Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite

REFERENCES

• KellerEA. Environmental geology. Upper Saddle River, NJ, Prentice Hall; 2000.
   Google Scholar
• CrowleyKD, AhearneJF. Managing the environmental legacy of US nuclear-weapons production – although the waste from America's arms buildup will never be ‘cleaned up,’ human and environmental risks can be reduced and managed. Am Sci. 2002;90:514–523.
   Web of Science ®Google Scholar
• AbdelouasA. Uranium mill tailings: geochemistry, mineralogy, and environmental impact. Elements. 2006;2:335–341.
   Web of Science ®Google Scholar
• Arnold T, Zorn T, Zanker H, Bernhard G, Nitsche H.Sorption behavior of U(VI) on phyllite: experiments and modeling. J Contam Hydrol. 2001;47:219–231.
   PubMed Web of Science ®Google Scholar
• Lee SY, Baik MH, Lee YB.Adsorption of uranyl ions and microscale distribution on Fe-bearing mica. Appl Clay Sci. 2009;44:259–264.
   Web of Science ®Google Scholar
• Lee SY, Baik MH, Lee YJ.Adsorption of U(VI) ions on biotite from aqueous solutions. Appl Clay Sci. 2009;46:255–259.
   Web of Science ®Google Scholar
• ZoltaiT, StoutJH. Mineralogy concepts and principles. Minneapolis, MN, USA: Burgess Publishing Company; 1984.
   Google Scholar
• Catti M, Ferraris G, Hull S, Pavese A.Powder neutron-diffraction study of 2M1 muscovite at room pressure and at 2 GPa. Eur J Miner. 1994;6:171–178.
   Web of Science ®Google Scholar
• KuwaharaY. Muscovite surface structure imaged by fluid contact mode AFM. Phys Chem Miner. 1999;26:198–205.
   Web of Science ®Google Scholar
• Lee SS, Fenter P, Nagy KL, Sturchio NC.Monovalent ion adsorption at the muscovite (001)-solution interface: relationships among ion coverage and speciation, interfacial water structure, and substrate relaxation. Langmuir. 2012;28:8637–8650.
   PubMed Web of Science ®Google Scholar
• Moyes LN, Parkman RH, Charnock JM, Vaughan DJ, Livens FR, Hughes CR, Braithwaite A.Uranium uptake from aqueous solution by interaction with goethite, lepidocrocite, muscovite, and mackinawite: an X-ray absorption spectroscopy study. Environ Sci Technol. 2000;34:1062–1068.
   Web of Science ®Google Scholar
• Schlegel ML, Nagy KL, Fenter P, Cheng L, Sturchio NC, Jacobsen SD.Cation sorption on the muscovite (001) surface in chloride solutions using high-resolution X-ray reflectivity. Geochim Cosmochim Acta. 2006;70:3549–3565.
   Web of Science ®Google Scholar
• GreathouseJA, CyganRT. 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.
   PubMed Web of Science ®Google Scholar
• KerisitS, LiuC. Diffusion and adsorption of uranyl carbonate species in nanosized mineral fractures. Environ Sci Technol. 2012;46:1632–1640.
   PubMed Web of Science ®Google Scholar
• MalinJN, GeigerFM. Uranyl adsorption and speciation at the fused silica/water interface studied by resonantly enhanced second harmonic generation and the chi((3)) method. J Phys Chem A. 2010;114:1797–1805.
   PubMed Web of Science ®Google Scholar
• YangW, ZaouiA. Uranyl adsorption on (001) surfaces of kaolinite: a molecular dynamics study. Appl Clay Sci. 2013;80:98–106.
   Web of Science ®Google Scholar
• GreathouseJA, CyganRT. Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface. Phys Chem Chem Phys. 2005;7:3580–3586.
   PubMed Web of Science ®Google Scholar
• Gomez SAS, Jordan DS, Troiano JM, Geiger FM.Uranyl adsorption at the muscovite (mica)/water interface studied by second harmonic generation. Environ Sci Technol. 2012;46:11154–11161.
   PubMed Web of Science ®Google Scholar
• Malin JN, Holland JG, Saslow SA, Geiger FM.U(VI) adsorption and speciation at the acidic silica/water interface studied by resonant and nonresonant second harmonic generation. J Phys Chem C. 2011;115:13353–13360.
   Web of Science ®Google Scholar
• Arnold T, Utsunomiya S, Geipel G, Ewing RC, Baumann N, Brendler V.Adsorbed U(VI) surface species on muscovite identified by laser fluorescence spectroscopy and transmission electron microscopy. Environ Sci Technol. 2006;40:4646–4652.
   PubMed Web of Science ®Google Scholar
• LoewensteinW, LowensteinM. The distribution of aluminum in the tetrahedra of silicates and aluminates. Am Miner. 1954;39:92–96.
   Web of Science ®Google Scholar
• Teleman O, Jonsson B, Engstrom S.A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol Phys. 1987;60:193–203.
   Web of Science ®Google Scholar
• PlimptonS. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys. 1995;117:1–19.
   Web of Science ®Google Scholar
• YehIC, BerkowitzML. Ewald summation for systems with slab geometry. J Chem Phys. 1999;111:3155–3162.
   Web of Science ®Google Scholar
• Plimpton S, Pollock R, Stevens M.Particle-mesh Ewald and rRESPA for parallel molecular dynamics simulations. In: Proceedings Eighth SIAM Conference on Parallel Processing for Scientific Computing, Minneapolis, MN (March 1997). 8 p; 1997. Available from: http://lammps.sandia.gov/cite.html.
   Google Scholar
• Tuckerman ME, Martyna GJ, Berne BJ.Molecular dynamics algorithm for condensed systems with multiple time scales. J Chem Phys. 1990;93:1287–1291.
   Web of Science ®Google Scholar
• Cygan RT, Liang JJ, Kalinichev AG.Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J Phys Chem B. 2004;108:1255–1266.
   Web of Science ®Google Scholar
• GuilbaudP, WipffG. Force field representation of the UO22+ cation from free energy MD simulations in water. Tests on its 18-crown-6 and NO3-adducts, and on its calix[6]arene6- and CMPO complexes. J Mol Struct Theochem. 1996;336:55–63.
   Web of Science ®Google Scholar
• MeleshynA. Potential of mean force for K+ in thin water films on cleaved mica. Langmuir. 2010;26:13081–13085.
   PubMed Web of Science ®Google Scholar
• ParkSH, SpositoG. Structure of water adsorbed on a mica surface. Phys Rev Lett. 2002;89:085501-1–085501-3.
   Google Scholar
• SakumaH, KawamuraK. Structure and dynamics of water on muscovite mica surfaces. Geochim Cosmochim Acta. 2009;73:4100–4110.
   Web of Science ®Google Scholar
• SakumaH, KawamuraK. Structure and dynamics of water on Li+-, Na+-, K+-, Cs+-, H3O+-exchanged muscovite surfaces: a molecular dynamics study. Geochim Cosmochim Acta. 2011;75:63–81.
   Web of Science ®Google Scholar
• Wang JW, Kalinichev AG, Kirkpatrick RJ, Cygan RT.Structure, energetics, and dynamics of water adsorbed on the muscovite (0 0 1) surface: a molecular dynamics simulation. J Phys Chem B. 2005;109:15893–15905.
   PubMed Web of Science ®Google Scholar
• Odelius M, Bernasconi M, Parrinello M.Two dimensional ice adsorbed on mica surface. Phys Rev Lett. 1997;78:2855–2858.
   Web of Science ®Google Scholar
• Lee SS, Fenter P, Nagy KL, Sturchio NC.Monovalent ion adsorption at the muscovite (001)-solution interface: relationships among ion coverage and speciation, interfacial water structure, and substrate relaxation. Langmuir. 2012;28:8637–8650.
   PubMed Web of Science ®Google Scholar
• BoundsDG. A molecular dynamics study of the structure of water around the ions Li+, Na+, K+, Ca++, Ni++, and Cl− . Mol Phys. 1985;54:1335–1355.
   Web of Science ®Google Scholar
• Matsuoka O, Clementi E, Yoshimine M.CI study of water dimer potential surface. J Chem Phys. 1976;64:1351–1361.
   Web of Science ®Google Scholar
• Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML.Comparison of simple potential functions for simulating liquid water. J Chem Phys. 1983;79:835–926.
   Google Scholar
• Koneshan S, Rasaiah JC, Lynden-Bell RM, Lee SH.Solvent structure, dynamics, and ion mobility in aqueous solutions at 25°C. J Phys Chem B. 1998;102:4193–4204.
   Web of Science ®Google Scholar