Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsitewater interface

Journal of Chemical Physics

Volumn 137, Issue 15, 2012, Pages

  Lectez, Sébastien ^a   Roques, Jérôme ^a   Salanne, Mathieu ^b   Simoni, Eric ^a  

^a UNIVERSITÉ PARIS SACLAY   (France)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BASAL FACES; CAR-PARRINELLO MOLECULAR DYNAMICS; GIBBSITES; HYDROGEN BOND PATTERNS; INNER SPHERE COMPLEXES; PRESENCE OF WATER; PROTONATION STATE; SORPTION PROPERTIES; URANYL COMPLEXES; WATER SORPTION;

ADSORPTION; HYDROGEN BONDS; POSITIVE IONS; SPHERES; URANIUM;

URANIUM ALLOYS;

EID: 84867807903     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4758935     Document Type: Article

References (63)

1. V. Marry, B. Rotenberg, and P. Turq, Phys. Chem. Chem. Phys. 10, 4802 (2008). 10.1039/b807288d
2. B. Rotenberg, V. Marry, R. Vuilleumier, N. Malikova, C. Simon, and P. Turq, Geochim. Cosmochim. Acta 71, 5089 (2007). 10.1016/j.gca.2007.08.018
3. M. Jardat, J.-F. Dufrêche, V. Marry, B. Rotenberg, and P. Turq, Phys. Chem. Chem. Phys. 11, 2023 (2009). 10.1039/b818055e
4. T. Reich, H. Moll, T. Arnold, M. A. Denecke, C. Hennig, G. Geipel, G. Bernhard, H. Nitsche, P. G. Allen, J. J. Bucher, N. M. Edelstein, and D. K. Sluh, J. Electron Spectrosc. Relat. Phenom. 96, 237 (1998). 10.1016/S0368- 2048(98)00242-4
5. E. R. Sylwester, E. A. Hudson, and P. G. Allen, Geochim. Cosmochim. Acta 64, 2431 (2000). 10.1016/S0016-7037(00)00376-8
6. C. Hennig, T. Reich, R. Dähn, and A. M. Scheidegger, Radiochim. Acta 90, 653 (2002). 10.1524/ract.2002.90.9-11-2002.653
7. A. Froideval, M. Del Nero, C. Gaillard, R. Barillon, I. Rossini, and J. L. Hazemann, Geochim. Cosmochim. Acta 70, 5270 (2006). 10.1016/j.gca.2006.08.027
8. T. Hattori, T. Saito, K. Ishida, A. C. Scheinost, T. Tsuneda, S. Nagasaki, and S. Tanaka, Geochim. Cosmochim. Acta 73, 5975 (2009). 10.1016/j.gca.2009.07.004
9. C. C. Fuller, J. R. Bargar, J. A. Davis, and M. J. Piana, Environ. Sci. Technol. 36, 158 (2002). 10.1021/es0108483
10. L. N. Moyes, R. H. Parkman, J. M. Charnock, D. J. Vaughan, F. R. Livens, C. Hughes, and A. Braithwaite, Environ. Sci. Technol. 34, 1062 (2000). 10.1021/es990703k
11. R. Drot, E. Simoni, M. Alnot, and J. J. Ehrhardt, J. Colloid Interface Sci. 205, 410 (1998). 10.1006/jcis.1998.5652
12. C. Lomenech, E. Simoni, R. Drot, J. J. Ehrhardt, and J. Mielczarski, J. Colloid Interface Sci. 261, 221 (2003). 10.1016/S0021-9797(03)00101-2
13. M. G. Almazan-Torres, R. Drot, F. Mercier-Bion, H. Catalette, C. Den Auwer, and E. Simoni, J. Colloid Interface Sci. 323, 42 (2008). 10.1016/j.jcis.2008.03.041
14. H.-S. Chang, G. V. Korshin, Z. Wang, and J. M. Zachara, Environ. Sci. Technol. 40, 1244 (2006). 10.1021/es051714i
15. N. Baumann, V. Brendler, T. Arnold, G. Geipel, and G. Bernhard, J. Colloid Interface Sci. 290, 318 (2005). 10.1016/j.jcis.2004.10.076
16. A. Kowal-Fouchard, R. Drot, E. Simoni, and J. J. Ehrhardt, Environ. Sci. Technol. 38, 1399 (2004). 10.1021/es0348344
17. O. F. Zaidan, J. A. Greathouse, and R. T. Pabalan, Clays Clay Min. 51, 372 (2003). 10.1346/CCMN.2003.0510402
18. J. A. Greathouse and R. T. Cygan, Environ. Sci. Technol. 40, 3865 (2006). 10.1021/es052522q
19. J. A. Greathouse, R. J. O'Brien, G. Bemis, and R. T. Pabalan, J. Phys. Chem. B 106, 1646 (2002). 10.1021/jp013250q
20. L. V. Moskaleva, V. A. Nasluzov, and N. Rösch, Langmuir 22, 2141 (2006). 10.1021/la052973o
21. A. Kremleva, S. Krüger, and N. Rösch, Langmuir 24, 9515 (2008). 10.1021/la801278j
22. H. Perron, C. Domain, J. Roques, R. Drot, E. Simoni, and H. Catalette, Inorg. Chem. 45, 6568 (2006). 10.1021/ic0603914
23. H. Perron, J. Roques, C. Domain, R. Drot, E. Simoni, and H. Catalette, Inorg. Chem. 47, 10991 (2008). 10.1021/ic801246k
24. M. Levesque, J. Roques, C. Domain, H. Perron, E. Veilly, E. Simoni, and H. Catalette, Surf. Sci. 602, 3331 (2008). 10.1016/j.susc.2008.09.006
25. E. Veilly, J. Roques, M.-C. Jodin-Caumon, B. Humbert, R. Drot, and E. Simoni, J. Chem. Phys. 129, 244704 (2008). 10.1063/1.3042142
26. S. Fleming, A. Rohll, M.-Y. Lee, J. Gale, and G. Parkinson, J. Cryst. Growth 209, 159 (2000). 10.1016/S0022-0248(99)00479-0
27. S. D. Fleming, A. L. Rohl, S. C. Parker, and G. M. Parkinson, J. Phys. Chem. B 105, 5099 (2001). 10.1021/jp003136s
28. J. D. Gale, A. L. Rohl, V. Milman, and M. C. Warren, J. Phys. Chem. B 105, 10236 (2001). 10.1021/jp011795e
29. M. Digne, P. Sautet, P. Raybaud, H. Toulhoat, and A. Emilio, J. Phys. Chem. B 106, 5155 (2002). 10.1021/jp014182a
30. R. Demichelis, B. Civalleri, Y. Noel, A. Meyer, and R. Dovesi, Chem. Phys. Lett. 465, 220 (2008). 10.1016/j.cplett.2008.09.070
31. E. Balan, M. Lazzeri, G. Morin, and F. Mauri, Am. Mineral. 91, 115 (2006). 10.2138/am.2006.1922
32. J. Wang, A. G. Kalinichev, and R. J. Kirkpatrick, Geochim. Cosmochim. Acta 70, 562 (2006). 10.1016/j.gca.2005.10.006
33. Z. Qian, H. Feng, X. Jin, W. Yang, Y. Wang, and S. Bi, Environ. Sci. Technol. 43, 9281 (2009). 10.1021/es901583m
34. T. Hiemstra and W. H. V. Riemsdijk, J. Colloid Interface Sci. 301, 1 (2006). 10.1016/j.jcis.2006.05.008
35. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
36. M. Buhl, R. Diss, and G. Wipff, J. Am. Chem. Soc. 127, 13506 (2005). 10.1021/ja054186j
37. M. Buhl, H. Kabrede, R. Diss, and G. Wipff, J. Am. Chem. Soc. 128, 6357 (2006). 10.1021/ja057301z
38. P. Nichols, E. J. Bylaska, G. K. Schenter, and W. D. Jong, J. Chem. Phys. 128, 124507 (2008). 10.1063/1.2884861
39. E. S. Boek and M. Sprik, J. Phys. Chem. B 107, 3251 (2003). 10.1021/jp0262564
40. J. L. Suter, E. S. Boek, and M. Sprik, J. Phys. Chem. C 112, 18832 (2008). 10.1021/jp075946a
41. See supplementary material at http://dx.doi.org/10.1063/1.4758935 E-JCPSA6-137-027240 for a description and analysis of the preliminary simulations performed on hydrated uranyl and on bulk gibbsite.
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
43. C. Terrier, P. Vitorge, M.-P. Gaigeot, R. Spezia, and R. Vuilleumier, J. Chem. Phys. 133, 044509 (2010). 10.1063/1.3460813
44. T. Ikeda and M. Boero, J. Chem. Phys. 137, 041101 (2012). 10.1063/1.4742151
45. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995). 10.1103/PhysRevB.51.4014
46. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
47. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
48. D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, Cambridge, England, 2009).
49. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
50. D. Tunega, M. H. Gerzabek, and H. Lischka, J. Phys. Chem. B 108, 5930 (2004). 10.1021/jp037121g
51. J. Ganor, J. Mogollon, and A. Lasaga, Geochim. Cosmochim. Acta 63, 1635 (1999). 10.1016/S0016-7037(99)00069-1
52. T. Hiemstra, H. Yong, and W. H. Van Riemsdijk, Langmuir 15, 5942 (1999). 10.1021/la981301d
53. B. R. Bickmore, C. J. Tadanier, K. M. Rosso, W. D. Monn, and D. L. Eggett, Geochim. Cosmochim. Acta 68, 2025 (2004). 10.1016/j.gca.2003.11.008
54. M.-C. Jodin, F. Gaboriaud, and B. Humbert, J. Colloid Interface Sci. 287, 581 (2005). 10.1016/j.jcis.2005.02.032
55. M. Sulpizi, M.-P. Gaigeot, and M. Sprik, J. Chem. Theory Comput. 8, 1037 (2012). 10.1021/ct2007154
56. M.-P. Gaigeot, M. Sprik, and M. Sulpizi, J. Phys.: Condens. Matter 24, 124106 (2012). 10.1088/0953-8984/24/12/124106
57. G. M. Torrie and J. P. Valleau, Chem. Phys. Lett. 28, 578 (1974). 10.1016/0009-2614(74)80109-0
58. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977). 10.1016/0021-9991(77)90121-8
59. J. Kästner, Wiley Interdiscip. Rev. 1, 932 (2011). 10.1002/wcms.66
60. S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992). 10.1002/jcc.540130812
61. M. Souaille and B. Roux, Comput. Phys. Commum. 135, 40 (2001). 10.1016/S0010-4655(00)00215-0
62. J. Timko, D. Bucher, and S. Kuyucak, J. Chem. Phys. 132, 114510 (2010). 10.1063/1.3360310
63. P. L. Geissler, C. Dellago, and D. Chandler, J. Phys. Chem. B 103, 3706 (1999). 10.1021/jp984837g