Modeling gas permeation through membranes by kinetic Monte Carlo: Applications to H2, O2, and N2 in hydrated Nafion®

Journal of Chemical Physics

Volumn 134, Issue 4, 2011, Pages

  Dorenbos, Gert ^a,b   Morohoshi, Kei ^b  

^a Knowledgenet Co   (Japan)

^b TOYOTA MOTOR CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BRAGG SPACING; DISSIPATIVE PARTICLE DYNAMICS; EXPERIMENTAL VALUES; GAS DIFFUSION; GAS DIFFUSION CONSTANT; GAS PERMEATION; GAS SOLUBILITY; HIGH DENSITY; INPUT PARAMETER; ION EXCHANGE CAPACITY; KINETIC MONTE CARLO; MICROPHASE-SEPARATED STRUCTURE; NAFION MEMBRANE; PERMEABILITY INCREASE; PERMEATION RATE; PHASE COMPONENT; PHASE SEPARATED MORPHOLOGY; POLYMER PHASE; SIMULATION TOOL; WATER UPTAKE;

DEIONIZED WATER; DENSITY OF GASES; DIFFUSION IN GASES; FORECASTING; GASES; HYDRATION; ION EXCHANGE; ION EXCHANGE MEMBRANES; MONTE CARLO METHODS; MORPHOLOGY; PERMEATION; SOLUBILITY;

GAS PERMEABLE MEMBRANES;

EID: 79551588329     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3548663     Document Type: Article

References (59)

1. M. Saito, N. Arimura, K. Hayamizu, and T. Okada, J. Phys. Chem. B 108, 16064 (2004). 10.1021/jp0482565
2. T. A. Zawodzinski Jr., C. Derouin, S. Radzinski, R. J. Sherman, V. T. Smith, T. E. Springer, and S. Gottesfeld, J. Electrochem. Soc. 140, 1041 (1993). 10.1149/1.2056194
3. J. T. Hinatsu, M. Mizuhata, and H. Takenaka, J. Electrochem. Soc. 141, 1493 (1994). 10.1149/1.2054951
4. T. D. Gierke, G. E. Munn, and F. C. Wilson, J. Polym. Sci., Polym. Phys. Ed. 19, 1687 (1981). 10.1002/pol.1981.180191103
5. K. A. Mauritz and R. B. Moore, Chem. Rev. 104, 4535 (2004). 10.1021/cr0207123
6. K. Schmidt-Rohr and Q. Chen, Nature Mater. 7, 75 (2008). 10.1038/nmat2074
7. T. A. Zawodzinski, J. Davey, J. Valerio, and S. Gottesfeld, Electrochim. Acta 40, 297 (1995). 10.1016/0013-4686(94)00277-8
8. M. Ise, K. D. Kreuer, and J. Maier, Solid State Ionics 125, 213 (1999). 10.1016/S0167-2738(99)00178-2 (Pubitemid 30501703)
9. X. Ren and S. Gottesfeld, J. Electrochem. Soc. 148, A87 (2001). 10.1149/1.1344521 (Pubitemid 32189358)
10. G. J. M. Janssen, J. Electrochem. Soc. 148, A1313 (2001). 10.1149/1.1415031 (Pubitemid 33696300)
11. L. G. Toy, B. D. Freeman, and R. J. Spontak, Macromolecules 30, 4766 (1997). 10.1021/ma970091t
12. M. E. Arnold, K. Nagai, B. N. Freeman, R. J. Spontak, D. E. Betts, J. M. DeSimone, and I. Pinnau, Marcomolecules 34, 5611 (2001). 10.1021/ma010355i (Pubitemid 34217265)
13. G. Dorenbos, V. A. Pomogaev, M. Takigawa, and K. Morohoshi, Electrochem. Commun. 12, 125 (2010). 10.1016/j.elecom.2009.11.004
14. E. Allahyarov and P. L. Taylor, Phys. Rev. E 80, 020801 (2009). 10.1103/PhysRevE.80.020801
15. P. Y. Chen and C. W. Wong, Fuel Cells 10 (no. 1), 17 (2010). 10.1002/fuce.200800108
16. B. Shimekit, H. Mukhtar, and S. Maitra, J. Appl. Sci. 10, 1204 (2010). 10.3923/jas.2010.1204.1211
17. J. C. Maxwell, A Treatise on Electricity and Magnetism (Dover Publications, Mineola, New York, 1954).
18. D. A. G. Bruggeman, Ann. Phys. 24, 636 (1935). 10.1002/andp.19354160705
19. L. Nielsen, J. Appl. Polym. Sci. 17, 3819 (1973). 10.1002/app.1973. 070171224
20. T. Lewis and L. Nielsen, J. Appl. Polym. Sci. 14, 1449 (1970). 10.1002/app.1970.070140604
21. R. Pal, J. Reinf. Plast. Compos. 26, 643 (2007). 10.1177/0731684407075569 (Pubitemid 46809201)
22. R. Pal, J. Colloid Interface. Sci. 317, 191 (2008). 10.1016/j.jcis.2007. 09.032 (Pubitemid 350088812)
23. J. D. Felske, Int. J. Heat Mass Transfer 47, 345 (2004). 10.1016/j.ijheatmasstransfer.2004.01.013 (Pubitemid 38616316)
24. J. Pellegrino and Y. S. Kang, J. Membr. Sci. 99, 163 (1995). 10.1016/0376-7388(94)00211-G
25. H. Fricke, Phys. Rev. 24, 575 (1924). 10.1103/PhysRev.24.575
26. S. C. Cheng and R. I. Vachon, Int. J. Heat Mass Transfer 12, 249 (1969). 10.1016/0017-9310(69)90009-X
27. G. Dorenbos and Y. Suga, J. Membr. Sci. 330, 5 (2009). 10.1016/j.memsci.2008.11.056
28. G. Dorenbos and K. Morohoshi, Energy Environ. Sci. 3, 1326 (2010). 10.1039/b924171j
29. R. D. Groot and P. B. Warren, J. Chem. Phys. 107, 4423 (1997). 10.1063/1.474784
30. P. J. Hoogerbrugge and J. M. V. A. Koelman, Europhys. Lett. 19, 155 (1992). 10.1209/0295-5075/19/3/001
31. E. E. Keavany, I. V. Pivkin, M. Maxey, and G. E. Karniadakis, J. Chem. Phys. 123, 104107 (2005). 10.1063/1.2018635 (Pubitemid 41338876)
32. I. V. Pivkin and G. E. Karniadakis, J. Chem. Phys. 124, 184101 (2006). 10.1063/1.2191050 (Pubitemid 43736783)
33. S. Yamamoto, Y. Murayama, and S. Hyodo, J. Chem. Phys. 116, 5842 (2002). 10.1063/1.1456031 (Pubitemid 34435888)
34. R. D. Groot and K. L. Rabone, Biophys. J. 81, 725 (2001). 10.1016/S0006-3495(01)75737-2
35. A. Grafmuller, J. Shillcock, and R. Lipowski, Phys. Rev. Lett. 98, 218101 (2007). 10.1103/PhysRevLett.98.218101 (Pubitemid 47139694)
36. S. Yamamoto and S. Hyodo, Polym. J. (Tokyo, Jpn.) 35, 519 (2003).
37. D. Wu, S. J. Paddison, and J. A. Elliot, Energy Env. Sci. 1, 284 (2008). 10.1039/b809600g
38. D. Wu, S. J. Paddison, and J. A. Elliot, Macromolecules 42, 3358 (2009). 10.1021/ma900016w
39. K. Malek, M. Eikerling, Q. P. Wang, Z. Liu, S. Otsuka, K. Akizuki, and M. Abe, J. Chem. Phys. 129, 204702 (2008). 10.1063/1.3000641
40. G. Dorenbos and D. O. Boerma, Surf. Sci. 287/288, 443 (1993). 10.1016/0039-6028(93)90820-A
41. G. Dorenbos and D. O. Boerma, Nucl. Instrum. and Methods. Phys. Res. B 108, 173 (1996). 10.1016/0168-583X(95)00820-9
42. J. Vrijmoeth, P. M. Zagwijn, J. W. M. Frenken, and J. F. Van Der Veen, Phys. Rev. Lett. 67, 1134 (1991). 10.1103/PhysRevLett.67.1134
43. C. Sendner and A. Gross, J. Chem. Phys. 127, 014704 (2007). 10.1063/1.2748379 (Pubitemid 47245142)
44. M. Breeman, G. T. Barkema, and D. O. Boerma, Phys. Rev. B 49, 4871 (1991). 10.1103/PhysRevB.49.4871
45. G. Russo and P. Smerika, J. Comp. Phys. 214, 809 (2006). 10.1016/j.jcp.2005.10.008
46. A. Lo and R. T. Skodje, J. Chem. Phys. 112, 1966 (2000). 10.1063/1.480756
47. P. M. Lam, D. Bayayoko, and X-Y. Hu, Surf. Sci. 249, 161 (1999). 10.1016/S0039-6028(99)00361-1
48. J. P. K. Doye and D. Frenkel, Polymer 41, 1519 (2000). 10.1016/S0032-3861(99)00309-2
49. G. Dorenbos, J-U. Sommer, and G. Reiter, J. Chem. Phys. 118, 784 (2003). 10.1063/1.1499957
50. A. R. Leach, Molecular Modeling; Principles and Applications, 2nd ed., A. R. Leach, (Pearson education limited, Harlow, Essex, England, 2001).
51. A. Anderko and M. M. Lencka, Ind. Eng. Chem. Res. 37, 2878 (1998). 10.1021/ie980001o
52. See htpp://en.wikipedia.org/wiki/viscosity
53. T. Sakai, H. Takenaka, N. Wakabayashi, Y. Kawami, and E. Torikai, J. Electrochem. Soc. 132, 1328 (1985). 10.1149/1.2114111
54. T. Sakai, H. Takenaka, and E. Torikai, J. Electrochem. Soc. 133, 88 (1986). 10.1149/1.2108551
55. L. H. Gevantman in Solubility of selected gases in water, Section 6: Fluid properties., Handbook of Chemistry and Physics, Vol. 77 (1997).
56. R. F. Mann, J. C. Amphlett, B. A. Peppley, and C. P. Thurgood, J. Power Sources 161, 768 (2006). 10.1016/j.jpowsour.2006.05.054 (Pubitemid 44773762)
57. L. Zhang, C. Ma, and S. Mukerjee, Electrochim. Acta 48, 1845 (2003). 10.1016/S0013-4686(03)00257-3
58. L. Zhang, C. Ma, and S. Mukerjee, J. Electroanal. Chem. 568, 273 (2004). 10.1016/j.jelechem.2004.02.003
59. H.-G. Haubold, Th. Vad, H. Jungbluth, and P. Hiller, Electrochim. Acta 46, 1559 (2001). 10.1016/S0013-4686(00)00753-2 (Pubitemid 32271256)