blatecky, J. Boisseau, J. Bottum, S. Brunett, J. Bunn, M. Butler, D. Carver, J. Cobb, T. Cockerill, P. F. Couvares, M. Dahan, D. Diehl, T. Dunning, I. Foster, K. Gaither, D. Gannon, S. Goasguen, M. Grobe, D. Hart, M. Heinzel, C. Hempel, W. Huntoon, J. Insley, C. Jordan, I. Judson, A. Kamrath, N. Karonis, C. Kesselman, P. Kovatch, L. Lane, S. Lathrop, M. Levine, D. Lifka, L. Liming, M. Livny, R. Loft, D. Marcusiu, J. Marsteller, S. Martin, S. McCaulay, J. McGee, L. McGinnis, M. McRobbie, P. Messina, R. Moore, R. Moore, J. P. Navarro, J. Nichols, M. E. Papka, R. Pennington, G. Pike, J. Pool, R. Reddy, D. Reed, T. Rimovsky, E. Roberts, R. Roskies, S. Sanielevici, J. R. Scott, A. Shankar, M. Sheddon, M. Showerman, D. Simmel, A. Singer, D. Skow, S. Smallen, W. Smith, C. Song, R. Stevens, C. Stewart, R. B. Stock, N. Stone, J. Towns, T. Urban, M. Vildibill, E. Walker, V. Welch, N. Wilkins-Diehr, R. Williams, L. Winkler, L. Zhao, and A. Zimmerman, TeraGrid: Analysis of Organization, System Architecture, and Middleware Enabling New Types of Applications, in High Performance Computing and Grids in Action, Vol. 16, edited by, L. Grandinetti, (IOS, Amsterdam, 2008).
34. E. M. Woo, K. Y. Cheng, Y. -F. Chen, and C. C. Su, Polymer POLMAG 0032-3861 48, 5753 (2007). 10.1016/j.polymer.2007.07.015 (Pubitemid 47379368)
35. H. S. Jeon, J. H. Lee, and N. P. Balsara, Macromolecules MAMOBX 0024-9297 31, 3328 (1998). 10.1021/ma9709718
36. J. H. Lee, N. P. Balsara, A. K. Chakraborty, R. Krishnamoorti, and B. Hammouda, Macromolecules MAMOBX 0024-9297 35, 7748 (2002). 10.1021/ma020361u
37. See supplementary material at http://dx.doi.org/10.1063/1.3483236 E-JCPSA6-133-051032 for additional figures.
38. P. G. de Gennes, Scaling Concepts in Polymer Physics (Cornell University Press, Ithaca, NY, 1979).
39. M. G. Martin and J. I. Siepmann, J. Phys. Chem. B JPCBFK 1089-5647 103, 4508 (1999). 10.1021/jp984742e
40. M. Pütz, J. G. Curro, and G. S. Grest, J. Chem. Phys. JCPSA6 0021-9606 114, 2847 (2001). 10.1063/1.1338505 (Pubitemid 32873904)
41. R. Krishnamoorti, W. W. Graessley, G. T. Dee, D. J. Walsh, L. J. Fetters, and D. J. Lohse, Macromolecules MAMOBX 0024-9297 29, 367 (1996). 10.1021/ma950754b
42. K. S. Schweizer and J. G. Curro, Adv. Polym. Sci. APSIDK 0065-3195 116, 319 (1994). 10.1007/BFb0080203
43. K. S. Schweizer, Macromolecules MAMOBX 0024-9297 26, 6050 (1993). 10.1021/ma00074a029
44. C. Singh and K. S. Schweizer, Macromolecules MAMOBX 0024-9297 30, 1490 (1997). 10.1021/ma961332k
45. J. J. Rajasekaran, J. G. Curro, and J. D. Honeycutt, Macromolecules MAMOBX 0024-9297 28, 6843 (1995). 10.1021/ma00124a020
46. T. C. Clancy, M. Pütz, J. D. Weinhold, J. G. Curro, and W. L. Mattice, Macromolecules MAMOBX 0024-9297 33, 9452 (2000). 10.1021/ma0011035 (Pubitemid 32089795)