Sodium diffusion through aluminum-doped zeolite BEA system: Effect of water solvation

Journal of Physical Chemistry C

Volumn 113, Issue 3, 2009, Pages 819-826

  Kim, Hyungjun ^a   Deng, Wei Qiao ^a   Goddard, William A ^a   Jang, Seung Soon ^b   Davis, Mark E ^c   Yan, Yushan ^d  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b Georgia Institute of Technology   (United States)

^c California Institute of Technology   (United States)

^d NONE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION ISOTHERMS; ALUMINOSILICATE ZEOLITES; BEA SYSTEMS; CONCENTRATION OF; EFFECT OF WATERS; FIRST ORDERS; GRAND CANONICAL MONTE CARLO; HOPPING ENERGIES; HOPPING MECHANISMS; MOLECULAR-DYNAMICS SIMULATIONS; POROUS STRUCTURES; POROUS SYSTEMS; PRESSURE AND TEMPERATURES; SODIUM IONS; SOLID ELECTROLYTE SYSTEMS; WATER MOLECULES;

ALUMINA; ALUMINOSILICATES; ALUMINUM; DIFFUSION; DYNAMICS; HYDRATION; METAL IONS; MOLECULAR DYNAMICS; ORGANIC POLYMERS; PRESSURE EFFECTS; SOLID ELECTROLYTES; SOLVATION; THERMAL EFFECTS; VAPOR PRESSURE; WATER VAPOR; ZEOLITES;

WATER ABSORPTION;

EID: 65249135507     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp804873s     Document Type: Article

References (48)

1. Zones. S. I.: Davis. M. E. Curr. Opin. Solid State Mater. Sci. 1996, 1, 107-117.
2. Davis, M. E. Nature 2002, 417, 813-821.
3. Truskett, T. M.: Debenedetti, P. G.: Torquato. S. J. Chem. Phys. 2001, 114, 2401-2418.
4. Gallo, P.; Ricci, M. A.; Rovere, M. J. Chem. Phys. 2002, 116, 342-346.
5. Giaya, A.; Thompson. R. W. J. Chem. Phys. 2002, 117, 3464-3475.
6. Brovchenko, I.; Geiger, A.; Oleinikova, A. J. Chem. Phys. 2004, 120, 1958-1972.
7. Maurin, G.; Bell, R. G.; Devautour, S.; Henn, F.; Giuntini, J. C. J. Phys. Chem. B 2004, 108, 3739-3745.
8. Lee, Y.; Vogt, T.; Hriljac, J. A.; Parise, J. B.; Hanson, J. C.; Kim, S. J. Nature 2002, 420, 485-489.
9. Demkov, A. A.; Sankey, O. F. Chem. Mater. 1996, 8, 1793-1806.
10. Maurin, G.; Llewellyn, P.; Poyet, T.; Kuchta, B. J. Phys. Chem. B 2005, 109, 125-129.
11. Calero, S.; Dubbeldam, D.; Krishna, R.; Smit, B.; Vlugt, T. J. H.; Denayer. J. F. M.; Martens, J. A.; Maesen, T. L. M. J. Am. Chem. Soc. 2004, 126, 11377-11386.
12. Carrette. L.; Friedrich, K. A.; Stimming, U. ChemPhysChem 2000, 1, 162-193.
13. Kreuer, K. D. J. Membr. Sci. 2001, 185, 29-39.
14. Paddison, S. J. Annu. Rev. Mater. Res. 2003, 33, 289-319.
15. Li, Q. R; He, R. H.; Jensen, J. O.; Bjerrum, N. J. Chem. Mater. 2003, 15, 4896-4915.
16. Mauritz, K. A.; Moore. R. B. Chem. Rev. 2004, 104, 4535-4585.
17. Hickner, M. A.; Pivovar, B. S. Fuel Cells 2005, 5, 213-229.
18. Holmberg, B. A.; Hwang, S. J.; Davis, M. E.; Yan, Y. S. Microporous Mesoporous Mater. 2005, 80, 347-356.
19. Burchart. E. D.; Verheij, V. A.; Vanbekkum, H.; Vandegraaf. B. Zeolites 1992, 12, 183-189.
20. Levitt, M.: Hirshberg, M.; Sharon, R.; Laidig, K. E: Daggett, V. J. Phys. Chem. B 1997, 101, 5051-5061.
21. Rappe, A. K.; Goddard, W. A. J. Phys. Chem. 1991, 95, 3358-3363.
22. Hockney, R. W.; Eastwood, J. W. Computer simulation using particles: McGraw-Hill: New York, 1981.
23. Razmus, D. M.; Hall, C. K. AiChE J. 1991, 37, 769-779.
24. Goodbody, S. J.; Watanabe, K.; Macgowan, D.; Walton, J.; Quirke. N. J. Chem. Soc, Faraday Trans. 1991, 87, 1951-1958.
25. Accelrys Inc.: San Diego, CA, 1999.
26. Allen, M. P.; Tildesley, D. J. Computer Simulation of liquids; Oxford University Press: Oxford, U.K., 1987.
27. Frenkel, D.; Smit, B. Understanding Molecular Simulations: From Algorithms to Applications; Academic Press: London, 2002.
28. Plimpton, S. J. Comput. Phys. 1995, 117, 1-19.
29. Plimpton, S. J.; Pollock, R.; Stevens, M. Minneapolis, MN, 1997.
30. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637-649.
31. Baerlocher, C.; McCusker, L. B. Database of zeolite Structures: http://www.iza-structure.org/databases/.
32. Di Lella, A.; Desbiens, N.; Boutin, A.; Demachy, I.; Ungerer, P.; Bellat, J. P.; Fuchs, A. H. Phys. Chem. Chem. Phys. 2006, 8, 5396-5406.
33. Desbiens, N.; Demachy, I.; Fuchs, A. H.; Kirsch-Rodeschini, H.; Soulard, M.; Patarin, J. Angew. Chem., Int. Ed. 2005, 44, 5310-5313.
34. Desbiens, N.; Boutin, A.; Demachy. I. J. Phys. Chem. B 2005, 109, 24071-24076.
35. Hummer, G.: Rasaiah, J. C.; Noworyta, J. P. Nature 2001, 414, 188-190.
36. Gorbach, A.: Stegmaier, M.; Eigenberger, G. Ads.-J. Int. Ads. Soc. 2004, 10, 29-46.
37. Soper, A. K.: Phillips, M. G. Chem. Phys. 1986, 107, 47-60.
38. Jang, S. S.; Goddard, W. A., J. Phys. Chem. C 2007, 111, 2759-2769.
39. Jang, S. S.; Lin, S. T.; Cagin, T.; Molinero, V.; Goddard, W. A., III J. hys. Chem. B 2005, 109, 10154-10167.
40. Jang, S. S.; Molmero, V.; Cagin, T.; Goddard, W. A., III J. Phys. Chem. B 2004, 108, 3149-3157.
41. Vaudry, F.; DiRenzo. F.; Espiau. P.; Fajula, F.; Schulz. P. Zeolites 1997, 19, 253-258.
42. Keffer, D.; McCormick, A. V.: Davis, H. T. Mol. Phys. 1996, 87, 367-387.
43. Faux, D. A.; Smith, W.; Forester, T. R. J. Phys. Chem. B 1997, 101, 1762-1768.
44. Faux. D. A. J. Phys. Chem. B 1998, 102, 10658-10662.
45. Faux, D. A. J. Phys. Chem. B 1999, 103, 7803-7808.
46. Franke, M. E.: Simon, U. Phys. Status Solidi B: Basic Res. 2000, 218, 287-290.
47. Kim, K. K.; Mundy, J. N.; Chen, W. K. J. Phys. Chem. Solids 1979, 40, 743-755.
48. Whitting, Ms; Huggins, R. A. J. Chem. Phys. 1971, 54, 414. JP804873S