Atomistic simulation of water percolation and proton hopping in Nafion fuel cell membrane

Journal of Physical Chemistry B

Volumn 114, Issue 43, 2010, Pages 13681-13690

  Devanathan, Ram ^a   Venkatnathan, Arun ^b   Rousseau, Roger ^a   Dupuis, Michel ^a   Frigato, Tomaso ^c   Gu, Wei ^d   Helms, Volkhard ^d  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH   (India)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

^d SAARLAND UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

FUEL CELLS; HYDRATES; HYDRATION; MOLECULAR DYNAMICS; MOLECULES; PERCOLATION (FLUIDS); QUANTUM CHEMISTRY; SOLVENTS;

ATOMIC LEVELS; ATOMISTIC SIMULATIONS; CLASSICAL MOLECULAR DYNAMICS; HYDRATION LEVELS; HYDROGEN BONDED NETWORK; MEAN RESIDENCE TIME; MOLECULAR DYNAMICS METHODS; ORDERS OF MAGNITUDE; PERCOLATION THRESHOLDS; PROTON DIFFUSION; PROTON HOPPING; PROTON TRANSPORT; QUANTITATIVE ANALYSIS; STRUCTURAL DIFFUSION; WATER MOLECULE; WATER NETWORKS; WATER PERCOLATION;

PROTONS;

EID: 78549258842     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp103398b     Document Type: Article

References (59)

1. Gu, W.; Helms, V. J. Am. Chem. Soc. 2009, 131, 2080-2081.
2. Devanathan, R. Energy Environ. Sci. 2008, 1, 101-119.
3. Mauritz, K. A.; Moore, R. B. Chem. Rev. 2004, 104, 4535-4585.
4. Laporta, M.; Pegoraro, M.; Zanderighi, L. Phys. Chem. Chem. Phys. 1999, 1, 4619-4628.
5. Gruger, A.; Regis, A.; Schmatko, T.; Colomban, P. Vibr. Spectros. 2001, 26, 215-225.
6. Paddison, S. J. J. New. Mater. Electrochem. Syst. 2001, 4, 197-207.
7. Schmidt-Rohr, K.; Chen, Q. Nat. Mater. 2008, 7, 75-83.
8. Zawodzinski, T. A.; Davey, J.; Valerio, J.; Gottesfeld, S. Electrochim. Acta 1995, 40, 297-302.
9. Kreuer, K.-D.; Paddison, S. J.; Spohr, E.; Schuster, M. Chem. Rev. 2004, 104, 4637-4678.
10. Agmon, N. Chem. Phys. Lett. 1995, 244, 456-462.
11. Marx, D. Chem Phys Chem 2006, 7, 1848-1870.
12. Elliott, J. A.; Paddison, S. J. Phys. Chem. Chem. Phys. 2007, 9, 2602-2618.
13. Paddison, S. J.; Elliott, J. A. J. Phys. Chem. A 2005, 109, 7583-7593.
14. Glezakou, V.-A.; Dupuis, M.; Mundy, C. J. Phys. Chem. Chem. Phys. 2007, 9, 5752-5760.
15. Roudgar, A.; Narasimhachary, S. P.; Eikerling, M. Chem. Phys. Lett. 2008, 457, 337-341.
16. Choe, Y.-K.; Tsuchida, E.; Ikeshoji, T.; Yamakawa, S.; Hyodo, S. Phys. Chem. Chem. Phys. 2009, 11, 3892-3899.
17. Spohr, E.; Commer, P.; Kornyshev, A. A. J. Phys. Chem. B 2002, 106, 10560-10569.
18. Kornyshev, A. A.; Kuznetsov, A. M.; Spohr, E.; Ulstrup, J. J. Phys. Chem. B 2003, 107, 3351-3366.
19. Petersen, M. K.; Wang, F.; Blake, N. P.; Metiu, H.; Voth, G. A. J. Phys. Chem. B 2005, 109, 3727-3730.
20. Paul, R.; Paddison, S. J. J. Chem. Phys. 2005, 123, 224704.
21. Vishnyakov, A.; Neimark, A. V. J. Phys. Chem B 2001, 105, 9586-9594.
22. Urata, S.; Irisawa, J.; Takada, A.; Shinoda, W.; Tsuzuki, S.; Mikami, M. J. Phys. Chem. B 2005, 109, 4269-4278.
23. Jang, S. S.; Molinero, V.; Caǧin, T.; Goddard, W. A. J. Phys. Chem. B 2004, 108, 3149-3157.
24. Blake, N. P.; Mills, G.; Metiu, H. J. Phys. Chem. B 2007, 111, 2490-24944.
25. Venkatnathan, A.; Devanathan, R.; Dupuis, M. J. Phys. Chem. B 2007, 111, 7234-7244.
26. Devanathan, R.; Venkatnathan, A.; Dupuis, M. J. Phys. Chem. B 2007, 111, 8069-8079.
27. Devanathan, R.; Venkatnathan, A.; Dupuis, M. J. Phys. Chem. B 2007, 111, 13006-13113.
28. Knox, C. K.; Voth, G. A. J. Phys. Chem. B 2010, 114, 3205-3218.
29. Cui, S.; Liu, J.; Selvan, M. E.; Keffer, D. J.; Edwards, B. J.; Steele, W. V. J. Phys. Chem. B 2007, 111, 2208-2218.
30. Cui, S.; Liu, J.; Selvan, M. E.; Paddison, S. J.; Keffer, D. J.; Edwards, B. J. J. Phys. Chem. B 2008, 112, 13273-13284.
31. Wescott, J. T.; Qi, Y.; Subramanian, L.; Capehart, T. W. J. Chem. Phys. 2006, 124, 134702.
32. Malek, K.; Eikerling, M.; Wang, Q.; Liu, Z.; Otsuka, S.; Akizuki, K.; Abe, M. J. Chem. Phys. 2008, 129, 204702.
33. Morris, D. R.; Sun, X. J. Appl. Polym. Sci. 1993, 50, 1445-1452.
34. Brovchenko, I.; Krukau, A.; Oleinikova, A.; Mazur, A. K. J. Am. Chem. Soc. 2008, 130, 121-131.
35. Lill, M. A.; Helms, V. J. Chem. Phys. 2001, 115, 7993-8005.
36. Gu, W.; Frigato, T.; Straatsma, T. P.; Helms, V. Angew. Chem. Int. Ed 2007, 46, 2939-2943.
37. Gu, W.; Helms, V. ChemPhysChem 2007, 8, 2445-2451.
38. De Groot, B. L.; Frigato, T.; Helms, V.; Grubmüller, H. J. Mol. Biol. 2003, 333, 279-293.
39. Lill, M. A.; Helms, V. Proc. Natl. Acad. Sci. 2002, 99, 2778-2781.
40. Jang, S. S.; Goddard III, W. A. J. Phys. Chem. C 2007, 111, 2759-2769.
41. Lill, M. A.; Helms, V. J. Chem. Phys. 2001, 114, 1125-1132.
42. Lill, M. A.; Helms, V. J. Chem. Phys. 2001, 115, 7985-7992.
43. Todorov, I. T.; Smith, W.; Trachenko, K.; Dove, M. T. J. Mater. Chem. 2006, 16, 1911-1918.
44. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. J. Phys. Chem. 1990, 94, 8897-8909.
45. Levitt, M.; Hirshberg, M.; Sharon, R.; Laidig, K. E.; Daggett, V. J. Phys. Chem. B 1997, 25, 5051-5061.
46. Lu, Z.; Polizos, G.; Macdonald, D. D.; Manias, E. J. Electrochem. Soc. 2008, 155, B163-B171.
47. Pártay, L. B.; Jedlovzsky, P.; Brovchenko, I.; Oleinikova, A. Phys. Chem. Chem. Phys. 2007, 9, 1341-1346.
48. Rintoul, M. D.; Torquato, S. J. Phys. A: Math. Gen. 1997, 30, L585-L592.
49. Bylaska, E. J.; de Jong, W. A.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Aprà, E.; Windus, T. L.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.-D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, E.; Fann, G. I.; Früchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, R.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.7; Pacific Northwest National Laboratory: Richland, WA, 2006.
50. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260-283.
51. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271.
52. Wang, J.; Cieplak, P.; Kollman, P. A. J. Comput. Chem. 2000, 21, 1049-1074.
53. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157-1174.
54. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1987; Chapter 2.
55. Oleinikova, A.; Brovchenko, I.; Geiger, A.; Guillot, B. J. Chem. Phys. 2002, 117, 3296-3304.
56. Gebel, G. Polymer 2000, 41, 5829-5838.
57. Brunello, G.; Lee, S. G.; Jang, S. S.; Qi, Y. J. Renewable Sustainable Energy 2009, 1, 033101.
58. Meiboom, S. J. Chem. Phys. 1961, 34, 375-388.
59. Zawodzinski, T. A.; Derouin, C.; Radzinski, S.; Sherman, R. J.; Smith, V. T.; Springer, T. E.; Gottesfeld, S. J. Electrochem. Soc. 1993, 140, 1041-1047.