Anisotropic features of water and ion dynamics in synthetic Na- and Ca-smectites with tetrahedral layer charge. A combined quasi-elastic neutron-scattering and molecular dynamics simulations study

Journal of Physical Chemistry C

Volumn 116, Issue 31, 2012, Pages 16619-16633

  Michot, Laurent J ^a   Ferrage, Eric ^b   Jiménez Ruiz, Mónica ^c   Boehm, Martin ^c   Delville, Alfred ^d  

^a UNIVERSITÉ DE LORRAINE   (France)

^b UNIVERSITÉ DE POITIERS   (France)

^c INSTITUT LAUE LANGEVIN   (France)

^d UNIVERSITÉ D'ORLÉANS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC FEATURES; ATOMIC POTENTIAL; CALCIUM CATIONS; CLASSICAL INFORMATION; DYNAMICAL FEATURES; INTERLAYER CATION; INTERLAYER SPACES; ION DYNAMICS; LAYER CHARGE; MOLECULAR DYNAMICS SIMULATIONS; NEUTRON SPECTROSCOPY; THREE-AXIS; TRANSLATIONAL MOTIONS; WATER MOLECULE;

ACTIVATION ENERGY; CRYSTAL CHEMISTRY; MOLECULES; POSITIVE IONS;

MOLECULAR DYNAMICS;

EID: 84864980994     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304715m     Document Type: Article

References (71)

1. Norrish, K. Faraday Discuss. 1954, 18, 120-134
2. Bradley, W. F.; Grim, R. E.; Clatck, G. F. Z. Kristallogr. 1937, 97, 216-222
3. Mooney, R. W.; Keenan, A. G.; Wood, L. A. J. Am. Chem. Soc. 1952, 74, 1371-1374
4. Sato, T.; Watanabe, T.; Otsuka, R. Clays Clay Miner. 1992, 40, 103-113
5. Bérend, I.; Cases, J. M.; François, M.; Uriot, J.-P.; Michot, L. J.; Masion, A.; Thomas, F. Clays Clay Miner. 1995, 43, 324-336
6. Cases, J. M.; Bérend, I.; François, M.; Uriot, J. P.; Michot, L. J.; Thomas, F. Clays Clay Miner. 1997, 45, 8-22
7. Ferrage, E.; Lanson, B.; Malikova, N.; Plançon, A.; Sakharov, B. A.; Drits, V. A. Chem. Mater. 20075, 17, 3499-3512
8. Ferrage, E.; Lanson, B.; Sakharov, B. A.; Geoffroy, N.; Jacquot, E.; Drits, V. A. Am. Mineral. 2007, 92, 1731-1743
9. Ferrage, E.; Kirk, C. A.; Cressey, G.; Cuadros, J. Am. Mineral. 2007, 92, 994-1006
10. Delville, A. Langmuir 1991, 7, 547-555
11. Delville, A. J. Phys. Chem. 1993, 97, 9703-9712
12. Delville, A. J. Phys. Chem. 1995, 99, 2033-2037
13. Chang, F. R. C.; Skipper, N. T.; Sposito, G. Langmuir 1995, 11, 2734-2741
14. Chang, F. R. C.; Skipper, N. T.; Sposito, G. Langmuir 1997, 13, 2074-2082
15. Boek, E. S.; Coveney, P. V.; Skipper, N. T. Langmuir 1995, 11, 4629-4631
16. Young, D. A.; Smith, D. E. J. Phys. Chem. B 2000, 104, 9163-9170
17. Marry, V.; Turq, P. J. Phys. Chem. B 2003, 107, 1832-1839
18. Cygan, R. T.; Liang, J. J.; Kalinichev, A. G. J. Phys. Chem. B 2004, 108, 12551266
19. Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. J. Mater. Chem. 2009, 19, 2470-2481
20. Michot, L. J; Villiéras, F. Clay Min. 2002, 37, 39-57
21. Pelletier, M.; Michot, L. J.; Humbert, B.; Barrès, O.; d'Espinose de la Caillerie, J.-B.; Robert, J.-L. Am. Mineral. 2003, 88, 1801-1808
22. Michot, L. J.; Bihannic, I.; Pelletier, M.; Rinnert, E.; Robert, J.-L. Am. Mineral. 2005, 90, 166-172
23. Rinnert, E.; Carteret, C.; Humbert, B.; Fragneto-Cusani, G.; Ramsay, J. D. F.; Delville, A.; Robert, J. L.; Bihannic, I.; Pelletier, M.; Michot, J. L. J. Phys. Chem. B 2005, 109, 23745-23754
24. Ferrage, E.; Lanson, B.; Michot, L. J.; Robert, J.-L. J. Phys. Chem. C 2010, 114, 4515-4526
25. Ferrage, E.; Sakharov, B.; Michot, L. J.; Delville, A.; Bauer, A.; Lanson, B.; Grangeon, S.; Frapper, G.; Jimenez-Ruiz, M.; Cuello, G J. Phys. Chem. C 2011, 115, 1867-1881
26. Michot, L. J.; Villiéras, F.; François, M.; Bihannic, I.; Pelletier, M.; Cases, J. M. C.R. Geosci. 2002, 334, 611-631
27. Madsen, F. T. Clay Miner. 1998, 33, 109-129
28. Cebula, D. J.; Thomas, R. K.; White, J. W. Clays Clay Miner. 1981, 29, 241-248
29. Poinsignon, C.; Estrade-Schwarzckopf, J.; Conard, J.; Dianoux, A. J. Water dynamics in the clay water system: A quasi-elastic neutron scattering study. Proceedings International Clay Conference, Denver, 1985.
30. Schultz, L. G., Van Olphen, H., Mumpton, F. A., Eds.; The Clay Minerals Society: Bloomington, IN, 1987; p 284-291.
31. Tuck, J. J.; Hall, P.; Hayes, M. H. B.; Ross, D. K.; Poinsignon, C. J. Chem. Soc., Faraday Trans. 1984, 80, 309-324
32. Tuck, J. J.; Hall, P.; Hayes, M. H. B.; Ross, D. K.; Hayter, J. K. J. Chem. Soc., Faraday Trans. 1985, 81, 833-846
33. Poinsignon, C. Solid State Ionics 1997, 97, 399-407
34. Swenson, J.; Bergman, R.; Howells, W. S. J. Chem. Phys. 2000, 113, 2873-2879
35. Swenson, J.; Bergman, R.; Longeville, S. J. Chem. Phys. 2001, 115, 11299-11305
36. Mamontov, E. J. Chem. Phys. 2004, 121, 9193-9194
37. Malikova, N.; Cadene, A.; Marry, V.; Dubois, E.; Turq, P.; Zanotti, J.-M.; Longeville, S. Chem. Phys. 2005, 317, 226-235
38. Malikova, N.; Cadene, A.; Marry, V.; Dubois, E.; Turq, P. J. Phys. Chem. B 2006, 110, 3206-3214
39. Skipper, N. T.; Lock, P. A.; Tililoye, J. O.; Swenson, J.; Mirza, Z. A.; Howells, W. S.; Fernandez-Alonso, F. Chem. Geol. 2006, 230, 182-196
40. Malikova, N.; Cadene, A.; Dubois, E.; Marry, V.; Durand-Vidal, S.; Turq, P.; Breu, J.; Longeville, S.; Zanotti, J. M. J. Phys. Chem. C 2007, 111, 17603-17611
41. Bordallo, H. N.; Aldrifge, L. P.; Churchman, G. J.; Gates, W. P.; Telling, M. T. F.; Kiefer, N.; Fouquet, P.; Setdel, T.; Kimber, S. A. J. J. Phys. Chem. C 2008, 112, 13982-13991
42. Malikova, N.; Dubois, E.; Marry, V.; Rotenberg, B.; Turq, P. Z. Phys. Chem. 2010, 224, 153-181
43. Sanchez, F. G.; Gimmi, T.; Juranyi, F.; van Loon, L.; Diamond, L. Environ. Sci. Technol. 2009, 43, 3487-3493
44. Marry, V.; Dubois, E.; Malikova, N.; Durand-Vidal, S.; Longeville, S.; Breu, J. Environ. Sci. Technol. 2011, 45, 2850-2855
45. Gates, W. P.; Bordallo, H. N.; Aldridge, L. P.; Seydel, T.; Jacobsen, H.; Marry, V.; Churchman, G. J. J. Phys. Chem. C 2012, 116, 5558-5570
46. Michot, L. J.; Delville, A.; Humbert, B.; Plazanet, M.; Levitz, P. J. Phys. Chem. C 2007, 111, 9818-9831
47. Desmedt, A.; Soetens, J. C.; Prager, M.; Russina, M.; Ollivier, J. J. Phys. Chem. C 2011, 115, 12689-12701
48. Rinnert, E. Etats d'hydratation d'argiles suivis par analyses vibrationnelles de l'eau et des hydroxyles dans le proche infrarouge. Application aux systèmes saponite et bentonite. Thèse de Doctorat, Université Henri Poincaré, Nancy, France, 2004.
49. Jimenez-Ruiz, M.; Ferrage, E.; Delville, A.; Michot, L. J. J. Phys. Chem. A 2012, 116, 2379-2387
50. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
51. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1994.
52. Hummer, G. Chem. Phys. Lett. 1995, 235, 297-302
53. Heyes, D. M. Phys. Rev. B Cond. Matt. 1994, 49, 755-764
54. Nicholson, D.; Parsonage, N. G.; Rowley, L. A. Mol. Phys. 1981, 3, 629-651
55. Adams, D. J. Mol. Phys. 1974, 28, 1241-1252
56. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
57. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids; Academic Press: London, 1990.
58. Schoen, M.; Cushman, J. H.; Diestler, D. J.; Dhykerd, C. L., Jr. J. Chem. Phys. 1988, 88, 1394-1406
59. Porion, P.; Al Mukhtar, M.; Faugère, A. M.; Pellenq, R. J. M.; Meyer, S.; Delville, A. J. Phys. Chem. B 2003, 107, 4012-4023
60. Richard, D.; Ferrand, M.; Kearsley, G. J. J. Neutr. Res. 1996, 4, 33-39
61. Bée, M. Chem. Phys. 2003, 292, 121-141
62. Sears, V. F. Can. J. Phys. 1967, 45, 237-254
63. Sears, V. F. Can. J. Phys. 1966, 44, 1299-1311
64. Holz, M.; Heil, S.; Sacco, A. Phys. Chem. Chem. Phys. 2000, 2, 4740-4742
65. Boullier, A. M.; Yeh, E. C.; Boutareaud, S.; Song, S. R.; Tsai, C. H. Geochem. Geophys. Geosyst. 2009, 10, Q03016
66. Haese, R. R.; Hensen, C.; de Lange, G. J. Mar. Geol. 2006, 225, 191-208
67. Hougardy, J.; Stone, W. E. E.; Fripiat, J. J. J. Chem. Phys. 1976, 64, 3840-3851
68. Conard, J.; Estrade-Szwarckopf, H.; Dianoux, A. J.; Poinsignon, C. J. Phys. (Paris) 1984, 45, 1361-1371
69. Malikova, N.; Marry, V.; Dufrêche, J.-F.; Simon, C.; Turq, P.; Giffaut, E. Mol. Phys. 2004, 102, 1965-1977
70. Michot, L. J.; Villieras, F.; Francois, M.; Yvon, J.; Le Dred, R.; Cases, J. M. Langmuir 1994, 10, 3765-3773
71. Rotenberg, B.; Patel, A. J.; Chandler, D. J. Am. Chem. Soc. 2011, 133, 20521-20527