A computational investigation into the suitability of purely siliceous zeolites as reverse osmosis membranes

Journal of Physical Chemistry C

Volumn 115, Issue 10, 2011, Pages 4063-4075

  Hughes, Zak E ^a   Carrington, Louise A ^b   Raiteri, Paolo ^a   Gale, Julian D ^a  

^a CURTIN UNIVERSITY   (Australia)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MODELS; BULK SOLUTIONS; CHARGE SEPARATIONS; CHLORIDE IONS; COMPUTATIONAL INVESTIGATION; DESALINATION MEMBRANES; ENERGETIC DIFFERENCES; FIELD PARAMETERS; FREE-ENERGY PERTURBATION METHODS; MOLECULAR DYNAMICS SIMULATIONS; NANOPOROUS MATERIALS; QUANTUM-MECHANICAL CALCULATION; SALT REJECTIONS; SILICEOUS ZEOLITE; SODIUM IONS;

CHLORINE COMPOUNDS; COMPOSITE MEMBRANES; DESALINATION; FREE ENERGY; METAL IONS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; POROUS MATERIALS; POTABLE WATER; QUANTUM THEORY; REVERSE OSMOSIS; SILICATE MINERALS; THERMODYNAMICS; WATER FILTRATION; ZEOLITES;

OSMOSIS MEMBRANES;

EID: 79953177928     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp109591f     Document Type: Article

References (84)

1. Fritzmann, C.; Loewenberg, J.; Wintgens, T.; Melin, T. Desalination 2007, 216, 1-76
2. Charcosset, C. Desalination 2009, 245, 214-231
3. Petersen, R. J. J. Membr. Sci. 1993, 83, 81-150
4. Brovchenko, I.; Geiger, A.; Oleinikova, A.; Paschek, D. Eur. Phys. J. E 2003, 12, 69-76
5. Striolo, A. Nano Lett. 2006, 6, 633-639
6. Corry, B. J. Phys. Chem. B 2008, 112, 1427-1434
7. Kalra, A.; Garde, S.; Hummer, G. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 10175-10180
8. Li, L. X.; Dong, J. H.; Nenoff, T. M.; Lee, R. J. Membr. Sci. 2004, 243, 401-404
9. Duke, M. C.; O'Brien-Abraham, J.; Milne, N.; Zhu, B.; Lin, J. Y. S.; da Costa, J. C. D. Sep. Purif. Technol. 2009, 68, 343-350
10. Jeong, B.; Hoek, E.; Yan, Y.; Subramani, A.; Huang, X.; Hurwitz, G.; Ghosh, A.; Jawor, A. J. Membr. Sci. 2007, 294, 1-7
11. Breck, D. W. Zeolite Molecular Sieves: Structure, Chemistry and Use; Wiley: New York, 1974.
12. Muller, M.; Harvey, G.; Prins, R. Microporous Mesoporous Mater. 2000, 34, 135-147
13. Morales-Pacheco, P.; Alvarez-Ramirez, F.; del Angel, P.; Bucio, L.; Dominguez, J. M. J. Phys. Chem. C 2007, 111, 2368-2378
14. Apelian, M. R.; Fung, A. S.; Kennedy, G. J.; Degnan, T. F. J. Phys. Chem. 1996, 100, 16577-16583
15. Bussai, C.; Vasenkov, S.; Liu, H.; Bohlmann, W.; Fritzsche, S.; Hannongbua, S.; Haberlandt, R.; Karger, J. Appl. Catal. A: Gen. 2002, 232, 59-66
16. Caro, J.; Hocevar, S.; Karger, J.; Riekert, L. Zeolites 1986, 6, 213-216
17. Caro, J.; Bulow, M.; Richter-Mendau, J.; Karger, J.; Hunger, M.; Freude, D.; Rees, L. V. C. J. Chem. Soc., Faraday Trans. 1 1987, 83, 1843
18. Demontis, P.; Stara, G.; Suffritti, G. B. J. Phys. Chem. B 2003, 107, 4426-4436
19. Smirnov, K.; Bougeard, D. Chem. Phys. 2003, 292, 53-70
20. Fleys, M.; Thompson, R. W.; MacDonald, J. C. J. Phys. Chem. B 2004, 108, 12197-12203
21. Desbiens, N.; Boutin, A.; Demachy, I. J. Phys. Chem. B 2005, 109, 24071-24076
22. Fleys, M.; Thompson, R. J. Chem. Theory. Comput. 2005, 1, 453-458
23. Puibasset, J.; Pellenq, R. J. M. J. Phys. Chem. B 2008, 112, 6390-6397
24. Bordat, P.; Cazade, P.-A.; Baraille, I.; Brown, R. J. Chem. Phys. 2010, 132, 094501
25. Shah, R.; Payne, M. C.; Lee, M. H.; Gale, J. D. Science 1996, 271, 1395-1397
26. Haase, F.; Sauer, J. Microporous Mesoporous Mater. 2000, 35-36, 379-385
27. Benco, L.; Demuth, T.; Hafner, J.; Hutschka, F.; Toulhoat, H. J. Chem. Phys. 2001, 114, 6327-6334
28. Hytha, M.; Stich, I.; Gale, J. D.; Terakura, K.; Payne, M. C. Chem.-Eur. J. 2001, 7, 2521-2527
29. Sanders, M. J.; Leslie, M.; Catlow, C. R. A. J. Chem. Soc., Chem. Commun. 1984, 1271-1273
30. Faux, D.; Smith, W.; Forester, T. J. Phys. Chem. B 1997, 101, 1762-1768
31. Ockwig, N. W.; Cygan, R. T.; Criscenti, L. J.; Nenoff, T. M. Phys. Chem. Chem. Phys. 2008, 10, 800-807
32. Demontis, P.; Suffritti, G. B. Microporous Mesoporous Mater. 2009, 125, 160-168
33. Bell, R. G.; Jackson, R. A.; Catlow, C. R. A. J. Chem. Soc., Chem. Commun. 1990, 10, 782-783
34. Martonak, R.; Donadio, D.; Oganov, A. R.; Parrinello, M. Phys. Rev. B 2007, 76, 014120
35. Williams, D. E. Cryst. Rev. 1989, 2, 3-23
36. Dick, B. G.; Overhauser, A. W. Phys. Rev. 1958, 112, 90-103
37. Du, Z.; de Leeuw, N. H. Surf. Sci. 2004, 554, 193-210
38. Kerisit, S.; Parker, S. C.; Harding, J. H. J. Phys. Chem. B 2003, 107, 7676-7682
39. Du, Z.; de Leeuw, N. H. Dalton Trans. 2006, 2623-2634
40. de Leeuw, N. H.; Higgins, F. M.; Parker, S. C. J. Phys. Chem. B 1999, 103, 1270-1277
41. Henson, N. J.; Cheetham, A. K.; Gale, J. D. Chem. Mater. 1994, 6, 1647-1650
42. de Leeuw, N. H.; Parker, S. C. Phys. Rev. B 1998, 58, 13901-13908
43. van Maaren, P. J.; van der Spoel, D. J. Phys. Chem. B 2001, 105, 2618-2626
44. Raiteri, P.; Gale, J. D.; Quigley, D.; Rodger, P. M. J. Phys. Chem. C 2010, 114, 5997-6010
45. Lamoureux, G.; Harder, E.; Vorobyov, I. V.; Roux, B.; MacKerell, A. D. Chem. Phys. Lett. 2006, 418, 245-249
46. Horn, H.; Swope, W.; Pitera, J.; Madura, J.; Dick, T.; Hura, G.; Head-Gordon, T. J. Chem. Phys. 2004, 120, 9665-9678
47. Soper, A. K. Chem. Phys. 2000, 258, 121-137
48. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
49. Lindan, P. J. D.; Gillan, M. J. J. Phys.: Condens. Matter 1993, 5, 1019-1030
50. de Leeuw, N. H.; Parker, S. C. Mol. Simul. 2000, 24, 71-86
51. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
52. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
53. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 99, 3730-3737
54. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
55. Kendall, R. A.; Apra, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J. L.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260-283
56. Gale, J. D. J. Chem. Soc., Faraday Trans. 1997, 93, 629-637
57. Gale, J. D.; Rohl, A. L. Mol. Simul. 2003, 29, 291-341
58. Gonze, X.; Allan, D. C.; Teter, M. P. Phys. Rev. Lett. 1992, 68, 3603-3606
59. van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Phys. Rev. Lett. 1990, 64, 1955-1958
60. Smith, W.; Forester, T. R. J. Mol. Graphics 1996, 14, 136-141
61. Nose, S. J. Chem. Phys. 1984, 81, 511-519
62. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
63. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8593
64. Cailliez, F.; Stirnemann, G.; Boutin, A.; Demachy, I.; Fuchs, A. H. J. Phys. Chem. C 2008, 112, 10435-10445
65. Hay, D. G.; Jaeger, H. J. Chem. Soc., Chem. Commun. 1984, 1433-1433
66. Fyfe, C. A.; Kennedy, G. J.; Kokotailo, G.; Lyerla, J. R.; Fleming, W. W. J. Chem. Soc., Chem. Commun. 1985, 740-742
67. Grau-Crespo, R.; Acuay, E.; Ruiz-Salvador, R. R. Chem. Commun. 2002, 2544-2545
68. Bussai, C.; Hannongbua, S.; Fritzsche, S.; Haberlandt, R. Chem. Phys. Lett. 2002, 354, 310-315
69. Ari, M. U.; Ahunbay, M. G.; Yurtsever, M.; Erdem-Senatalar, A. J. Phys. Chem. B 2009, 113, 8073-8079
70. Giaya, A.; Thompson, R. W.; Denkewicz, R. Microporous Mesoporous Mater. 2000, 40, 205-218
71. Giaya, A.; Thompson, R. W. Microporous Mesoporous Mater. 2002, 55, 265-274
72. Karger, J.; Ruthven, D. M. Diffusion in Zeolites and Other Microporous Solids; Wiley: New York, 1992.
73. Kotelyanskii, M. J.; Wagner, N. J.; Paulaitis, M. E. J. Membr. Sci. 1998, 139, 1-16
74. Hughes, Z. E.; Gale, J. D. J. Mater. Chem. 2010, 20, 7788-7799
75. Chipot, C.; Pohorille, A. Free Energy Calculations; Springer: New York, 2007.
76. Horn, H.; Swope, W.; Pitera, J. J. Chem. Phys. 2005, 123, 194504
77. Karamertzanis, P. G.; Raiteri, P.; Galindo, A. J. Chem. Theory Comput. 2010, 6, 1590-1607
78. Joung, I. S.; Cheatham, T. E. J. Phys. Chem. B 2008, 112, 9020-9041
79. Mott, M. F.; Littleton, M. J. Trans. Faraday Soc. 1938, 34, 485-499
80. Binks, D. J.; Ph.D. Thesis, University of Surrey, U.K., 1994.
81. Cygan, R.; Liang, J.; Kalinichev, A. J. Phys. Chem. B 2004, 108, 1255-1266
82. Smith, D. E.; Zhang, L.; Haymet, A. D. J. J. Am. Chem. Soc. 1992, 114, 5875-5876
83. Kalra, A.; Garde, S.; Hummer, G. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 10175-10180
84. Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.; Meier, W. M. J. Phys. Chem. 1981, 85, 2238-2243