Spherical polymer brushes under good solvent conditions: Molecular dynamics results compared to density functional theory

Journal of Chemical Physics

Volumn 133, Issue 18, 2010, Pages

  Lo Verso, Federica ^a   Egorov, Sergei A ^b   Milchev, Andrey ^c   Binder, Kurt ^c  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF VIRGINIA   (United States)

^c BULGARIAN ACADEMY OF SCIENCES   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

COARSE GRAINED MODELS; FLEXIBLE POLYMERS; GRAFTING DENSITIES; LINEAR DIMENSIONS; MOLECULAR DYNAMICS METHODS; MONOMER DENSITY; PERSISTENCE LENGTH; POLYMER CHAINS; SINGLE CHAINS; SOLVENT CONDITIONS; SPHERICAL BRUSHES; SPHERICAL NANOPARTICLES; SPHERICAL POLYMERS; STAR POLYMERS; STRUCTURE FACTORS;

BRUSHES; CHAIN LENGTH; FUNCTIONAL POLYMERS; GRAFTING (CHEMICAL); MOLECULAR DYNAMICS; POLYMERS; SPHERES;

DENSITY FUNCTIONAL THEORY;

NANOPARTICLE; POLYMER; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION;

COMPUTER SIMULATION; MOLECULAR STRUCTURE; NANOPARTICLES; POLYMERS; SOLVENTS;

EID: 78449310578     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3494902     Document Type: Article

References (76)

1. S. T. Milner, Science SCIEAS 0036-8075 251, 905 (1991). 10.1126/science.251.4996.905
2. A. Halperin, M. Tirrell, and T. P. Lodge, Adv. Polym. Sci. APSIDK 0065-3195 33, 100 (1992).
3. G. S. Grest and M. Murat, Monte Carlo and Molecular Dynamics Simulations in Polymer Science (Oxford University Press, New York, 1995), pp. 476-578.
4. I. Szleifer and M. A. Carignano, Adv. Chem. Phys. ADCPAA 0065-2385 94, 165 (1996). 10.1002/9780470141533.ch3
5. G. S. Grest, Adv. Polym. Sci. APSIDK 0065-3195 138, 149 (1999). 10.1007/3-540-69711-X-4
6. L. Ĺger, H. Raphael, and H. Hervet, Adv. Polym. Sci. APSIDK 0065-3195 138, 185 (1999). 10.1007/3-540-69711-X-5
7. Polymer Brushes, edited by, R. C. Advincula, W. J. Brittain, K. C. Caster, and, J. Rühe, (Wiley-VCH, Weinheim, 2004). 10.1002/3527603824
8. D. I. Dimitrov, A. Milchev, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 127, 084905 (2007). 10.1063/1.2768525 (Pubitemid 47352559)
9. D. H. Napper, Polymeric Stabilization of Colloidal Dispersions (Academic, London, 1983).
10. Polymer Adsorption and Dispersion Stability, ACS Symp. Ser. 240, edited by, E. Goddard, and, B. Vincent, (ACS, Washington, 1984).
11. J. Klein, Annu. Rev. Mater. Sci. ARMSCX 0084-6600 26, 581 (1996). 10.1146/annurev.ms.26.080196.003053
12. J. Klein, Science SCIEAS 0036-8075 323, 47 (2009). 10.1126/science. 1166753
13. H. R. Brown, Mater. Res. Bull. MRBUAC 0025-5408 21, 24 (1996); H. R. Brown, Macromolecules MAMOBX 0024-9297 26, 1666 (1993). 10.1021/ma00059a027
14. W. Lee, in Polymer Brushes: Applications in Biotechnology, edited by, A. H. Ponisseril Somasundaran, (Taylor & Francis, London, 2006).
15. G. Storm, S. O. Belliot, T. Daemen, and D. D. Laic, Adv. Drug Delivery Rev. ADDREP 0169-409X 17, 31 (1995). 10.1016/0169-409X(95)00039-A
16. K. Binder, Eur. Phys. J. E EPJSFH 1292-8941 9, 293 (2002). 10.1140/epje/i2002-10076-2 (Pubitemid 36177686)
17. S. Alexander, J. Phys. (Paris) JOPQAG 0302-0738 38, 983 (1977). 10.1051/jphys:01977003808098300
18. P. G. de Gennes, Macromolecules MAMOBX 0024-9297 13, 1069 (1980). 10.1021/ma60077a009
19. A. M. Skvortsov, A. A. Gorbunov, I. V. Pavlushkov, E. B. Zhulina, O. V. Borisov, and V. A. Priamitsyn, Polym. Sci. U.S.S.R. PYSCAN 0032-3950 20, 1692 (1988). 10.1016/0032-3950(88)90393-0 (Pubitemid 20658756)
20. T. Cosgrove, T. Heath, B. V. Lent, F. Leermakers, and J. Scheutjens, Macromolecules MAMOBX 0024-9297 20, 1692 (1987). 10.1021/ma00173a041
21. S. T. Milner, T. A. Witten, and M. E. Cates, Macromolecules MAMOBX 0024-9297 21, 2610 (1988). 10.1021/ma00186a051
22. M. Murat and G. S. Grest, Macromolecules MAMOBX 0024-9297 22, 4054 (1989). 10.1021/ma00200a041
23. A. Chakrabarti and R. Toral, Macromolecules MAMOBX 0024-9297 23, 2016 (1990). 10.1021/ma00209a023
24. M. Muthukumar and J. S. Ho, Macromolecules MAMOBX 0024-9297 22, 965 (1989). 10.1021/ma00192a072
25. E. B. Zhulina, O. Borisov, and V. Priamitsyn, J. Colloid Interface Sci. JCISA5 0021-9797 137, 495 (1990). 10.1016/0021-9797(90)90423-L (Pubitemid 20698322)
26. P. Y. Lai and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 95, 9288 (1991). 10.1063/1.461158
27. J. Wittmer, A. Johner, J. -F. Joanny, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 101, 4379 (1994). 10.1063/1.468410
28. R. R. Netz and M. Schick, Macromolecules MAMOBX 0024-9297 31, 5105 (1998). 10.1021/ma9717505
29. T. Kreer, S. Metzger, M. Müller, K. Binder, and J. Baschnagel, J. Chem. Phys. JCPSA6 0021-9606 120, 4012 (2004). 10.1063/1.1642615
30. R. A. Vaia and J. F. Maguire, Chem. Mater. CMATEX 0897-4756 19, 2736 (2007). 10.1021/cm062693+ (Pubitemid 46904009)
31. L. M. Hall, A. Jayaraman, and K. S. Schweizer, Curr. Opin. Solid State Mater. Sci. COSSFX 1359-0286 14, 38 (2010). 10.1016/j.cossms.2009.08.004
32. D. Dukes, Y. Li, S. Lewis, B. Benicewicz, L. Schadler, and S. K. Kumar, Macromolecules MAMOBX 0024-9297 43, 1564 (2010). 10.1021/ma901228t
33. D. Trombly and V. Ganesar, J. Polym. Sci., Part B: Polym. Phys. JPBPEM 0887-6266 47, 2566 (2009). 10.1002/polb.21859
34. J. Roovers and S. Bywater, Macromolecules MAMOBX 0024-9297 5, 384 (1972). 10.1021/ma60028a010
35. D. Daoud and J. P. Cotton, J. Phys. (Paris) JOPQAG 0302-0738 43, 531 (1982). 10.1051/jphys:01982004303053100
36. W. Burchard, Adv. Polym. Sci. APSIDK 0065-3195 48, 1 (1983). 10.1007/3-540-12030-0-1
37. T. M. Birshtein and E. B. Zhulina, Polymer POLMAG 0032-3861 25, 1453 (1984). 10.1016/0032-3861(84)90109-5 (Pubitemid 15474148)
38. T. M. Birshtein, E. B. Zhulina, and O. V. Borisov, Polymer POLMAG 0032-3861 27, 1078 (1986). 10.1016/0032-3861(86)90076-5 (Pubitemid 16593537)
39. B. Duplantier, Phys. Rev. Lett. PRLTAO 0031-9007 57, 941 (1986) 10.1103/PhysRevLett.57.941; B. Duplantier and H. Saleur, Phys. Rev. Lett. PRLTAO 0031-9007 57, 3179 (1986). 10.1103/PhysRevLett.57.3179
40. G. S. Grest, K. Kremer, and T. A. Witten, Macromolecules MAMOBX 0024-9297 20, 1376 (1987). 10.1021/ma00172a035
41. G. S. Grest, Macromolecules MAMOBX 0024-9297 27, 3493 (1994). 10.1021/ma00091a009
42. R. C. Ball, J. F. Morgo, S. T. Milner, and T. A. Witten, Macromolecules MAMOBX 0024-9297 24, 693 (1991). 10.1021/ma00003a011
43. E. B. Zhulina, O. Borisov, V. Pryamitsyn, and T. M. Birshtein, Macromolecules MAMOBX 0024-9297 24, 140 (1991). 10.1021/ma00001a023
44. N. Dan and M. Tirrell, Macromolecules MAMOBX 0024-9297 25, 2890 (1992). 10.1021/ma00037a016
45. C. M. Wijmans and E. B. Zhulina, Macromolecules MAMOBX 0024-9297 26, 7214 (1993). 10.1021/ma00078a016
46. R. Toral and A. Chakrabarti, Phys. Rev. E PLEEE8 1063-651X 47, 4240 (1993). 10.1103/PhysRevE.47.4240
47. G. A. McConnell, E. K. Lin, A. P. Gast, J. S. Huang, M. Y. Jin, and D. Smith, Faraday Discuss. FDISE6 0301-7249 98, 121 (1994). 10.1039/fd9949800121
48. E. Lindberg and C. Elvigson, J. Chem. Phys. JCPSA6 0021-9606 114, 6343 (2001). 10.1063/1.1355236 (Pubitemid 32419612)
49. S. Förster, E. Wenz, and E. Liedner, Phys. Rev. Lett. PRLTAO 0031-9007 77, 95 (1996). 10.1103/PhysRevLett.77.95
50. P. Akcora, H. Liu, S. K. Kumar, J. Moll, Y. Li, C. Benicewicz, L. S. Schadler, D. Acehan, A. Z. Panagiotopoulos, V. Prymatsyn, V. Ganesan, J. Ilavsky, P. Thiyagarajan, R. H. Colby, and J. F. Douglas, Nature Mater. NMAACR 1476-1122 8, 354 (2009). 10.1038/nmat2404
51. M. K. Corbierre, N. S. Cameron, M. Sutton, K. Laaziri, and R. B. Lennox, Langmuir LANGD5 0743-7463 21, 6063 (2005). 10.1021/la047193e (Pubitemid 40940623)
52. K. M. Hong and J. Noolandi, Macromolecules MAMOBX 0024-9297 14, 727 (1981). 10.1021/ma50004a051
53. L. Leibler, H. Orland, and J. C. Wheeler, J. Chem. Phys. JCPSA6 0021-9606 79, 3550 (1983). 10.1063/1.446209
54. L. Leibler and P. A. Pincus, Macromolecules MAMOBX 0024-9297 17, 2922 (1984). 10.1021/ma00142a082
55. E. B. Zhulina and T. M. Birshtein, Polym. Sci. U.S.S.R. PYSCAN 0032-3950 27, 570 (1985). 10.1016/0032-3950(85)90238-2 (Pubitemid 16551643)
56. A. Halperin, Macromolecules MAMOBX 0024-9297 20, 2943 (1987). 10.1021/ma00177a051
57. M. R. Munch and A. P. Gast, Macromolecules MAMOBX 0024-9297 21, 1360 (1988). 10.1021/ma00183a030
58. R. Nagarajan and K. Ganesh, J. Chem. Phys. JCPSA6 0021-9606 90, 5843 (1989). 10.1063/1.456390
59. A. Milchev, A. Bhattacharya, and K. Binder, Macromolecules MAMOBX 0024-9297 34, 1881 (2001). 10.1021/ma000645j (Pubitemid 34216565)
60. S. A. Egorov, Phys. Rev. E PLEEE8 1063-651X 72, 010401 (R) (2005) 10.1103/PhysRevE.72.010401; N. Patel and S. A. Egorov, J. Chem. Phys. JCPSA6 0021-9606 123, 144916 (2005) 10.1063/1.2049275; N. Patel and S. A. Egorov, J. Chem. Phys. JCPSA6 0021-9606 126, 054706 (2007) 10.1063/1.2434155; S. A. Egorov, J. Chem. Phys. JCPSA6 0021-9606 127, 184903 (2007) 10.1063/1.2794748; A. Striolo and S. A. Egorov, J. Chem. Phys. JCPSA6 0021-9606 126, 014902 (2007). 10.1063/1.2409710
61. G. S. Grest and K. Kremer, Phys. Rev. A PLRAAN 1050-2947 33, 3628 (1986). 10.1103/PhysRevA.33.3628
62. K. Kremer and G. S. Grest, J. Chem. Phys. JCPSA6 0021-9606 92, 5057 (1990). 10.1063/1.458541
63. D. I. Dimitrov, A. Milchev, and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 125, 034905 (2006). 10.1063/1.2211615 (Pubitemid 44107166)
64. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
65. A. Jusufi, M. Watzlawek, and H. Löwen, Macromolecules MAMOBX 0024-9297 32, 4470 (1999). 10.1021/ma981844u
66. A. Yethiraj and C. E. Woodward, J. Chem. Phys. JCPSA6 0021-9606 102, 5499 (1995). 10.1063/1.469279
67. C. E. Woodward, J. Chem. Phys. JCPSA6 0021-9606 94, 3183 (1991). 10.1063/1.459787
68. P. Tarazona, Mol. Phys. MOPHAM 0026-8976 52, 81 (1984). 10.1080/00268978400101071
69. M. S. Wertheim, J. Chem. Phys. JCPSA6 0021-9606 87, 7323 (1987). 10.1063/1.453326
70. K. Ohno and K. Binder, J. Chem. Phys. JCPSA6 0021-9606 95, 5444 (1991). 10.1063/1.461661
71. P. G. de Gennes, Scaling Concept in Polymer Physics (Cornell University Press, Ithaca, 1979).
72. P. J. Flory, Statistical Mechanics of Chains Molecules (Interscience, New York, 1969).
73. L. Schäfer and K. Elsner, Eur. Phys. J. E EPJSFH 1292-8941 13, 225 (2004). 10.1140/epje/i2003-10071-1 (Pubitemid 40877401)
74. H. P. Hsu, W. Paul, and K. Binder, Macromolecules MAMOBX 0024-9297 43, 3094 (2010). 10.1021/ma902715e
75. D. A. Savin, J. Pyun, G. D. Patterson, T. Kowalewski, and K. Matyjaszewski, J. Polym. Sci., Part B: Polym. Phys. JPBPEM 0887-6266 40, 2667 (2002). 10.1002/polb.10329 (Pubitemid 35393938)
76. K. Ohno, T. Morinaga, S. Takeno, Y. Tsujii, and T. Fukuda, Macromolecules MAMOBX 0024-9297 40, 9143 (2007). 10.1021/ma071770z