Hydrogen-bonded aggregates in precise acid copolymers

Journal of Chemical Physics

Volumn 140, Issue 5, 2014, Pages

  Lueth, Christopher A ^a   Bolintineanu, Dan S ^a   Stevens, Mark J ^a   Frischknecht, Amalie L ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALIPHATIC COMPOUNDS; DIMERS; ETHYLENE; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; X RAY SCATTERING;

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; LARGE AGGREGATES; LOW WAVE-VECTOR; POLY(ETHYLENE-CO-ACRYLIC ACID); POLYMER BACKBONES; SIMILAR DISTANCE; SPACER LENGTHS; STRUCTURE FACTORS;

AGGREGATES;

EID: 84905567410     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4863326     Document Type: Article

References (30)

1. T. W. Baughman, C. D. Chan, K. I. Winey, and K. B. Wagener, Macromolecules 40, 6564 (2007). 10.1021/ma070841r
2. G. Rojas, B. Inci, Y. Wei, and K. B. Wagener, J. Am. Chem. Soc. 131, 17376 (2009). 10.1021/ja907521p
3. K. L. Opper, D. Markova, M. Klapper, K. Muellen, and K. B. Wagener, Macromolecules 43, 3690 (2010). 10.1021/ma902659y
4. M. E. Seitz, C. D. Chan, K. L. Opper, T. W. Baughman, K. B. Wagener, and K. I. Winey, J. Am. Chem. Soc. 132, 8165 (2010). 10.1021/ja101991d
5. L. M. Hall, M. E. Seitz, K. I. Winey, K. L. Opper, K. B. Wagener, M. J. Stevens, and A. L. Frischknecht, J. Am. Chem. Soc. 134, 574 (2012). 10.1021/ja209142b
6. D. S. Bolintineanu, M. J. Stevens, and A. L. Frischknecht, Macromolecules 46, 5381 (2013). 10.1021/ma400848m
7. C. F. Buitrago, D. S. Bolintineanu, M. E. Seitz, K. L. Opper, K. B. Wagener, M. J. Stevens, A. L. Frischknecht, and K. I. Winey, "Direct comparisons of X-ray scattering and atomistic molecular dynamics simulations for precise acid copolymers and ionomers "(unpublished);
8. C. F. Buitrago, "Morphologies of precise polyethylene-based acid copolymers and ionomers,"Ph.D. thesis, University of Pennsylvania, 2013.
9. A. Eisenberg and J. S. Kim, Introduction to Ionomers (Wiley-Interscience, New York, 1998).
10. C. F. Buitrago, K. L. Opper, K. B. Wagener, and K. I. Winey, ACS Macro Lett. 1, 71 (2012). 10.1021/mz2000237
11. C. F. Buitrago, J. E. Jenkins, K. L. Opper, B. S. Aitken, K. B. Wagener, T. M. Alam, and K. I. Winey, Macromolecules 46, 9003 (2013). 10.1021/ma4013169
12. L. M. Hall, M. J. Stevens, and A. L. Frischknecht, Phys. Rev. Lett. 106, 127801 (2011). 10.1103/PhysRevLett.106.127801
13. D. S. Bolintineanu, M. J. Stevens, and A. L. Frischknecht, ACS Macro Lett. 2, 206 (2013). 10.1021/mz300611n
14. T. M. Alam, J. E. Jenkins, M. E. Seitz, C. F. Buitrago, K. I. Winey, K. L. Opper, and K. B. Wagener, NMR Spectroscopy of Polymers: Innovative Strategies for Complex Macromolecules (American Chemical Society, Washington, D.C., 2011), pp. 115-131.
15. X. Lu and R. A. Weiss, Macromolecules 28, 3022 (1995). 10.1021/ma00113a002
16. J. Y. Lee, P. C. Painter, and M. M. Coleman, Macromolecules 21, 346 (1988). 10.1021/ma00180a011
17. C. S. Cleveland, S. P. Fearnley, Y. Hu, M. E. Wagman, P. C. Painter, and M. M. Coleman, J. Macromol. Sci., Part B 39, 197 (2000). 10.1081/MB-100100380
18. J. A. Elliott and S. J. Paddison, Phys. Chem. Chem. Phys. 9, 2602 (2007). 10.1039/b701234a
19. S. Roy, T. M. Ataol, and F. Mueller-Plathe, J. Phys. Chem. B 112, 7403 (2008). 10.1021/jp0757107
20. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225 (1996). 10.1021/ja9621760
21. J. N. C. Lopes, A. A. H. Padua, and K. Shimizu, J. Phys. Chem. B 112, 5039 (2008). 10.1021/jp800281e
22. S. Riahi, S. Eynollahi, and M. R. Ganjali, Int. J. Electrochem. Sc. 4, 1309 (2009).
23. See supplementary material at http://dx.doi.org/10.1063/1.4863326 E-JCPSA6-140-020405 for details of the force field; further discussion and plots comparing S(q) from our current and previous simulations; and a graph of aggregate size distributions for p15AA.
24. S. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
25. See http://towhee.sourceforge.net/ for information about the MCCCS Towhee code.
26. D. Waasmaier and A. Kirfel, Acta Crystallogr. A51, 416 (1995). 10.1107/S0108767394013292
27. C. F. Buitrago, T. M. Alam, K. L. Opper, B. S. Aitken, K. B. Wagener, and K. I. Winey, Macromolecules 46, 8995 (2013). 10.1021/ma4013175
28. J. Dong, Y. Ozaki, and K. Nakashima, Macromolecules 30, 1111 (1997). 10.1021/ma960693x
29. J. P. Lommerse, S. L. Price, and R. Taylor, J. Comput. Chem. 18, 757 (1997). 10.1002/(SICI)1096-987X(19970430)18:6<757::AID-JCC3>3.0.CO;2-R
30. J. E. Jenkins, M. E. Seitz, C. F. Buitrago, K. I. Winey, K. L. Opper, T. W. Baughman, K. B. Wagener, and T. M. Alam, Polymer 53, 3917 (2012). 10.1016/j.polymer.2012.06.019