Microsecond atomic-scale molecular dynamics simulations of polyimides

Macromolecules

Volumn 46, Issue 15, 2013, Pages 6357-6363

  Lyulin, S V ^a,b   Gurtovenko, A A ^a,b   Larin, S V ^a   Nazarychev, V M ^a   Lyulin, A V ^c  

^a INSTITUTE OF MACROMOLECULAR COMPOUNDS   (Russian Federation)

^b ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE DIPOLE INTERACTIONS; END-TO-END DISTANCES; MOLECULAR DYNAMICS SIMULATIONS; POLYMER DENSITIES; POLYMER STRUCTURE; POLYMER SYSTEMS; RADIUS OF GYRATION; STRUCTURAL CHARACTERISTICS;

ATOMS; ELECTROSTATICS; GLASS; MOLECULAR DYNAMICS; POLYMER MELTS;

POLYIMIDES;

EID: 84881587758     PISSN: 00249297     EISSN: 15205835     Source Type: Journal    
DOI: 10.1021/ma4011632     Document Type: Article

References (81)

1. Allegra, G.; Raos, G.; Vacatello, M. Prog. Polym. Sci. 2008, 33, 683-731
2. Zeng, Q. H.; Yu, A. B.; Lu, G. Q. Prog. Polym. Sci. 2008, 33, 191-269
3. Batistakis, C.; Lyulin, A. V.; Michels, M. A. J. Macromolecules 2012, 45, 7282-7292
4. Neyertz, S. Soft Mater. 2007, 4, 15-83
5. Wang, X.-Y.; in 't Veld, P. J.; Lu, Y.; Freeman, B. D.; Sanchez, I. C. Polymer 2005, 46, 9155-9161
6. Xia, J.; Liu, S.; Pallathadka, P. K.; Chng, M. L.; Chung, T. S. Ind. Eng. Chem. Res. 2010, 49, 12014-12021
7. Bessonov, M. I.; Koton, M. M.; Kudryavtsev, V. V. Polyimides-thermally stable polymers; Consultants Bureau: New York, 1987.
8. Bell, V. L.; Stump, B. L.; Gager, H. J. Polym. Sci., Part A: Polym. Chem. 1975, 14, 2275-2291
9. Sroog, C. E. Prog. Polym. Sci. 1991, 16, 561-694
10. Koton, M. M.; Panov, Yu. N.; Svetlichnyi, V. M.; Shibaev, L. A. Polyimides: Materials, Chemistry and Characterization; Feger, C.; McGrath, J. E., Eds.; Elsevier Science Publishers B.V.: Amsterdam, The Netherlands, 1989; p 403.
11. Svetlichnyi, V. M.; Zhukova, T. I.; Kudriavtsev, V. V.; Gubanova, G. N.; Yudin, V. E.; Leksovskii, A. M. Polym. Eng. Sci. 1995, 16, 1321-1324
12. Wang, Y.; Jiang, L. Y.; Matsuura, T.; Chung, T. S.; Goh, S. H. J. Membr. Sci. 2008, 318, 217-226
13. Peng, N.; Chung, T. S.; Chng, M. L.; Aw, W. J. Membr. Sci. 2010, 360, 48-57
14. Hegde, M.; Lafont, U.; Norder, B.; Picken, S. J.; Samulski, E. T.; Rubinstein, M.; Dingemans, T. Macromolecules 2013, 46, 1492-1503
15. Liaw, D.-J.; Wang, K.-L.; Huang, Y.-C.; Lee, K.-R.; Lai, J.-Y.; Ha, C.-S. Prog. Polym. Sci. 2012, 37, 907-974
16. Ghosh, M. K.; Mittal, K. L. Polyimides: Fundamentals and Applications; Marcel Dekker: New York, 1996.
17. Zhang, R.; Mattice, W. L. J. Membr. Sci. 1995, 108, 15-23
18. Hofmann, D.; Fritz, L.; Ulbrich, J.; Paul, D. Comput. Theor. Polym. Sci. 2000, 10, 419-436
19. Neyertz, S.; Brown, D. Macromolecules 2008, 41, 2711-2721
20. Heuchel, M.; Hofmann, D.; Pullumbi, P. Macromolecules 2004, 37, 201-214
21. Nagel, C.; Schmidtke, E.; Günther-Schade, K.; Hofmann, D.; Fritsch, D.; Strunskus, T.; Faupel, F. Macromolecules 2000, 33, 2242-2248
22. Hofmann, D.; Fritz, L.; Ulbrich, J.; Schepers, C.; Böhning., M. Macromol. Theory Simul. 2000, 9, 293-327
23. Hölck, O.; Heuchel, M.; Böhning, M.; Hofmann, D. J. Polym. Sci., Part B: Polym. Phys. 2008, 46, 59-71
24. Neyertz, S.; Douanne, A.; Brown, D. J. Membr. Sci. 2006, 280, 517-529
25. Neyertz, S.; Douanne, A.; Brown, D. Macromolecules 2005, 38, 10286-10298
26. Neyertz, S.; Brown, D. Macromolecules 2004, 37, 10109-10122
27. Neyertz, S.; Brown, D. Macromolecules 2009, 42, 8521-8533
28. Pandiyan, S.; Brown, D.; Neyertz, S.; van der Vegt, N. F. A. Macromolecules 2010, 43, 2605-2621
29. Neyertz, S.; Brown, D.; Pandiyan, S.; van der Vegt, N. F. A. Macromolecules 2010, 43, 7813-7827
30. Neyertz, S. Macromol. Theory Simul. 2007, 16, 513-524
31. Velioğlu, M. G.; Ahunbay, S. B.; Tantekin-Ersolmaz J. Membr. Sci. 2012, 417-418, 217-227
32. Minellia, M.; De Angelisa, M. G.; Hofmann, D. Fluid Phase Equilib. 2012, 333, 87-96
33. Chen, Y.; Huang, S. P.; Liu, Q. L.; Broadwell, A. M.; Zhu, J. J. Appl. Polym. Sci. 2011, 120, 1859-1865
34. Chen, Y.; Liu, Q. L.; Zhu, A. M. J. Membr. Sci. 2010, 348, 204-212
35. Zhang, L.; Xiao, Y.; Chung, T.-S.; Jiang, J. Polymer 2010, 51, 4439-4447
36. Pan, R.; Zhao, W.; Zhou, T.; Zhang, A. J. Polym. Sci., Part B: Polym. Phys. 2010, 48, 595-599
37. Li, M.; Liu, X. Y.; Qin, J. Q. Express Polym. Lett. 2009, 3, 665-675
38. Qi, D.; Hinkley, J.; He, G. Modelling Simul. Mater. Sci. Eng. 2005, 13, 493-507
39. Buchholz, J.; Paul, W.; Varnik, F. J. Chem. Phys. 2002, 117, 7364-7372
40. Theodorou, D. N.; Suter, U. W. Macromolecules 1985, 18, 1467-1478
41. Theodorou, D. N.; Suter, U. W. Macromolecules 1986, 19, 139-154
42. Harmandaris, V. A.; Mavrantzas, V. G.; Theodorou, D. N. Macromolecules 1998, 31, 7934-7943
43. Mulder, T.; Harmandaris, V. A.; Lyulin, A. V.; van der Vegt, N. F. A.; Kremer, K.; Michels, M. A. J. Macromolecules 2009, 42 (1) 384-391
44. Neyertz, S.; Brown, D. J. Chem. Phys. 2001, 115, 708-717
45. Pandiyan, S.; Brown, D.; van der Vegt, N. F. A.; Neyertz, S. J. Polym. Sci., Part B: Polym. Phys. 2009, 47, 1166-1180
46. Müller-Plathe, F. ChemPhysChem. 2002, 3, 754-769
47. Harmandaris, V. A.; Reith, D.; van der Vegt, N. F. A.; Kremer, K. Macromol. Chem. Phys. 2007, 208, 2109-2120
48. Komarov, P. V.; Yu-Tsung, C.; Shih-Ming, C.; Khalatur, P. G.; Reineker, P. Macromolecules 2007, 40, 8104-8113
49. Mondello, M.; Yang, H.-J.; Furuya, H.; Roe, R.-J. Macromolecules 1994, 27, 3566-3574
50. Furuya, H.; Mondello, M.; Yang, H.-J.; Roe, R.-J.; Erwin, R. W.; Han, C. C.; Smith, S. D. Macromolecules 1994, 27, 5674-5680
51. Roe, R.-J.; Mondello, M.; Furuya, H.; Yang, H.-J. Macromolecules 1995, 28, 2807-2818
52. Pinel, E.; Brown, D.; Bas, C.; Mercier, R.; Albérola, N. D.; Neyertz, S. Macromolecules 2002, 35, 10198-10209
53. Liang, T.; Yang, X.; Zhang, X. J. Polym. Sci., Part B: Polym. Phys. 2001, 39, 2243-2251
54. Heuchel, M.; Hofmann, D. Desalination 2002, 144, 67-72
55. Marque, G.; Neyertz, S.; Verdu, J.; Prunier, V.; Brown, D. Macromolecules 2008, 41, 3349-3362
56. Kruse, J.; Kanzow, J.; Rätzke, K.; Faupel, F.; Heuchel, M.; Frahn, J.; Hofmann, D. Macromolecules 2005, 38, 9638-9643
57. Trohalaki, S.; Kedziora, G. S.; Pachter, R. Polymer 2012, 53, 3421-3425
58. Yani, Y.; Lamm, M. H. Polymer 2009, 50, 1324-1332
59. Perez, A.; Luque, F. J.; Orozco, M. J. Am. Chem. Soc. 2007, 129, 14739-14745
60. Kasson, P. M.; Pande, V. S. PLOS Comput. Biol. 2007, 3, 2228-2238
61. Pianaa, S.; Lindorff-Larsena, K.; Shaw, D.E.. Proc. Natl Acad. Sci. U.S.A. 2012, 109 (44) 17845-17850
62. Shaw, D. E.; Maragakis, P.; Lindorff-Larsen, K.; Piana, S.; Dror, R. O.; Eastwood, M. P.; Bank, J. A.; Jumper, J. M.; Salmon, J. K.; Shan, Y.; Wriggers, W. Science 2010, 330, 341-346
63. Lyulin, S. V.; Larin, S. V.; Gurtovenko, A. A.; Lukasheva, N. V.; Yudin, V. E.; Svetlichnyi, V. M.; Lyulin, A. V. Polym. Sci., Ser. A 2012, 54, 631-643
64. Yudin, V. E. Private communication.
65. Oostenbrink, C.; Villa, A.; Mark, A. E.; van Gunsteren, W. F. J. Comput. Chem. 2004, 25, 1656-1676
66. Granovsky, A. A. Firefly version 7.1.G, http://classic.chem.msu.su/gran/ firefly/index.html
67. Bulgarevich, S. B.; Movshovich, D.Ya.; Ivanova, N. A.; Filippov, S. E.; Finocchiaro, P.; Failla, S. J. Mol. Struct. 1991, 249, 365-376
68. Cumper, C. W. N.; Read, J. F.; Voge, A. I. J. Chem. Soc. A 1966, 239-242
69. Cumper, C. W. N.; Rossiter, R. F. Trans. Faraday Soc. 1969, 65, 2900-2905
70. Toshiyasu, Y.; Taniguchi, Y.; Fujishiro, R.; Yoshihara, M. Bull. Chem. Soc. Jpn. 1969, 42, 1878-1881
71. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092
72. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8593
73. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. J. Comput. Chem. 1997, 18, 1463-1472
74. Berendsen, H. J. C. In Computer Simulations in Materials Science. Meyer, M.; Pontikis, V., Eds.; Kluwer: Dordrecht, The Netherlands, 1991.
75. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447
76. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhoff, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701-1718
77. Lee, C. J. J. Macromol. Sci., Rev. Macromol. Chem. Phys. 1989, 29, 431
78. Nazarychev, V. M.; Larin, S. V.; Lukasheva, N. V.; Glova, A. D.; Lyulin, S. V. Polym. Sci., Ser. A 2013, 10.7868/S0507547513080084
79. Komarov, P. V.; Chiu, Y.-T.; Chen, S.-M.; Reineker, P. Macromol. Theory Simul. 2010, 19, 64-73
80. Clancy, T. C. Polymer 2004, 45, 7001-7010
81. Vettorel, T.; Kremer, K. Macromol. Theory Simul. 2010, 19, 44-56