Behind adhesion of uranyl onto montmorillonite surface: A molecular dynamics study

Journal of Hazardous Materials

Volumn 261, Issue , 2013, Pages 224-234

  Yang, W ^a   Zaoui, A ^a  

^a Mines Douai   (France)

Author keywords

Adhesion; Molecular dynamics; Montmorillonite; Surface; Uranyl

Indexed keywords

CARBONATE COMPLEXES; MOLECULAR DYNAMICS SIMULATIONS; MONTMORILLONITE SURFACE; RADIAL DISTRIBUTION FUNCTIONS; TETRAHEDRAL SHEETS; THERMODYNAMIC WORK OF ADHESION; URANYL; WORK OF ADHESION;

ADHESION; CHLORINE COMPOUNDS; MOLECULAR DYNAMICS; OXYGEN; RADIOISOTOPES; SURFACES; TWO DIMENSIONAL; URANIUM; URANIUM ALLOYS;

CLAY MINERALS;

BARIUM ION; CALCIUM; CARBONIC ACID; CARBONIC ACID DERIVATIVE; CESIUM ION; CHLORIDE ION; COUNTERION; LEAD; MONOVALENT CATION; MONTMORILLONITE; OXYGEN; POTASSIUM ION; RADIOISOTOPE; SODIUM ION; URANIUM;

ADHESION; ION; MOLECULAR ANALYSIS; MONTMORILLONITE; RADIONUCLIDE; SURFACE; SURFACE ENERGY; THERMODYNAMIC PROPERTY; URANIUM;

ADHESION; ADSORPTION; ARTICLE; ATOM; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; ELECTRIC POTENTIAL; FILM; ION EXCHANGE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; STATIC ELECTRICITY; SURFACE CHARGE; SURFACE PROPERTY; THERMODYNAMICS;

ADHESION; MOLECULAR DYNAMICS; MONTMORILLONITE; SURFACE; URANYL;

ADSORPTION; BENTONITE; CARBONATES; CHLORIDES; MOLECULAR DYNAMICS SIMULATION; SURFACE PROPERTIES; URANIUM;

EID: 84881348533     PISSN: 03043894     EISSN: 18733336     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2013.07.021     Document Type: Article

References (35)

1. Grenthe I., Fuger J., Konings R.J.M., Lemire R.J. Chemical thermodynamics of uranium 1992, 715. OECD/NEA, Paris.
2. Kremleva A., Krüger S., Rösch N. Density functional model studies of uranyl adsorption on (001) surfaces of kaolinite. Langmuir. 2008, 24:9515-9524.
3. Martorell B., Kremleva A., Krüger S., Rösch N. Density functional model study of uranyl adsorption on the solvated (001) surface of kaolinite. J. Phys. Chem. C. 2010, 114:13287-13294.
4. 3 (0001) surface in an aqueous medium. Density functional study. Langmuir. 2006, 22:2141-2145.
5. Heinz H., Vaia R.A., Farmer B.L. Interaction energy and surface reconstruction between sheets of layered silicates. J. Chem. Phys. 2006, 124:224713.
6. Hartmann E., Geckeis H., Rabung T., Lützenkirchen J., Fanghänel T. Sorption of radionuclides onto natural clay rocks. Radiochim. Acta 2008, 96:699-707.
7. Sachs S., Bernhard G. Sorption of U (VI) onto an artificial humic substance-kaolinite-associate. Chemosphere. 2008, 72:1441-1447.
8. Krepelova A., Sachs S., Bernhard G. Uranium (VI) sorption onto kaolinite in the presence and absence of humic acid. Radiochim. Acta 2006, 94:825-833.
9. Hennig C., Reich T., Dähn R., Scheidegger A.M. Structure of uranium sorption complexes at montmorillonite edge sites. Radiochim. Acta 2002, 90:653-657.
10. Buda R., Banik N.L., Volker Kratz J., Trautmann N. Studies of the ternary systems humic substances-kaolinite-Pu (III) and Pu (IV). Radiochim. Acta 2008, 96:657-665.
11. Fernandes M., Baeyens B., Bradbury M.H. The influence of carbonate complexation on lanthanide/actinide sorption on montmorillonite. Radiochim. Acta 2008, 96:691-697.
12. Bertetti F.P., Pabalan R.T., Almendarez M.G. Studies of neptuniumv sorption on quartz, clinoptilolite, montmorillonite, and alumina. Adsorption of Metals by Geomedia 1998, 131-148. Academic Press, San Diego, CA. E. Jenne (Ed.).
13. Venkataramani B., Gupta A.R. Effect of anions on the sorption of uranyl ions on hydrous oxides: application of the surface hydrolysis model. Colloids and Surfaces. 1991, 53:1-19.
14. Lieser K.H., Quandt-Klenk S., Thybusch B. Sorption of uranyl ions on hydrous silicon dioxide. Radiochim. Acta 1992, 57:45-50.
15. Greathouse J.A., Stellalevinsohn H.R., Denecke M.A., Bauer A., Pabalan R.T. Uranyl surface complexes in a mixed-charge montmorillonite: Monte Carlo computer simulation and polarized XAFS results. Clays and Clay Minerals. 2005, 53:278-286.
16. Giaquinta D.M., Soderholm L., Yuchs S.E., Wasserman S.R. The speciation of uranium in a smectite clay: evidence for catalysed uranyl reduction. Radiochim. Acta 1997, 76:113-121.
17. Walter M., Arnold T., Reich T., Bernhard G. Sorption of uranium (VI) onto ferric oxides in sulfate-rich acid waters. Environ. Sci. Technol. 2003, 37:2898-2904.
18. Denecke M.A., Rothe J., Dardenne K., Lindqvist-Reis P. Grazing incidence (GI) XAFS measurements of Hf (IV) and U (VI) sorption onto mineral surfaces phys. Chem. Chem. Phys. 2003, 5:939-946.
19. Greathouse J.A., Cygan R.T. Water structure and aqueous uranyl (VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: results from molecular simulations. Environ. Sci. Technol. 2006, 40:3865-3871.
20. Barnett M.O., Jardine P.M., Brooks S.C., Selim H.M. Adsorption and transport of uranium (VI) in subsurface media. Soil Sci. Soc. Am. J. 2000, 64:908-917.
21. Curtis G.P., Fox P., Kohler M., Davis J.A. Comparison of in situ uranium KD values with a laboratory determined surface complexation model. Appl. Geochem. 2004, 19:1643-1653.
22. Kim S.J. Sorption mechanism of U (VI) on a reference montmorillonite: Binding to the internal and external surfaces. J. Radioa and Nucl. Chem. 2001, 250:55-62.
23. Kohler M., Curtis G.P., Meece D.E., Davis J.A. Methods for estimating adsorbed uranium (VI) and distribution coefficients of contaminated sediments. Environ. Sci. Technol. 2004, 38:240-247.
24. Allen M.P., Tildesley D.J. Computer Simulation of Liquids 1987, Oxford University Press, New York.
25. Cygan R.T., Liang J.J., Kalinichev A.G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J. Phys. Chem. B. 2004, 108:1255-1266.
26. Smith, W., Forester, T.R., The DL poly 2 user manual. CCLRC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, England. 2.
27. Greathouse J.A., Cygan R.T. Molecular dynamics simulation of uranyl (VI) adsorption equilibria onto an external montmorillonite surface. Phys. Chem. Chem. Phys. 2005, 7:3580-3586.
28. 2+) cation and its nitrate ion and 18-crown-6 adducts studied by molecular dynamics simulations. J. Phys. Chem. 1993, 97:5685-5692.
29. Greathouse J.A., O'Brien R.J., Bemis G., Pabalan R.T. Molecular dynamics study of aqueous uranyl interactions with quartz (010). J. Phys. Chem. B. 2002, 106:1646-1655.
30. Zheng Y.Y., Zaoui A., Shahrour I. A theoretical study of swelling and shrinking of hydrated Wyoming montmorillonite. Appl. Clay Sci. 2011, 51:177-181.
31. Clancy T.C., Mattice W.L. Computer simulation of polyolefin interfaces. Comput. Theor. Polym. Sci. 1999, 9:261-270.
32. Xiaona H. Sorption and desorption of copper, zinc and lead in the irrigated desert soil from the oasis in the arid region, northwest China. Ecol. Environ. 2009, 18.
33. Yariv S., Cross H. Organo-Clay Complexes and Interactions 2002, CRC Press.
34. Giese, Van Oss C.J. Colloid and Surface Properties of Clays and Related Minerals 2002, CRC Press.
35. Kisin R.F., Vukic S., Paul G., Van der Varst T., Gijsbertus de With., Konig, Cor E. Estimating the polymer-metal work of adhesion from molecular dynamics simulations. Chem. Mater. 2007, 19:903-907.