Multi-scale models for cross-linked sulfonated poly (1, 3-cyclohexadiene) polymer

Polymer

Volumn 53, Issue 7, 2012, Pages 1517-1528

  Wang, Qifei ^a   Keffer, David J ^a   Deng, Suxiang ^b   Mays, Jimmy ^b  

^a University of Tennessee   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

Coarse grained; Molecular dynamics; Poly (1, 3 cyclohexadiene)

Indexed keywords

ARCHITECTURE; CHAINS; DISTRIBUTION FUNCTIONS; ITERATIVE METHODS; MOLECULAR DYNAMICS; PROBABILITY DISTRIBUTIONS; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); STRUCTURAL PROPERTIES; SULFUR;

ATOMISTIC SIMULATIONS; COARSE-GRAINED; DIFFERENT ARCHITECTURES; MOLECULAR DYNAMICS SIMULATIONS; PAIR CORRELATION FUNCTIONS; POLY (1 , 3CYCLOHEXADIENE); PROTON EXCHANGE MEMBRANES; SULFONIC ACID GROUPS;

CROSSLINKING;

EID: 84862794831     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2012.02.005     Document Type: Article

References (54)

1. I. Natori, K. Imaizumi, H. Yamagishi, and M. Kazunori J Polym Sci Part B Polym Phys 36 1998 1657 1668
2. S.I. Yun, K. Terao, K.L. Hong, Y.B. Melnichenko, G.D. Wignall, and P.F. Britt Macromolecules 39 2006 897 899
3. I. Natori, and S. Natori J Polym Sci Part A Polym Chem 47 2009 2132 2142
4. I. Natori, S. Natori, and K. Ogino Macromolecules 42 2009 1964 1969
5. I. Natori, S. Natori, and H. Sato Polymer 47 2006 7123 7130
6. J.L. David, S.P. Gido, K.L. Hong, J. Zhou, J.W. Mays, and N.B. Tan Macromolecules 32 1999 3216 3226
7. K. Hong, P.F. Britt, and J.W. Mays Polym Prepr (Am Chem Soc Div Polym Chem) 45 2004 311 312
8. K. Hong, M. Liu, and J.W. Mays Polym Prepr (Am Chem Soc Div Polym Chem) 44 2003 657 658
9. Mays JW, Deng S, Mauritz KA, Hassan MK, Gido SP. Polyelectrolytes comprising sulfonated polydienes and poly(alkylene oxides) and related methods. 2009. p. 52, Cont.-in-part of U.S. Ser. No. 906,118.
10. S.I. Yun, K. Hong, Y.B. Melnichenko, G.D. Wignall, and J.W. Mays Polym Prepr (Am Chem Soc Div Polym Chem) 47 2006 620 621
11. K. Kremer Macromol Chem Phys 204 2003 257 264
12. Q.F. Wang, D.J. Keffer, D.M. Nicholson, and J.B. Thomas Macromolecules 43 2010 10722
13. W.L. Jorgensen, J.D. Madura, and C.J. Swenson J Am Chem Soc 106 1984 6638 6646
14. W.L. Jorgensen, D.S. Maxwell, and J. TiradoRives J Am Chem Soc 118 1996 11225 11236
15. J.I. Siepmann, and M.G. Martin J Phys Chem B 102 1998 2569 2577
16. J.C. Smith, and M. Karplus J Am Chem Soc 114 1992 801 812
17. S.J. Weiner, P.A. Kollman, D.T. Nguyen, and D.A. Case J Comput Chem 7 1986 230 252
18. Q.F. Wang, D.J. Keffer, S. Petrovan, and J.B. Thomas J Phys Chem B 114 2010 786 795
19. C.X. Chen, P. Depa, V.G. Sakai, J.K. Maranas, J.W. Lynn, and I. Peral J Chem Phys 124 2006
20. C.X. Chen, P. Depa, J.K. Maranas, and V.G. Sakai J Chem Phys 128 2008
21. K. Kremer, V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, B.A. Mann, and R. Voelkel Macromolecules 40 2007 7026 7035
22. B. Rousseau, F. Lahmar, C. Tzoumanekas, and D.N. Theodorou Macromolecules 42 2009 7485 7494
23. V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, and K. Kremer Macromolecules 39 2006 6708 6719
24. V.A. Harmandaris, D. Reith, N.F.A. Van der Vegt, and K. Kremer Macromol Chem Phys 208 2007 2109 2120
25. M.G. Guenza J Phys Condens Matter 20 2008 033101
26. J. McCarty, and M.G. Guenza J Chem Phys 133 2010
27. Q.F. Wang, D.J. Keffer, D.M. Nicholson, and J.B. Thomas Phys Rev E 81 2010 061204
28. G.S. Grest, Q.F. Wang, P. in't Veld, and D.J. Keffer J Chem Phys 134 2011
29. E. Brini, V. Marcon, and N.F.A. van der Vegt Phys Chem Chem Phys 13 2011 10468 10474
30. H. Fukunaga, T. Aoyagi, J. Takimoto, and M. Doi Comput Phys Commun 142 2001 224 226
31. N.F.A. van der Vegt, D. Fritz, V.A. Harmandaris, and K. Kremer Macromolecules 42 2009 7579 7588
32. D. Reith, M. Putz, and F. Muller-Plathe J Comput Chem 24 2003 1624 1636
33. K. Kamio, K. Moorthi, and D.N. Theodorou Macromolecules 40 2007 710 722
34. C. Peter, L. Delle Site, and K. Kremer Soft Matter 4 2008 859 869
35. D. Bedrov, C. Ayyagari, and G.D. Smith J Chem Theory Comput 2 2006 598 606
36. J. Fischer, D. Paschek, A. Geiger, and G. Sadowski J Phys Chem B 112 2008 13561 13571
37. W.L. Jorgensen, J.P. Ulmschneider, and J. Tirado-Rives J Phys Chem B 108 2004 16264 16270
38. S.T. Cui, J.W. Liu, M.E. Selvan, D.J. Keffer, B.J. Edwards, and W.V. Steele J Phys Chem B 111 2007 2208 2218
39. S.S. Jang, V. Molinero, T. Cagin, and W.A. Goddard J Phys Chem B 108 2004 3149 3157
40. A. Vishnyakov, and A.V. Neimark J Phys Chem B 105 2001 7830 7834
41. J. Ennari, M. Elomaa, and F. Sundholm Polymer 40 1999 5035 5041
42. B.F. Abu-Sharkh Computational Theor Polym Sci 11 2001 29 34
43. J.P. Dacquin, H.E. Cross, D.R. Brown, T. Duren, J.J. Williams, and A.F. Lee Green Chem 12 2010 1383 1391
44. D. Wolf, P. Keblinski, S.R. Phillpot, and J. Eggebrecht J Chem Phys 110 1999 8254 8282
45. S. Nose J Chem Phys 81 1984 511 519
46. W.G. Hoover Phys Rev A 31 1985 1695 1697
47. D.J. Keffer, C. Baig, P. Adhangale, and B.J. Edwards Mol Simul 32 2006 345 356
48. M. Tuckerman, B.J. Berne, and G.J. Martyna J Chem Phys 99 1993 2278 2279
49. A. Villa, C. Peter, and N.F.A. van der Vegt J Chem Theory Comput 6 2010 2434 2444
50. D.J. Keffer, Q.F. Wang, D.M. Nicholson, and J.B. Thomas Macromolecules 43 2010 10722 10734
51. M.G. Guenza J Phys-Cond Matt 20 2008
52. J.R. Silbermann, S.H.L. Klapp, M. Schoen, N. Chennamsetty, H. Bock, and K.E. Gubbins J Chem Phys 124 2006 074105
53. K. Kremer, D. Fritz, K. Koschke, V.A. Harmandaris, and N.F.A. van der Vegt Phys Chem Chem Phys 13 2011 10412 10420
54. P. Depa, C.X. Chen, and J.K. Maranas J Chem Phys 134 2011