Toward modeling thermoresponsive polymer networks: A molecular dynamics simulation study of N-isopropyl acrylamide co-oligomers

Journal of Physical Chemistry B

Volumn 114, Issue 25, 2010, Pages 8301-8312

  Chiessi, Ester ^a   Lonardi, Alice ^a   Paradossi, Gaio ^a  

^a UNIVERSITY OF ROME TOR VERGATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; COMPUTER SIMULATION; DRUG DELIVERY; GELS; MOLECULAR DYNAMICS; OLIGOMERS; ORGANIC POLYMERS;

BIOMACROMOLECULES; CO-OLIGOMERS; HYDRATION DEGREE; MD SIMULATION; MICROGEL NETWORKS; MOLECULAR DYNAMICS METHODS; MOLECULAR DYNAMICS SIMULATIONS; N-ISOPROPYLACRYLAMIDES; POLYMER MICROGELS; SIMULATION RESULT; STRUCTURAL ASPECTS; TEMPERATURE-INDUCED; THERMORESPONSIVE BEHAVIOR; THERMORESPONSIVE POLYMER; TRANSITION TEMPERATURE; WATER DYNAMICS; WATER PROPERTIES;

HYDROGELS;

ACRYLAMIDE DERIVATIVE; HYDROGEL; N-ISOPROPYLACRYLAMIDE; POLY(N-ISOPROPYLACRYLAMIDE-CO-METHACRYLIC ACID); POLYMER; POLYMETHACRYLIC ACID DERIVATIVE; POLYVINYL ALCOHOL;

CHEMISTRY; HYDROGEL; HYDROGEN BOND; MOLECULAR DYNAMICS; TEMPERATURE;

ACRYLAMIDES; HYDROGEL; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; POLYMERS; POLYMETHACRYLIC ACIDS; POLYVINYL ALCOHOL; TEMPERATURE;

EID: 77954026773     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp912209z     Document Type: Article

References (93)

1. Klouda, L.; Mikos, A. G. Eur. J. Pharm. Biopharm. 2008, 68, 34-45
2. Bonacucina, G.; Cespi, M.; Misici-Falzi, M.; Palmieri, G. F. J. Pharm. Sci. 2009, 98, 1-42
3. Yu, L.; Ding, J. Chem. Soc. Rev. 2008, 37, 1473-81
4. Hendrickson, G. R.; Lyon, L. A. Soft Matter 2009, 5, 29-35
5. Cavalieri, F.; Chiessi, E.; Villa, R.; Vigano, L.; Zaffaroni, N.; Telling, M. F. Biomacromolecules 2008, 9, 1967-1973
6. Ghugare, S. V.; Mozetic, P.; Paradossi, G. Biomacromolecules 2009, 10, 1589-1596
7. Saunders, B. R.; Laajam, N.; Daly, E.; Teow, S.; Hu, X.; Stepto, R. Adv. Colloid Interface Sci. 2009, 147, 251-62
8. Olea, A. F.; Rosenbluth, H.; Thomas, J. K. Macromolecules 1999, 32, 8077-8083
9. Paradossi, G.; Cavalieri, F.; Chiessi, E.; Ponassi, V.; Martorana, V. Biomacromolecules 2002, 3, 1255-1262
10. Karg, M.; Pastoriza-Santos, I.; Rodriguez-Gonzlez, B.; von Klitzing, R.; Wellert, S.; Hellweg, T. Langmuir 2008, 24, 6300-6306
11. Bluestone, S.; Mark, J. E.; Flory, P. J. Macromolecules 1974, 7, 325-30
12. Bailey, F. E.; Powell, G. M.; Smith, K. L. Ind. Eng. Chem. 1958, 50, 8-11
13. Tsuboi, Y.; Yoshida, Y.; Okada, K.; Kitamura, N. J. Phys. Chem. B 2008, 112, 2562-2565
14. Lu, X.; Hu, Z.; Gao, J. Macromolecules 2000, 33, 8698-8702
15. Choi, S. H.; Lee, J. H.; Choi, S. M.; Park, T. G. Langmuir 2006, 22, 1758-1762
16. Ueki, T.; Watanabe, M. Langmuir 2007, 23, 988-990
17. Schild, H. G. Prog. Polym. Sci. 1992, 17, 163-249
18. Heskins, M.; Guillet, J. E. J. Macromol. Sci., Chem. 1968, A2, 1441-1455
19. Fujishige, S.; Kubota, K.; Ando, I. J. Phys. Chem. 1989, 93, 3311-3313
20. Schild, H. G.; Tirrel, D. A. J. Phys. Chem. 1990, 94, 4352-4356
21. Shirota, H.; Kuwabara, N.; Ohkawa, K.; Horie, K. J. Phys. Chem. B 1999, 103, 10400-10408
22. Dhara, D.; Rathna, G. V. N.; Chatterji, P. R. Langmuir 2000, 16, 2424-2429
23. Tsuboi, Y.; Yoshida, Y.; Okada, K.; Kitamura, N. J. Phys. Chem. B 2008, 112, 2562-2565
24. Tanaka, F.; Koga, T.; Winnik, F. M. Phys. Rev. Lett. 2008, 101 028302 [1-4]
25. Pamies, R.; Zhu, K. Z.; Kjøniksen, A. L.; Nyström, B. Polym. Bull. 2009, 62, 487-502
26. Yoshida, R.; Kokufuta, E.; Yamaguchi, T. Chaos 1999, 9, 260-266
27. Wei, H.; Yu, H.; Zhang, A. Y.; Sun, L. G.; Hou, D.; Feng, Z. G. Macromolecules 2005, 38, 8833-8839
28. Shan, J.; Zhao, Y.; Granqvist, N.; Tenhu, H. Macromolecules 2009, 42, 2696-2701
29. Tasaki, K. J. Am. Chem. Soc. 1996, 118, 8459-8469
30. Borodin, O.; Bedrov, D.; Smith, G. D. J. Phys. Chem. B 2002, 106, 5194-5199
31. Bedrov, D.; Smith, G. D. Langmuir 2006, 22, 6189-6194
32. Hess, B.; Sayar, M.; Holm, C. Macromolecules 2007, 40, 1703-1707
33. Wu, Y. B.; Joseph, S.; Aluru, N. R. J. Phys. Chem. B 2009, 113, 3512-3520
34. Gotlib, I. Y.; Piotrovskaya, E. M.; de Leeuw, S. W. J. Phys. Chem. C 2007, 111, 6613-6620
35. Tanis, I.; Tragoudaras, D.; Karatasos, K.; Anastasiadis, S. H. J. Phys. Chem. B 2009, 113, 5356-5368
36. Tamai, Y.; Tanaka, H.; Nakanishi, K. Macromolecules 1996, 29, 6750-6760
37. Tamai, Y.; Tanaka, H.; Nakanishi, K. Macromolecules 1996, 29, 6761-6769
38. Tamai, Y.; Tanaka, H. Chem. Phys. Lett. 1998, 285, 127-132
39. Tamai, Y.; Tanaka, H. Fluid Phase Equilib. 1998, 144, 441-448
40. Muller-Plathe, F.; van Gunsteren, W. F. Polymer 1997, 38, 2259-2268
41. Muller-Plathe, F. J. Membr. Sci. 1998, 141, 147-154
42. Chiessi, E.; Cavalieri, F.; Paradossi, G. J. Phys. Chem. B 2007, 111, 2820-2827
43. Longhi, G.; Lebon, F.; Abbate, S.; Fornili, S. L. Chem. Phys. Lett. 2004, 386, 123-127
44. Gangemi, F.; Longhi, G.; Abbate, S.; Lebon, F.; Cordone, R.; Ghilardi, G. P.; Fornili, S. L. J. Phys. Chem. B 2008, 112, 11896-11906
45. Brooks, B. R.; Brooks, C. L.; Mackerell, A. D.; Nilsson, L.; Petrella, R. J.; Roux, B.; Won, Y.; Archontis, G.; Bartels, C.; Boresch, S.; Caflisch, A.; Caves, L.; Cui, Q.; Dinner, A. R.; Feig, M.; Fischer, S.; Gao, J.; Hodoscek, M.; Im, W.; Kuczera, K.; Lazaridis, T.; Ma, J.; Ovchinnikov, V.; Paci, E.; Pastor, R. W.; Post, C. B.; Pu, J. Z.; Schaefer, M.; Tidor, B.; Venable, R. M.; Woodcock, H. L.; Wu, X.; Yang, W.; York, D. M.; Karplus, M. J. Comput. Chem. 2009, 30, 1545-1614
46. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Di Nola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
47. Lindahl, E.; Hess, B.; van der Spoel, D. J. Mol. Mod. 2001, 7, 306-317
48. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701-1718
49. Schuler, L. D.; van Gunsteren, W. F. Mol. Simul. 2000, 25, 301-319
50. Schuler, L. D.; Daura, X.; van Gunsteren, W. F. J. Comput. Chem. 2001, 22, 1205-1218
51. Lins, R. D.; Hünenberger, P. H. J. Comput. Chem. 2005, 26, 1400-1412
52. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. Intermolecular Forces; Reidel: Dordrecht, The Netherlands, 1981; 331 - 342.
53. Hockney, R. W. Methods Comput. Phys. 1970, 9, 136-210
54. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. J. Comput. Phys. 1977, 23, 327-341
55. Luzar, A.; Chandler, D. Nature 1996, 379, 55-57
56. Luzar, A. J. Chem. Phys. 2000, 113, 10663-10675
57. Paul, S.; Chandra, A. Chem. Phys. Lett. 2004, 386, 218-224
58. Liu, P.; Harder, E.; Berne, B. J. J. Phys. Chem. B 2005, 109, 2949-2955
59. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford University Press: New York, 1987.
60. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38
61. B = 8/3 π 2 R M S F 2
62. Singh, G. P.; Parak, F.; Hunklinger, S.; Dransfeld, K. Phys. Rev. Lett. 1981, 47, 685-688
63. Koenig, S. H.; Hallenga, K.; Shporer, M. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 2667-2671
64. Doster, W.; Bachleitner, A.; Dunau, R.; Hiebl, M.; Lüscher, E. Biophys. J. 1986, 50, 213-219
65. Steinhoff, H. J.; Kramm, B.; Hess, G.; Owerdieck, C.; Redhardt, A. Biophys. J. 1993, 65, 1486-1495
66. Denisov, V. P.; Halle, B. Biochemistry 1998, 37, 9595
67. Teixeira, J. Gen. Physiol. Biophys. 2009, 28, 168-173
68. Paradossi, G.; Cavalieri, F.; Chiessi, E.; Telling, M. T. F. J. Phys. Chem. B 2003, 107, 8363-8371
69. Cavalieri, F.; Chiessi, E.; Finelli, I.; Natali, F.; Paradossi, G.; Telling, M. F. Macromol. Biosci. 2006, 6, 579-589
70. Tehei, M.; Franzetti, B.; Wood, K.; Gabel, F.; Fabiani, E.; Jasnin, M.; Zamponi, M.; Oesterhelt, D.; Zaccai, G.; Ginzburg, M.; Ginzburg, B. Z. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 766-771
71. Netz, P. A.; Dorfmüller, T. J. Phys. Chem. B 1998, 102, 4875-4886
72. Mijović, J.; Zhang, H. J. Phys. Chem. B 2004, 108, 2557-2563
73. Chiessi, E.; Paradossi, G.; Cavalieri, F. J. Phys. Chem. B 2005, 109, 8091-8096
74. Bizzarri, A. R.; Cannistraro, S. J. Phys. Chem. B 2002, 106, 6617-6633
75. Matubayasi, N.; Levy, R. M. J. Phys. Chem. 1996, 100, 2681-2688
76. Pratt, L. R.; Pohorille, A. Chem. Rev. 2002, 102, 2671-2692
77. ten Wolde, P. R.; Sun, S. X.; Chandler, D. Phys. Rev. E 2001, 65, 011201-011209
78. Yoshida, K.; Ibuki, K.; Ueno, M. J. Chem. Phys. 1998, 108, 1360-1367
79. Haselmeier, R.; Holz, M.; Marbach, W.; Weingartner, H. J. Phys. Chem. 1995, 99, 2243-2246
80. Shimizu, A.; Fumino, K.; Yukiyasu, K.; Taniguchi, Y. J. Mol. Liq. 2000, 85, 269-278
81. Okouchi, S.; Moto, T.; Ishihara, Y.; Numajiri, H.; Uedaira, H. J. Chem. Soc. Faraday Trans. 1996, 92, 1853-1857
82. Ishihara, Y.; Okouchi, S.; Uedaira, H. J. Chem. Soc. Faraday Trans. 1997, 93, 3337-3342
83. Kaatze, U.; Gerke, H.; Pottel, R. J. Phys. Chem. 1986, 90, 5464-5466
84. Wachter, W.; Buchner, R.; Hefter, G. J. Phys. Chem. B 2006, 110, 5147-5154
85. Harris, K. R.; Newitt, P. J. J. Phys. Chem. B 1998, 102, 8874-8879
86. Chara, O.; McCarthya, A. N.; Ferrara, C. G.; Caffarena, E. R.; Grigera, J. R. Physica A 2009, 388, 4551-4559
87. Silvestrelli, P. L. J. Phys. Chem. B 2009, 113, 10728-10731
88. Paradossi, G.; Cavalieri, F.; Chiessi, E. Carbohydr. Res. 2005, 340, 921-927
89. Krynicki, K.; Green, C. D.; Sawyer, D. W. Faraday Discuss. Chem. Soc. 1978, 66, 199-208
90. Teixeira, J.; Bellissent-Funel, M. C.; Chen, S. H.; Dianoux, A. J. Phys. Rev. A 1985, 31, 1913-1917
91. Osaka, N.; Shibayama, M.; Kikuchi, T.; Yamamuro, O. J. Phys. Chem. B 2009, 113, 12870-12876
92. Singwi, K. S.; Sjolander, A. Phys. Rev. 1960, 119, 863-871
93. Ghugare, S. V.; Chiessi, E.; Telling, M. F.; Deriu, A.; Gerelli, Y.; Wuttke, J.; Paradossi, G. J. Phys. Chem. B Submitted for publication, 2010.