Molecular dynamics simulations of silica nanoparticles grafted with poly(ethylene oxide) oligomer chains

Journal of Physical Chemistry B

Volumn 116, Issue 8, 2012, Pages 2385-2395

  Hong, Bingbing ^a   Panagiotopoulos, Athanassios Z ^a  

^a Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DYNAMICS; HYBRID MATERIALS; MOLECULAR DYNAMICS; NANOPARTICLES; OLIGOMERS; POLYETHYLENE OXIDES; TRANSPORT PROPERTIES;

CHAIN DYNAMICS; COARSE-GRAINED; DIFFUSION COEFFICIENTS; EXPERIMENTAL DATA; EXPERIMENTAL OBSERVATION; GREEN-KUBO; HIGH TEMPERATURE; LOW TEMPERATURES; MODEL APPROXIMATES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MODELS; NANOPARTICLE SURFACE; OLIGOMER CHAINS; SILICA NANOPARTICLES; SOLID SPHERES; STOKES EINSTEIN RELATIONSHIPS; TEMPERATURE RANGE;

GRAFTING (CHEMICAL);

EID: 84857771344     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2112582     Document Type: Article

References (85)

1. Koo, J. H. Polymer Nanocomposites: Processing, Characterization, and Applications; McGraw-Hill: New York, 2006.
2. Tiong, S. C. Mater. Sci. Eng. 2006, 53, 73-197
3. Hall, L. M.; Jayaraman, A.; Schweizer, K. S. Curr. Opin. Solid State Mater. Sci. 2010, 14, 38-48
4. Zeng, Q. H.; Yu, A. B.; Lu, G. Q. Prog. Polym. Sci. 2008, 33, 191-269
5. Mackay, M. E.; Tuteja, A.; Duxbury, P. M.; Hawker, C. J.; Horn, B. V.; Guan, Z. B.; Chen, G. H.; Krishnan, R. S. Science 2006, 311, 1740-1743
6. Akcora, P.; Kumar, S. K.; Sakai, V. G.; Benicewicz, B. C.; Schadler, L. S. Macromolecules 2010, 43, 8275-8281
7. Zhang, Q.; Archer, L. A. Langmuir 2002, 18, 10435-10442
8. Akcora, P.; Liu, H. J.; Kumar, S. K.; Moll, J.; Li, Y.; Benicewicz, B. C.; Schdaler, L. S.; Acehan, D.; Panagiotopoulos, A. Z.; Pryamitsyn, V.; Ganesan, V.; Ilavsky, J.; Thiyagarajan, P.; Colby, R. H.; Douglas, J. F. Nat. Mater. 2009, 8, 354-359
9. Pryamtisyn, V.; Ganesan, V.; Panagiotopoulos, A. Z.; Liu, H. J.; Kumar, S. K. J. Chem. Phys. 2009, 131, 221102
10. Martin, T. B.; Seifpour, A.; Jayaraman, A. Soft Matter 2011, 7, 5952-5964
11. Lin, Y. L.; Chiou, C. S.; Kumar, S. K.; Lin, J. J.; Sheng, Y. J.; Tsao, H. K. J. Phys. Chem. C 2011, 115, 5566-5577
12. Kalra, V.; Escobedo, F.; Joo, Y. L. J. Chem. Phys. 2010, 132, 024901
13. Agarwal, P.; Archer, L. A. Phys. Rev. E 2011, 83, 041402 The paper includes only the data for SiO2-PI NOHMs, but its supplement information presents rheological data for SiO2-PEG NOHMs. Viscosity data of the self-suspended SiO2-PEG NOHMs are from private communication.
14. Nugent, J.; Moganty, S. S.; Archer, L. A. Adv. Mater. 2010, 22, 3677-3680
15. Vaia, R. A.; Giannelis, E. P. Macromolecules 1997, 30, 7990-7999
16. Star, F. W.; Douglas, J. F.; Glotzer, S. C. J. Chem. Phys. 2003, 119, 1777-1788
17. Brown, D.; Marcadon, V.; Mélé, P.; Albérola, N. D. Macromolecules 2008, 41, 1499-1511
18. Marla, K. T.; Meredith, J. C. Langmuir 2004, 20, 1501-1510
19. Balazs, A. C.; Ginzburg, V. V.; Qiu, F.; Peng, G. W.; Jasnow, D. J. Phys. Chem. B 2000, 104, 3411-3422
20. Ginzburg, V. V.; Gendelman, O. V.; Manevitch, L. I. Phys. Rev. Lett. 2001, 86, 5073-5075
21. Ndoro, T. V. M; Voyiatzis, E; Ghanbari, A.; Theodorou, D. N.; Böhm, M. C.; Müller-Plathe, F. Macromolecules 2011, 44, 23162327
22. Kalb, J.; Dukes, D.; Kumar, S. K.; Hoy, R. S.; Grest, G. S. Soft Mater 2011, 7, 1418-1425
23. Nair, N.; Wentzel, N.; Jayaraman, A. J. Chem. Phys. 2011, 134, 194906
24. Nair, N.; Jayaraman, A. Macromolecules 2010, 43, 8251-8263
25. Jayaraman, A.; Schweizer, K. S. Macromolecules 2009, 42, 8423-8434
26. Barbier, D.; Brown, D.; Grillet, A.-C.; Neyertz, S. Macromolecules 2004, 37, 4695-4710
27. Brown, D.; Mélé, P.; Marceau, S.; Albérola, N. D. Macromolecules 2003, 36, 1395-1406
28. Vladkov, M.; Barrat, J. L. Macromolecules 2007, 40, 3797-3804
29. Picu, R. C.; Rakshit, A. J. Chem. Phys. 2007, 126, 144909
30. Fujii, Y.; Yang, Z. H.; Clough, A.; Tsui, O. K. C. Macromolecules 2010, 43, 4310-4313
31. Odegard, G. M.; Clancy, T. C.; Gates, T. S. Polymer 2005, 46, 553-562
32. Lacevic, N.; Gee, R. H.; Saab, A.; Maxwell, R. J. Chem. Phys. 2008, 129, 124903
33. Knauert, S. T.; Douglas, J. F.; Starr, F. W. J. Polym. Sci., Part B: Polym. Phys. 2007, 45, 1882-1897
34. Smith, G. D.; Bedrov, D.; Li, L.; Byutner, O. J. Chem. Phys. 2002, 117, 9478-9489
35. Liu, J.; Cao, D. P.; Zhang, L. Q. J. Phys. Chem. C 2008, 112, 6653-6661
36. Yu, H.-Y.; Koch, D. L. Langmuir 2010, 26, 16801-16811
37. Chremos, A.; Panagiotopoulos, A. Z. Phys. Rev. Lett. 2011, 107, 105503
38. Chremos, A.; Panagiotopoulos, A. Z.; Yu, H.-Y.; Koch, D. L. J. Chem. Phys. 2011, 135, 114901
39. Chremos, A.; Panagiotopoulos, A. Z.; Koch, D. L. J. Chem. Phys. 2012, in press.
40. Lin, K.-Y.; Park, A.-H. A. Environ. Sci. Technol. 2011, 45, 6633-6639 The paper does not present the rheological data for any of the samples. The viscosity data of NP-NOHM-C-HPE (silica NP, 2 nm diameter), POSS-NOHM-C-HPE and POSS-PEG are from private communication.
41. Goyal, S.; Escobedo, F. A. J. Chem. Phys. 2011, 135, 184902
42. Affouard, F.; M. Descamps, L.-C. V.; Habasaki, J.; Bordat, P.; Ngai, K. L. J. Chem. Phys. 2009, 131, 104510
43. Mallamace, F.; Branca, C.; Corsaro, C.; Leone, N.; Spooren, J.; Stanley, H. E.; Chen, S.-H. J. Phys. Chem. B 2010, 114, 1870-1878
44. Harris, K. R. J. Chem. Phys. 2009, 131, 054503
45. Wachter, P.; Zistler, M.; Schreiner, C.; Fleischmann, M.; Gerhard, D.; Wasserscheid, P.; Barthel, J.; Gores, H. J. J. Chem. Eng. Data 2009, 54, 491-497
46. McCabe, M.; Maguire, D. J.; Lintell, N. A. Adv. Exp. Med. Biol. 2005, 566, 143-149
47. Li, Z. G. Phys. Rev. E 2009, 80, 061204
48. Brochard-Wyart, F.; deGennes, P. G. Eur. Phys. J. E 2000, 1, 93-97
49. deGennes, P. G. Rev. Mod. Phys. 1985, 57, 827-863
50. Yamamoto, U.; Schweizer, K. S. J. Chem. Phys. 2011, 135, 224902
51. Cai, L.-H.; M. Rubinstein, S. P. Macromolecules 2011, 44, 7853-7863
52. Tuteja, A.; Mackay, M. E.; Narayanan, S.; Asokan, S.; Wong, M. S. Nano Lett. 2007, 7, 1276-1281
53. Alter, B. J.; Gass, D. M.; Wainwright, T. E. J. Chem. Phys. 1970, 53, 3813-3826
54. Vergeles, M.; Keblinski, P.; Koplik, J.; Banavar, J. R. Phys. Rev. E 1996, 53, 4852-4864
55. Rodriguez, R.; Herrera, R.; Archer, L. A.; Giannelis, E. P. Adv. Mater. 2008, 20, 4353-4358
56. Calahorra, E.; Cortazar, M.; Guzman, G. M. J. Polym. Sci.: Polymer. Lett. Ed. 1985, 23, 257-260
57. Gurman, J. L.; Baier, L.; Levin, B. C. Fire Mater. 1987, 11, 109-130
58. Doi, M.; Edwards, S. F. The Theory of Polymer Dynamics; Oxford University: New York, 1986.
59. Hunter, R. J. Foundations of Colloid Science, 2 nd ed.; Oxford University: New York, 2001.
60. Hamaker, H. C. Physica 1937, 4, 1058-1072
61. Everaers, R.; Ejtehadi, M. R. Phys. Rev. E 2003, 67, 041710
62. in't Veld, P. J.; M. A. Horsch, J. B. L.; Grest, G. S. J. Chem. Phys. 2008, 129, 164504
63. Fischer, J.; Paschek, D.; Geiger, A.; Sadowski, G. J. Phys. Chem. B. 2008, 112, 2388-2398
64. Hong, B. B.; Fernando, E.; Panagiotopoulos, A. Z. J. Chem. Eng. Data 2010, 55, 4273-4280
65. Plimpton, S. J. J. Comput. Phys. 1995, 117, 1-19
66. LAMMPS Users Manual. http://lammps.sandia.gov/.
67. Perchak, D.; Skolnick, J.; Yaris, R. Macromolecules 1985, 18, 519-525
68. Hsieh, C.-C.; Jain, S.; Larson, R. G. J. Chem. Phys. 2006, 124, 044911
69. Stubbs, J. M.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B. 2004, 108, 17596-17605
70. Rodriguez, R.; Herrera, R.; Bourlinos, A. B.; Li, R. P.; Amassian, A.; Archer, L. A.; Giannelis, E. P. Appl. Organometal. Chem. 2010, 24, 581-589
71. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University: New York, 1987.
72. http://www.chemical-buyers.com/cas-107/1072-40-8.html.
73. Conesa, A.; Shen, S.; Coronas, A. Int. J. Thermophys. 1998, 19, 1343-1358
74. Zoller, P.; Walsh, D. J. Standard Pressure-Vol.-Temperature Data for Polymers; Technomic Pub: Lancaster, PA, 1995.
75. Swier, S.; Pieters, R.; van Mele, B. Polymer 2002, 43, 3611-3620
76. de Gennes, P. G. Adv. Colloid Interface Sci. 1987, 27, 189-209
77. Fischer, J.; Paschek, D.; Geiger, A.; Sadowski, G. J. Phys. Chem. B 2008, 112, 13561-13571
78. Janzen, J. J. Appl. Phys. 1975, 46, 966-969
79. Rey-Castro, C.; Vega, L. F. J. Phys. Chem. B 2006, 110, 14426-14435
80. Poling, B. E.; Prausnitz, J. M.; O'Connell, J. P. The Properties of Gases and Liquids, 5 th ed.; McGraw-Hill: New York, 2001.
81. http://www.hybridplastics.com/products/pg1190.htm.
82. Agarwal, P.; Qi, H. B.; Archer, L. A. Nano Lett. 2010, 10, 111-115
83. Every, H. A.; Bishop, A. G.; MacFarlane, D. R.; Orädd, G.; Forsyth, M. Phys. Chem. Chem. Phys. 2004, 6, 1758-1765
84. Leutheusser, E. Phys. Rev. A 1984, 29, 2765-2773
85. Li, Z. G.; Wang, H. Phys. Rev. Lett. 2005, 95, 014502