Hydration properties and interlayer organization of water and ions in synthetic na-smectite with tetrahedral layer charge. Part 2. Toward a precise coupling between molecular simulations and diffraction data

Journal of Physical Chemistry C

Volumn 115, Issue 5, 2011, Pages 1867-1881

  Ferrage, Eric ^a   Sakharov, Boris A ^b   Michot, Laurent J ^c   Delville, Alfred ^d   Bauer, Allan ^c   Lanson, Bruno ^e   Grangeon, Sylvain ^e   Frapper, Gilles ^a   Jiménez Ruiz, Mónica ^f   Cuello, Gabriel J ^f,g  

^a UNIVERSITÉ DE POITIERS   (France)

^b GEOLOGICAL INSTITUTE   (Russian Federation)

^c Nancy University   (France)

^d UNIVERSITÉ D'ORLÉANS   (France)

^e CNRS   (France)

^f INSTITUT LAUE LANGEVIN   (France)

^g BASQUE FOUNDATION FOR SCIENCE   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC INTERACTIONS; ATOMIC PARTIAL CHARGES; CANONICAL MONTE CARLO; CLAY LAYERS; CLAY MODEL; COMPUTATIONAL SIMULATION; DENSITY DISTRIBUTIONS; DIFFRACTION DATA; GCMC SIMULATION; HYDRATION PROPERTIES; INTERLAYER CONFIGURATION; INTERLAYER WATERS; LAYER CHARGE; LENNARD-JONES PARAMETERS; MOLECULAR SIMULATIONS; NUMERICAL SIMULATION; OXYGEN ATOM; PARAMETER SET; SMECTITES; SPC/E WATER; WATER VAPOR DESORPTION; X-RAY AND NEUTRON DIFFRACTION;

ATOMS; CLAY MINERALS; DESORPTION; DEUTERIUM; GEOLOGIC MODELS; NEUTRON DIFFRACTION; OXYGEN; WATER VAPOR;

WATER CONTENT;

EID: 79952658315     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp105128r     Document Type: Article

References (70)

1. Burst, J. F. Am. Assoc. Pet. Geol. Bull. 1969, 53, 73
2. Freed, R. L.; Peacor, D. R. Am. Assoc. Pet. Geol. Bull. 1989, 73, 1223
3. Brown, K. M.; Ransom, B. Geology 1996, 24, 843
4. Boutareaud, S.; Calugaru, D. G.; Han, R.; Fabbri, O.; Mizoguchi, K.; Tsutsumi, A.; Shimamoto, T. Geophys. Res. Lett. 2008, 35
5. Boullier, A. M.; Yeh, E. C.; Boutareaud, S.; Song, S. R.; Tsai, C. H. Geochem., Geophys., Geosyst. 2009, 10, 1
6. Matsuda, T.; Omura, K.; Ikeda, R.; Arai, T.; Kobayashi, K.; Shimada, K.; Tanaka, H.; Tomita, T.; Hirano, S. Tectonophysics 2004, 378, 143
7. Saffer, D. M.; Frye, K.; Marone, C.; Mair, K. Geophys. Res. Lett. 2001, 28, 2297
8. Vrolijk, P. Geology 1990, 18, 703-707
9. Michot, L. J.; Villieras, F.; Francois, M.; Bihannic, I.; Pelletier, M.; Cases, J. M. C. R. Geosci. 2002, 334, 611
10. Ferrage, E.; Lanson, B.; Michot, L. J.; Robert, J. L. J. Phys. Chem. C 2010, 114, 4515
11. Delville, A. J. Phys. Chem. 1993, 97, 9703
12. Chang, F. R. C.; Skipper, N. T.; Sposito, G. Langmuir 1995, 11, 2734
13. Chang, F. R. C.; Skipper, N. T.; Sposito, G. Langmuir 1997, 13, 2074
14. Marry, V.; Turq, P.; Cartailler, T.; Levesque, D. J. Chem. Phys. 2002, 117, 3454
15. Marry, V.; Turq, P. J. Phys. Chem. B 2003, 107, 1832
16. Boek, E. S.; Coveney, P. V.; Skipper, N. T. J. Am. Chem. Soc. 1995, 117, 12608
17. Boek, E. S.; Coveney, P. V.; Skipper, N. T. Langmuir 1995, 11, 4629
18. Smith, D. E. Langmuir 1998, 14, 5959
19. Shroll, R. M.; Smith, D. E. J. Chem. Phys. 1999, 111, 9025
20. Greathouse, J. A.; Storm, E. W. Mol. Simul. 2002, 28, 633
21. Skipper, N. T.; Sposito, G.; Chang, F. R. C. Clays Clay Miner. 1995, 43, 294
22. Skipper, N. T.; Refson, K.; McConnell, J. D. C. J. Chem. Phys. 1991, 94, 7434
23. Sposito, G.; Park, S. H.; Sutton, R. Clays Clay Miner. 1999, 47, 192
24. Young, D. A.; Smith, D. E. J. Phys. Chem. B 2000, 104, 9163
25. Rinnert, E.; Carteret, C.; Humbert, B.; Fragneto-Cusani, G.; Ramsay, J. D. F.; Delville, A.; Robert, J. L.; Bihannic, I.; Pelletier, M.; Michot, L. J. J. Phys. Chem. B 2005, 109, 23745
26. Ferrage, E.; Lanson, B.; Malikova, N.; Plançon, A.; Sakharov, B. A.; Drits, V. A. Chem. Mater. 2005, 17, 3499
27. Skipper, N. T.; Soper, A. K.; McConnell, J. D. C. J. Chem. Phys. 1991, 94, 5751
28. Sobolev, O.; Charlet, L.; Cuello, G.; Gehin, A.; Brendle, J. Radiochim. Acta 2008, 96, 679
29. Powell, D. H.; Tongkhao, K.; Kennedy, J. S.; Slade, P. G. Clays Clay Miner. 1997, 45, 290
30. Wexler, A. S. Constant humidity solutions. In Handbook of Chemistry and Physics, 74 th ed.; Lide, D. R., Ed.; CRC press: Boca Raton, FL, 1994.
31. Fischer, H. E.; Cuello, G. J.; Palleau, P.; Feltin, D.; Barnes, A. C.; Badyal, Y. S.; Simonson, J. M. Appl. Phys. A-Mater. Sci. Process. 2002, 74, S160
32. Sakharov, B. A.; Drits, V. A. Clays Clay Miner. 1973, 21, 15
33. Sakharov, B. A.; Lindgreen, H.; Salyn, A.; Drits, V. A. Clays Clay Miner. 1999, 47, 555
34. Drits, V. A.; Sakharov, B. A. X-Ray structure analysis of mixed-layer minerals; Doklady Akademii nauk SSSR: Moscow, 1976.
35. Slade, P. G.; Stone, P. A.; Radoslovitch, E. W. Clays Clay Miner. 1985, 33, 51
36. Drits, V. A.; Sakharov, B. A.; Lindgreen, H.; Salyn, A. Clay Miner. 1997a, 32, 351
37. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1994.
38. Adams, D. J. Mol. Phys. 1975, 29, 307-311
39. Adams, D. J. Mol. Phys. 1974, 28, 1241-1252
40. Porion, P.; Faug̀re, A. M.; Delville, A. J. Phys. Chem. C 2008, 112, 11893
41. Porion, P.; Michot, L. J.; Faug̀re, A. M.; Delville, A. J. Phys. Chem. C 2007, 111, 5441
42. Michot, L. J.; Delville, A.; Humbert, B.; Plazanet, M.; Levitz, P. J. Phys. Chem. C 2007, 111, 9818
43. Pelletier, M.; Michot, L. J.; Humbert, B.; Barres, O.; D'espinose de la Callerie, J. B.; Robert, J. L. Am. Mineral. 2003, 88, 1801
44. Delville, A. Langmuir 1991, 7, 547
45. Karaborni, S.; Smit, B.; Heidug, W.; Urai, J.; Van Ort, E. Science 1996, 271, 1102
46. Chavez-Paez, M.; Van Workum, K.; de Pablo, L.; de Pablo, J. J. J. Chem. Phys. 2001, 114, 1405
47. Wang, J.; Kalinichev, A.; Kirkpatrick, R. J.; Hou, X. Chem. Mater. 2001, 13, 145
48. Meleshyn, A.; Bunnenberg, C. J. Chem. Phys. 2005, 123, 074706
49. Teppen, B. J.; Miller, D. M.; Newton, S. Q.; Schäfer, L. J. Phys. Chem. 1994, 98, 12545
50. Odriozola, G.; Aguilar, J. F.; Lopez-Lemus, J. J. Chem. Phys. 2004, 121, 4266
51. Zeng, Q. H.; Yu, A. B.; Lu, G. Q.; Standish, R. K. J. Phys. Chem. B 2004, 108, 10025
52. Newman, S. P.; Di Cristina, T.; Coveney, P. V.; W., J. Langmuir 2002, 18, 2933
53. Titiloye, J. O.; Skipper, N. T. Mol. Phys. 2001, 99, 899
54. Titiloye, J. O.; Skipper, N. T. Chem. Phys. Lett. 2000, 329, 23
55. Heinz, H.; Vaia, R. A.; Farmer, B. L. J. Chem. Phys. 2006, 124, 224713
56. Heinz, H.; Suter, U. W. J. Phys. Chem. B 2004, 108, 18341
57. Heinz, H.; Koerner, H.; Anderson, K. L.; Vaia, R. A.; Farmer, B. L. Chem. Mater. 2005, 17, 5658
58. Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. J. Mater. Chem. 2009, 19, 2470
59. Cygan, R. T.; Liang, J. J.; Kalinichev, A. G. J. Phys. Chem. B 2004, 108, 1255
60. Whitley, H. D.; Smith, D. E. J. Chem. Phys. 2004, 120, 5387
61. Smith, D. E.; Wang, Y.; Chaturvedi, A.; Whitley, H. D. J. Phys. Chem. B 2006, 110, 20046
62. Skipper, N. T.; Chang, F. R. C.; Sposito, G. Clays Clay Miner. 1995, 43, 285
63. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. I. Interaction models for water in relation to protein hydration. In Intermolecular Forces; Pullman, B., Ed.; Reidel, D.: Amsterdam, 1981; p 331.
64. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269
65. Shroll, R. M.; Smith, D. E. J. Chem. Phys. 1999, 110, 8295
66. Heyes, D. M. Phys. Rev. B 1994, 49, 755
67. Hummer, G. Chem. Phys. Lett. 1995, 235, 297
68. Michot, L. J.; Bihannic, I.; Pelletier, M.; Rinnert, E.; Robert, J.-L. Am. Mineral. 2005, 90, 166
69. Ferrage, E.; Kirk, C. A.; Cressey, G.; Cuadros, J. Am. Mineral. 2007a, 92, 994
70. Ferrage, E.; Kirk, C. A.; Cressey, G.; Cuadros, J. Am. Mineral. 2007b, 92, 1007