Molecular simulation of the diffusion of uranyl carbonate species in aqueous solution

Geochimica et Cosmochimica Acta

Volumn 74, Issue 17, 2010, Pages 4937-4952

  Kerisit, Sebastien ^a   Liu, Chongxuan ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; CARBONATE; CATION; COMPUTER SIMULATION; DIFFUSION; GROUNDWATER; HYDRATION; MOLECULAR ANALYSIS; REACTION KINETICS; RESIDENCE TIME; SPECIATION (CHEMISTRY); WATER EXCHANGE;

EID: 77955088623     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2010.06.007     Document Type: Article

References (163)

1. Viscosity of liquids. In CRC Handbook of Chemistry and Physics, 90th Ed. (ed. L. R. Lide). Taylor and Francis Group, Boca Raton, FL, pp. 175-179, Section 6.
2. 1H NMR study. Inorg. Chem. 1983, 22:3986-3989.
3. Albright J.N. X-ray diffraction studies of aqueous alkaline-earth chloride solutions. J. Chem. Phys. 1972, 56:3783-3786.
4. 3+ by X-ray absorption fine structure spectroscopy. Inorg. Chem. 1997, 36:4676-4683.
5. Archer T.D., Birse S.E.A., Dove M.T., Redfern S.A.T., Gale J.D., Cygan R.T. An interatomic potential model for carbonates allowing for polarization effects. Phys. Chem. Miner. 2003, 30:416-424.
6. -) in aqueous solution, studied by density functional theory methods. Dalton Trans. 2009, 5902-5909.
7. Awakura Y., Sato K., Majima H., Hirono S. The measurement of the diffusion coefficient of U(VI) in aqueous uranyl sulfate solutions. Metall. Trans. B 1987, 18:19-23.
8. Axe L., Bunker G.B., Anderson P.R., Tyson T.A. An XAFS analysis of strontium at the hydrous ferric oxide surface. J. Colloid Interface Sci. 1998, 199:44-52.
9. Bai J., Liu C.X., Ball W.P. Study of sorption-restarted U(VI) diffusion in Hanford silt/clay material. Environ. Sci. Technol. 2009, 43:7706-7711.
10. Bargar J.R., Reitmeyer R., Davis J.A. Spectroscopic confirmation of uranium(VI)-carbonato adsorption complexes on hematite. Environ. Sci. Technol. 1999, 33:2481-2484.
11. Berendsen H.J.C., Grigera J.R., Straatsma T.P. The missing term in effective pair potentials. J. Phys. Chem. 1987, 91:6269-6271.
12. Bernhard G., Geipel G., Brendler V., Nitsche H. Speciation of uranium in seepage waters of a mine tailing pile studied by time-resolved laser-induced fluorescence spectroscopy (TRLFS). Radiochim. Acta 1996, 74:87-91.
13. 3(aq.) species. Radiochim. Acta 2001, 89:511-518.
14. 17O NMR study. Magn. Reson. Chem. 1997, 35:765-773.
15. Bourg I.C., Sposito G. Molecular dynamics simulations of kinetic isotope fractionation during the diffusion of ionic species in liquid water. Geochim. Cosmochim. Acta 2007, 71:5583-5589.
16. Bourg I.C., Richter F.M., Christensen J.N., Sposito G. Isotopic mass dependence of metal cation diffusion coefficients in liquid water. Geochim. Cosmochim. Acta 2010, 74:2249-2256.
17. Braithwaite A., Livens F.R., Richardson S., Howe M.T., Goulding K.W.T. Kinetically controlled release of uranium from soils. Eur. J. Soil Sci. 1997, 48:661-673.
18. Brown R.D., Bunger W.B., Marshall W.L., Secoy C.H. The electrical conductivity of uranyl fluoride in aqueous solution. J. Am. Chem. Soc. 1954, 76:1580-1581.
19. Brown R.D., Bunger W.B., Marshall W.L., Secoy C.H. The electrical conductivity of uranyl sulfate in aqueous solution. J. Am. Chem. Soc. 1954, 76:1532-1535.
20. Bruneval F., Donadio D., Parrinello M. Molecular dynamics study of the solvation of calcium carbonate in water. J. Phys. Chem. B 2007, 111:12219-12227.
21. Bühl M., Diss R., Wipff G. Coordination environment of aqueous uranyl(VI) ion. J. Am. Chem. Soc. 2005, 127:13506-13507.
22. Bühl M., Kabrede H. Mechanism of water exchange in aqueous uranyl(VI) ion. A density functional molecular dynamics study. Inorg. Chem. 2006, 45:3834-3836.
23. Bühl M., Kabrede H., Diss R., Wipff G. Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study. J. Am. Chem. Soc. 2006, 128:6357-6368.
24. Caminiti R., Licheri G., Piccaluga G., Pinna G. X-ray diffraction study of a " three-ion" aqueous solution. Chem. Phys. Lett. 1977, 47:275-278.
25. 2. Chem. Phys. Lett. 1979, 61:45-49.
26. 3 calcite and aragonite: a quasi-harmonic calculation. Phys. Chem. Miner. 1993, 19:472-479.
27. Chaillou G., Anschutz P., Lavaux G., Schäfer J., Blanc G. The distribution of Mo, U, and Cd in relation to major redox species in muddy sediments of the Bay of Biscay. Mar. Chem. 2002, 80:41-59.
28. Chaillou G., Schäfer J., Blanc G., Anschutz P. Mobility of Mo, U, As, and Sb within modern turbidites. Mar. Geol. 2008, 254:171-179.
29. 2 aqueous solutions over a wide range of concentration. Interpretation of diffraction experiments via molecular simulation. J. Chem. Phys. 2003, 119:8052-8061.
30. Chisholm-Brause C.J., Conradson S.D., Buscher C.T., Eller P.G., Morris D.E. Speciation of uranyl sorbed at multiple binding sites on montmorillonite. Geochim. Cosmochim. Acta 1994, 58:3625-3631.
31. Clark D.L., Conradson S.D., Donohoe R.J., Keogh D.W., Morris D.E., Palmer P.D., Rogers R.D., Tait C.D. Chemical speciation of the uranyl ion under highly alkaline conditions. Synthesis, structures, and oxo ligand exchange dynamics. Inorg. Chem. 1999, 38:1456-1466.
32. D'Angelo P., Nolting H.-F., Pavel N.V. Evidence for multielectron resonances at the Sr K edge. Phys. Rev. A 1996, 53:798-805.
33. de Leeuw N.H., Parker S.C. Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces. Faraday Trans. 1997, 93:467-475.
34. 3 potential models. J. Chem. Phys. 2000, 112:4326-4333.
35. 2+ on calcite crystal growth. J. Phys. Chem. B 2002, 106:5241-5249.
36. 5-, in aqueous solution. Inorg. Chem. 1999, 38:1879-1882.
37. 2+) using anion exchange method. Environ. Sci. Technol. 2006, 40:4689-4695.
38. 2- complex and uranium anion exchange mechanism onto an exchange resin. Environ. Sci. Technol. 2008, 42:1979-1983.
39. Dorosh A.K., Skryshevskii A.F. The structural characteristics of the immediate environment of cations in aqueous solutions. J. Struct. Chem. 1965, 5:842-844.
40. Dove M.T., Winkler B., Leslie M., Harris M.J., Salje E.K. A new interatomic potential model for calcite: applications to lattice dynamics studies, phase transition, and isotope fractionation. Am. Miner. 1992, 77:244-250.
41. Druchok M., Bryk T., Holovko M. A molecular dynamics study of uranyl hydration. J. Mol. Liq. 2005, 120:11-14.
42. Dünweg B., Kremer K. Microscopic verification of dynamic scaling in dilute polymer solutions: a molecular-dynamics simulation. Phys. Rev. Lett. 1991, 66:2996-2999.
43. Dünweg B., Kremer K. Molecular dynamics simulation of a polymer chain in solution. J. Chem. Phys. 1993, 99:6983-6997.
44. Elzinga E.J., Tait C.D., Reeder R.J., Rector K.D., Donohoe R.J., Morris D.E. Spectroscopic investigation of U(VI) sorption at the calcite-water interface. Geochim. Cosmochim. Acta 2004, 68:2437-2448.
45. Ewald P.P. Die Berechnung optischer und elektrostatischer Gitterpotentiale. Ann. Phys. 1921, 64:253-287.
46. 19F NMR study. Inorg. Chem. 2000, 39:799-805.
47. Fisler D.K., Gale J.D., Cygan R.T. A shell model for the simulation of rhombohedral carbonate minerals and their point defects. Am. Miner. 2000, 85:217-224.
48. 2+ ion in aqueous solution: an ab initio QMCF MD study. J. Phys. Chem. A 2009, 113:12496-12503.
49. 2+ in aqueous solution. I: the perspective on local structure from EXAFS and XANES. J. Phys. Chem. A 2003, 107:4688-4696.
50. Gagliardi L., Grenthe I., Roos B.J. A theoretical study of the structure of tricarbonatodioxouranate. Inorg. Chem. 2001, 40:2976-2978.
51. Geipel G., Amayri S., Bernhard G. Mixed complexes of alkaline earth uranyl carbonates: a laser-induced time resolved fluorescence spectroscopic study. Spectrochim. Acta 2008, 71:53-58.
52. 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.
53. 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.
54. 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.
55. - and 18-crown-6 adducts studied by molecular-dynamics simulations. J. Phys. Chem. 1993, 97:5685-5692.
56. - adducts, and on its calix[6]arene(6-) and CMPO complexes. J. Mol. Struct. (THEOCHEM) 1996, 366:55-63.
57. Guillaumont R., Fanghanel T., Fuger J., Grenthe I., Neck V., Palmer D.A., Rand M.H. Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium 2003, Elsevier, Amsterdam, Netherlands.
58. 2+ in hydrothermal solutions from ab initio molecular dynamics. J. Phys. Chem. B 2003, 107:9056-9058.
59. Helm L., Merbach A.E. Inorganic and bioinorganic solvent exchange mechanisms. Chem. Rev. 2005, 105:1923-1959.
60. Hemmingsen L., Amara P., Ansoborlo E., Field M.J. Importance of charge transfer an polarization effects for the modeling of uranyl-cation complexes. J. Phys. Chem. A 2000, 104:4095-4101.
61. Hennig C., Tutschku J., Rossberg A., Bernhard G., Scheinost A.C. Comparative EXAFS investigation of uranium(VI) and -(IV) aquo chloro complexes in solution using a newly developed spectroelectrochemical cell. Inorg. Chem. 2005, 44:6655-6661.
62. Hess B. Determining the shear viscosity of model liquids from molecular dynamics simulations. J. Chem. Phys. 2002, 116:209-217.
63. 2+ ions in aqueous solvent. Nature 1982, 297:138-139.
64. Hofer T.S., Tran H.T., Schwenk C.F., Rode B.M. Characterization of dynamics and reactivities of solvated ions by ab initio simulations. J. Comput. Chem. 2004, 25:211-217.
65. Hofer T.S., Randolf B.R., Rode B.M. Sr(II) in water: a labile hydrate with a highly mobile structure. J. Phys. Chem. B 2006, 110:20409-20417.
66. Hoover W.G. Canonical dynamics - equilibrium phase-space distributions. Phys. Rev. A 1985, 31:1695-1697.
67. Ikeda A., Hennig C., Tsushima S., Takao K., Ikeda Y., Scheinost A.C., Bernhard G. Comparative study of uranyl(VI) and -(V) carbonato complexes in an aqueous solution. Inorg. Chem. 2007, 46:4212-4219.
68. Ikeda T., Boero M., Terakura K. Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics. J. Chem. Phys. 2007, 127:074503.
69. Ilton E.S., Qafoku N.P., Liu C., Moore D.A., Zachara J.M. Advective removal of intraparticle uranium from contaminated vadose zone sediments, Hanford, U.S. Environ. Sci. Technol. 2008, 42:1565-1571.
70. Impey R.W., Madden P.A., McDonald I.R. Hydration and mobility of ions in solution. J. Phys. Chem. B 1983, 87:5071-5083.
71. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 1983, 79:926-935.
72. Kalinichev A.G., Kirkpatrick R.J. Molecular dynamics modeling of chloride binding to the surfaces of calcium hydroxide, hydrated calcium aluminate, and calcium silicate phases. Chem. Mater. 2002, 14:3539-3549.
73. Kalinichev A.G., Wang J., Kirkpatrick R.J. Molecular dynamics modeling of the structure, dynamics and energetics of mineral-water interfaces: application to cement materials. Cem. Concr. Res. 2007, 37:337-347.
74. 2- complex formation at different ionic strengths. Radiochim. Acta 2000, 88:603-606.
75. 3 complexation - implications for bioremediation of U(VI). Phys. Scr. 2005, T115:915-917.
76. Kelly S.D., Kemner K.M., Brooks S.C. X-ray absorption spectroscopy identifies calcium-uranyl-carbonate complexes at environmental concentrations. Geochim. Cosmochim. Acta 2007, 71:821-834.
77. Kerisit S., Parker S.C. Free energy of adsorption of water and metal ions on the {10.4} calcite surface. J. Am. Chem. Soc. 2004, 126:10152-10161.
78. Kerisit S., Cooke D.J., Spagnoli D., Parker S.C. Molecular dynamics simulations of the interaction between water and inorganic solids. J. Mater. Chem. 2005, 15:1454-1462.
79. Kerisit S., Liu C., Ilton E.S. Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces. Geochim. Cosmochim. Acta 2008, 72:1481-1497.
80. Kerisit S., Liu C. Molecular simulations of water and ion diffusion in nanosized mineral fractures. Environ. Sci. Technol. 2009, 43:777-782.
81. Kern D.M.H., Orlemann E.F. The potential of the uranium(V), uranium(VI), couple and the kinetics of uranium(V) disproportionation in perchlorate media. J. Am. Chem. Soc. 1949, 71:2102-2106.
82. Koneshan S., Rasaiah J.C., Lynden-Bell R.M., Lee H. Solvent structure, dynamics, and ion mobility in aqueous solutions at 25°C. J. Phys. Chem. B 1998, 102:4193-4204.
83. Kruse W., Taube H. Exchange and isomerization rates of complex ions of the aquo-bis-(ethylenediamine)-cobalt(III) series. J. Am. Chem. Soc. 1961, 83:1280-1284.
84. Kubicki J.D., Halada G.P., Jha P., Phillips B.L. Quantum mechanical calculation of aqueous uranium complexes: carbonate, phosphate, organic and biomolecular species. Chem. Cent. J. 2009, 3:10.
85. Kumar P.P., Kalinichev A.G., Kirkpatrick R.J. Hydrogen-bonding structure and dynamics of aqueous carbonate species from Car-Parrinello molecular dynamics simulations. J. Phys. Chem. B 2009, 113:794-802.
86. Laage D., Hynes J.T. On the residence time for water in a solute hydration shell: application to aqueous halide solutions. J. Phys. Chem. B 2008, 112:7697-7701.
87. Lee S.H., Rasaiah J.C. Molecular dynamics simulation of ionic mobility. I. Alkali metal cations in water at 25°C. J. Chem. Phys. 1994, 101:6964-6974.
88. Lee S.H., Rasaiah J.C. Molecular dynamics simulation of ion mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 25°C. J. Phys. Chem. 1996, 100:1420-1425.
89. 2. J. Phys. Chem. B 2007, 111:4453-4459.
90. Li Y.-H., Gregory S. Diffusion of ions in sea water and in deep-sea sediments. Geochim. Cosmochim. Acta 1974, 38:703-714.
91. 2 aqueous solutions. J. Chem. Phys. 1976, 64:2437-2441.
92. Lightstone F.C., Schwegler E., Hood R.Q., Gygi F., Galli G. A first principles molecular dynamics simulation of the hydrated magnesium ion. Chem. Phys. Lett. 2001, 343:549-555.
93. Lightstone F.C., Schwegler E., Allesch M., Gygi F., Galli G. A first-principles molecular dynamics study of calcium in water. ChemPhysChem 2005, 6:1745-1749.
94. Lins R.D., Vorpagel E.R., Guglielmi M., Straatsma T.P. Computer simulation of uranyl uptake by the rough lipopolysaccharide membrane of Pseudomonas aeruginosa. Biomacromolecules 2008, 9:29-35.
95. Liu C., Zachara J.M., Qafoku O., McKinley J.P., Heald S.M., Wang Z. Dissolution of uranyl microprecipitates in subsurface sediments at Hanford Site, USA. Geochim. Cosmochim. Acta 2004, 68:4519-4537.
96. Liu C., Jeon B.-H., Zachara J.M., Wang Z., Dohnalkova A., Fredrickson J.K. Kinetics of microbial reduction of solid phase U(VI). Environ. Sci. Technol. 2006, 40:6260-6296.
97. Liu C., Zachara J.M., Yantasee W., Majors P.D., McKinley J.P. Microscopic reactive diffusion of uranium in the contaminated sediments at Hanford, United States. Water Resour. Res. 2006, 42:W12420.
98. Liu C., Zachara J.M., Qafoku N.P., Wang Z. Scale-dependent desorption of uranium from contaminated subsurface sediments. Water Resour. Res. 2008, 44:W08413.
99. Liu C., Shi Z., Zachara J.M. Kinetics of uranium(VI) desorption from contaminated sediments: effect of geochemical conditions and model evaluation. Environ. Sci. Technol. 2009, 43:6560-6566.
100. Liu C., Zachara J.M., Zhong L., Heald S.M., Wang Z., Jeon B.-H., Fredrickson J.K. Microbial reduction of intragrain U(VI) in contaminated sediment. Environ. Sci. Technol. 2009, 43:4928-4933.
101. Maigut J., Meier R., Zahl A., Van Eldik R. Triggering water exchange mechanisms via chelate architecture. Shielding of transition metal centers by aminopolycarboxylate spectator ligands. J. Am. Chem. Soc. 2008, 130:14556-14569.
102. 2O (n=1-3). Chem. Phys. Lett. 2003, 372:232-241.
103. +). Mol. Phys. 2005, 103:931-938.
104. Marry V., Rotenberg B., Turq P. Structure and dynamics of water at a clay surface from molecular dynamics simulation. Phys. Chem. Chem. Phys. 2008, 10:4802-4813.
105. Marx G., Bischoff H. Transport processes of actinides in electrolyte solutions. I. Determination of ionic mobilities of uranium in aqueous solutions at 25°C by the radioisotope method. J. Radioanal. Chem. 1976, 30:567-581.
106. Mason C.F.V., Turney W.R.J.R., Thomson B.M., Lu N.L., Longmire P.A., Chisholm-Brause C.J. Carbonate leaching of uranium from contaminated soils. Environ. Sci. Technol. 1997, 31:2707-2711.
107. Mauerhofer E., Zhernosekov K., Rösch F. Limiting transport properties and hydration numbers of actinyl ions in pure water. Radiochim. Acta 2004, 92:5-10.
108. McKinley J.P., Zachara J.M., Liu C.X., Heald S.C., Prenitzer B.I., Kempshall B.W. Microscale controls on the fate of contaminant uranium in the vadose zone, Hanford Site, Washington. Geochim. Cosmochim. Acta 2006, 70:1873-1887.
109. McManus J., Berelson W.M., Klinkhammer G.P., Hammond D.E., Holm C. Authigenic uranium: relationship to oxygen penetration depth and organic carbon rain. Geochim. Cosmochim. Acta 2005, 69:95-108.
110. Megyes T., Grósz T., Radnai T., Bakó I., Pálinkás G. Solvation of calcium ion in polar solvents: an X-ray diffraction an ab initio study. J. Phys. Chem. A 2004, 108:7261-7271.
111. Megyes T., Bakó I., Bálint S., Grósz T., Radnai T. Ion pairing in aqueous calcium chloride solution: molecular dynamics simulation and diffraction studies. J. Mol. Liq. 2006, 129:63-74.
112. Melchionna S., Ciccotti G., Holian B.L. Hoover NPT dynamics for systems varying in shape and size. Mol. Phys. 1993, 78:533-544.
113. Mills R. Self-diffusion in normal and heavy water in the range 1-40. J. Phys. Chem. 1973, 77:685-688.
114. Møller K.B., Rey R., Masia M., Hynes J.T. On the coupling between molecular diffusion and solvation shell exchange. J. Chem. Phys. 2005, 122:114508.
115. 2+ using the XAFS technique. J. Phys. Chem. A 2002, 106:3034-3043.
116. Naor M.N., Nostrand K.V., Dellago C. Car-Parrinello molecular dynamics simulation of the calcium ion in liquid water. Chem. Phys. Lett. 2003, 369:159-164.
117. Neely J., Connick R. Rate of water exchange from hydrated magnesium ion. J. Am. Chem. Soc. 1970, 92:3476-3478.
118. Neuefeind J., Soderholm L., Skanthakumar S. Experimental coordination environment of uranyl(VI) in aqueous solution. J. Phys. Chem. A 2004, 108:2733-2739.
119. 2+ ion. J. Chem. Phys. 2008, 128:124507.
120. Northrop J.H., Anson M.L. A method for the determination of diffusion constants and the calculation of the radius and weight of the hemoglobin molecule. J. Gen. Physiol. 1929, 12:543-554.
121. O'Day P.A., Newville M., Neuhoff P.S., Sahai N., Carroll S.A. X-ray absorption spectroscopy of strontium(II) coordination. J. Colloid Interface Sci. 2000, 222:184-197.
122. Ohtaki H., Radnai T. Structure and dynamics of hydrated ions. Chem. Rev. 1993, 93:1157-1204.
123. Parkman R.H., Charnock J.M., Livens F.R., Vaughan D.J. A study of the interaction of strontium ions in aqueous solution with the surfaces of calcite and kaolinite. Geochim. Cosmochim. Acta 1998, 62:1481-1492.
124. 3 polymorphs (calcite and aragonite), fitted to elastic and vibrational data. Phys. Chem. Miner. 1992, 19:80-87.
125. 3. Phys. Chem. Miner. 1996, 23:89-93.
126. Pfund D.M., Darab J.G., Fulton J.L., Ma Y. An EXAFS study of strontium ions and krypton in supercritical water. J. Phys. Chem. A 1994, 98:13102-13107.
127. 3-x(aq) complexes: ligand-directed labialization of water as an analogue for ligand-induced dissolution of oxide minerals. Geochim. Cosmochim. Acta 1997, 61:3041-3049.
128. 17O-NMR spectroscopy. Geochim. Cosmochim. Acta 1997, 61:4965-4973.
129. Phillips B.L., Tossell J.A., Casey W.H. Experimental and theoretical treatment of elementary ligand exchange reactions in aluminum complexes. Environ. Sci. Technol. 1998, 32:2865-2870.
130. Predota M., Cummings P.T., Wesolowski D.J. Electric double layer at the rutile (110) surface. 3. Inhomogeneous viscosity and diffusivity measurement by computer simulations. J. Phys. Chem. C 2007, 111:3071-3079.
131. Pyykkö P., Li J., Runeberg N. Quasirelativistic pseudopotential study of species isoelectronic to uranyl and the equatorial coordination of uranyl. J. Phys. Chem. 1994, 98:4809-4813.
132. Rotenberg B., Marry V., Vuilleumier R., Malikova N., Simon C., Turq P. Water and ions in clays: unraveling the interlayer/micropore exchange using molecular dynamics. Geochim. Cosmochim. Acta 2007, 71:5089-5101.
133. 2+ ion revisited: the importance of a proper treatment of electron correlation. Chem. Eur. J. 2007, 13:800-811.
134. 2(g), aqueous carbonate species, and carbonate minerals. J. Phys. Chem. A 2008, 113:542-555.
135. Ryckaert J.P., Ciccotti G., Berendsen H.J.C. Numerical-integration of cartesian equations of motion of a system with constraints - molecular-dynamics of n-alkanes. J. Comput. Phys. 1977, 23:327-341.
136. Ryss A.I., Radchenko I.V. An X-ray diffraction study of aqueous solutions of magnesium tetrafluoroborate. J. Struct. Chem. 1965, 6:422-423.
137. Sakuma H., Tsuchiya T., Kawamura K., Otsuki K. Local behavior of water molecules on brucite, talc, and halite surfaces: a molecular dynamics study. Mol. Simul. 2004, 30:861-871.
138. Sakuma H., Kawamura K. Structure and dynamics of water on muscovite mica surfaces. Geochim. Cosmochim. Acta 2009, 73:4100-4110.
139. 3+ aqueous solutions. J. Phys. C Solid State Phys. 1987, 20:5727-5747.
140. Schneppensieper T., Seibig S., Zahl A., Tregloan P., Van Eldik R. Influence of chelate effects on the water-exchange mechanism of polyaminecarboxylate complexes of iron(III). Inorg. Chem. 2001, 40:3670-3676.
141. 2+ in water: comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations. J. Chem. Phys. 2001, 115:10808-10813.
142. Sémon L., Boehme C., Billard I., Hennig C., Lützenkirchen K., Reich T., Roßberg A., Rossini I.W.G. Do perchlorate and triflate anions bind to the uranyl cation in an acidic aqueous medium? A combined EXAFS and quantum mechanical investigation. ChemPhysChem 2001, 2:591-598.
143. Seward T.M., Henderson C.M.B., Charnock J.M., Driesner T. An EXAFS study of solvation and ion pairing in aqueous strontium solutions to 300°C. Geochim. Cosmochim. Acta 1999, 63:2409-2418.
144. Smith W., and Forester T. R. (1996) DL_POLY is a package of molecular simulation routines. Copyright The Council for the Central Laboratory of the Research Councils, Daresbury Laboratory at Daresbury, Nr. Warrington.
145. Steele H.M., Wright K., Nygren M.A., Hillier I.H. Interaction of the (001) surface of muscovite with Cu(II), Zn(II), and Cd(II): a computer simulation study. Geochim. Cosmochim. Acta 2000, 64:257-262.
146. Stejskal E.O., Tanner J.E. Spin diffusion measurements: spin echoes in the presence of a time-dependent field gradient. J. Chem. Phys. 1965, 42:288-292.
147. Stubbs J.E., Veblen L.A., Elbert D.C., Zachara J.M., Davis J.A., Veblen D.R. Newly recognized hosts for uranium in the Hanford Site vadose zone. Geochim. Cosmochim. Acta 2009, 73:1563-1576.
148. Swarzenski P.W., Baskaran M. Uranium distribution in the coastal waters and pore waters of Tampa Bay, Florida. Mar. Chem. 2007, 104:43-57.
149. Szabó Z., Glaser J., Grenthe I. Kinetics of ligand exchange reactions for uranyl(2+) fluoride complexes in aqueous solution. Inorg. Chem. 1996, 35:2036-2044.
150. Thompson H.A., Brown G.E., Parks G.A. XAFS spectroscopic study of uranyl coordination in solids an aqueous solution. Am. Miner. 1997, 82:483-496.
151. 2 aqueous solutions. J. Chem. Theory Comput. 2008, 4:779-789.
152. Tongraar A., Rode B.M. Ab initio QM/MM dynamics of anion-water hydrogen bonds in aqueous solution. Chem. Phys. Lett. 2005, 403:319-341.
153. 0. Chem. Phys. Lett. 2002, 357:73-77.
154. 2-, as studied by quantum chemical methods. J. Am. Chem. Soc. 2001, 123:11999-12008.
155. Vanysek P. Ionic conductivity and diffusion at infinite dilution. CRC Handbook of Chemistry and Physics 2010, 76-78. Taylor and Francis Group, Boca Raton, FL, Section 5. 90th ed. D.R. Lide (Ed.).
156. Vásquez J., Boo C., Poblet J.M., de Pablo J., Bruno J. DFT studies of uranyl acetate, carbonate, and malonate, complexes in solution. Inorg. Chem. 2003, 42:6136-6141.
157. Wahlgren U., Moll H., Grenthe I., Schimmelpfennig B., Maron L., Vallet V., Gropen O. Structure of uranium(VI) in strong alkaline solutions. A combined theoretical and experimental investigation. J. Phys. Chem. A 1999, 103:8257-8264.
158. Wåhlin P., Danilo C., Vallet V., Réal F., Flament J.P., Wahlgren U. An investigation of the accuracy of different DFT functionals on the water exchange reaction in hydrated uranyl(VI) in the ground state and first excited state. J. Chem. Theory Comput. 2008, 4:569-577.
159. Wander M.C.F., Kerisit S., Rosso K.M., Schoonen M.A.A. Kinetics of triscarbonato uranyl reduction by aqueous ferrous iron: a theoretical study. J. Phys. Chem. A 2006, 110:9691-9701.
160. Wang J., Kalinichev A.G., Kirkpatrick R.J. Effects of substrate structure and composition on the structure dynamics, and energetics of water at mineral surfaces: a molecular dynamics modeling study. Geochim. Cosmochim. Acta 2006, 70:562-582.
161. Wang Z., Zachara J.M., Yantasee W., Gassman P.L., Liu C., Joly A.G. Cryogenic laser induced fluorescence characterization of U(VI) in Hanford vadose zone pore waters. Environ. Sci. Technol. 2004, 38:5591-5597.
162. Yeh I.C., Hummer G. System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions. J. Phys. Chem. A 2004, 108:15873-15879.
163. Zheng Y., Anderson R.F., Van Geen A., Fleisher M.Q. Remobilization of authigenic uranium in marine sediments by bioturbation. Geochim. Cosmochim. Acta 2002, 66:1759-1772.