Quantum-mechanical methods for quantifying incorporation of contaminants in proximal minerals

Minerals

Volumn 4, Issue 3, 2014, Pages 690-715

  Shuller Nickles, Lindsay C ^a   Bender, Will M ^b   Walker, Sarah M ^b   Becker, Udo ^b  

^a Clemson University   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

Incorporation; Quantum mechanical calculations; Radionuclide

Indexed keywords

EID: 84937577154     PISSN: None     EISSN: 2075163X     Source Type: Journal    
DOI: 10.3390/min4030690     Document Type: Article

References (67)

1. Shuller, L.C.; Ewing, R.C.; Becker, U. Quantum-mechanical evaluation of Np-incorporation into studtite. Am. Mineral. 2010, 95, 1151-1160.
2. Shuller, L.C.; Ewing, R.C.; Becker, U. Np-incorporation into uranyl phases: A quantum-mechanical evaluation. J. Nucl. Mater. 2013, 434, 440-450.
3. Rak, Z.; Ewing, R.C.; Becker, U. Electronic structure and thermodynamic stability of uranium-doped yttrium iron garnet. J. Phys. Condens. Matter 2013, 25, doi:10.1088/0953-8984/25/49/495502.
4. Rak, Z.; Ewing, R.C.; Becker, U. Ferric garnet matrices for immobilization of actinides. J. Nucl. Mater. 2013, 436, 1-7.
5. Rak, Z.; Ewing, R.C.; Becker, U. Role of iron in the incorporation of uranium in ferric garnet matrices. Phys. Rev. B 2011, 84, doi:10.1103/PhysRevB.84.155128.
6. Rak, Z.; Ewing, R.C.; Becker, U. First-principles investigation of Ca3(Ti, Zr, Hf, Sn)2Fe2SiO12 garnet structure for incorporation of actinides. Phys. Rev. B 2011, 83, doi:10.1103/PhysRevB.83.155123.
7. Walker, S.M.; Becker, U. First-principles insights into uranyl(VI) and neptunyl(V) incorporation in carbonate and sulfate minerals. In prepration.
8. Skomurski, F.N.; Rosso, K.M.; Krupka, K.M.; McGrail, B.P. Technetium incorporation into hematite (α-Fe2O3). Environ. Sci. Technol. 2010, 44, 5855-5861.
9. Kerisit, S.; Felmy, A.R.; Ilton, E.S. Atomistic simulations of uranium incorporation into iron (hydr)oxides. Environ. Sci. Technol. 2011, 45, 2770-2776.
10. Nico, P.S.; Stewart, B.D.; Fendorf, S. Incorporation of oxidized uranium into Fe (hydr)oxides during Fe(II) catalyzed remineralization. Environ. Sci. Technol. 2009, 43, 7391-7396.
11. Rosso, K.M.; Rustad, J.R.; Bylaska, E.J. The Cs/K exchange in muscovite interlayers: An ab initio treatment. Clays Clay Miner. 2001, 49, 500-513.
12. Kuo, E.Y.; Qin, M.J.; Thorogood, G.J.; Whittle, K.R.; Lumpkin, G.R.; Middleburgh, S.C. Technetium and ruthenium incorporation into rutile TiO2. J. Nucl. Mater. 2013, 441, 380-389.
13. Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
14. Winkler, B. An introduction to "Computational Crystallography". Z. Krist. 1999, 214, 506-527.
15. Shuller, L.C.; Ewing, R.C.; Becker, U. Thermodynamic properties of Th. U1-. O2 (0 < . < 1) based on quantum-mechanical calculations and Monte-Carlo simulations. J. Nucl. Mater. 2011, 412, 13-21.
16. Diener, A.; Neumann, T. Synthesis and incorporation of selenide in pyrite and mackinawite. Radiochim. Acta 2011, 99, 791-798.
17. Ferriss, E.D.A.; Essene, E.J.; Becker, U. Computational study of the effect of pressure on the Ti-in-zircon geothermometer. Eur. J. Mineral. 2008, 20, 745-755.
18. Carpenter, M.A.; McConnell, J.D.C.; Navrotsky, A. Enthalpies of ordering in the plagioclase feldspar solid-solution. Geochim. Cosmochim. Acta 1985, 49, 947-966.
19. Vinograd, V.L.; Putnis, A.; Kroll, H. Structural discontinuities in plagioclase and constraints on mixing properties of the low series: A computational study. Mineral. Mag. 2001, 65, 1-31.
20. Li, P.; Chen, I.W.; Pennerhahn, J.E. Effect of dopants on zirconia stabilization-An X-ray-absorption study: I, Trivalent dopants. J. Am. Ceram. Soc. 1994, 77, 118-128.
21. Kelly, S.D.; Newville, M.G.; Cheng, L.; Kemner, K.M.; Sutton, S.R.; Fenter, P.; Sturchio, N.C.; Spotl, C. Uranyl incorporation in natural calcite. Environ. Sci. Technol. 2003, 37, 1284-1287.
22. Pingitore, N.E.; Lytle, F.W.; Davies, B.M.; Eastman, M.P.; Eller, P.G.; Larson, E.M. Mode of incorporation of Sr2+ in calcite-Determination by X-ray absorption spectroscopy. Geochim. Cosmochim. Acta 1992, 56, 1531-1538.
23. Demichelis, R.; Raiteri, P.; Gale, J.D.; Dovesi, R. Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate. J. Phys. Chem. C 2013, 117, 17814-17823.
24. Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 1999, 110, 6158-6170.
25. Becke, A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
26. Lee, C.T.; Yang, W.T.; Parr, R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37, 785-789.
27. Grimme, S. Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 2004, 25, 1463-1473.
28. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27, 1787-1799.
29. Tsuchiya, T.; Wang, X.L. Ab initio investigation on the high-temperature thermodynamic properties of Fe3+-bearing MgSiO3 perovskite. J. Geophys. Res. Solid Earth 2013, 118, 83-91.
30. Cococcioni, M.; de Gironcoli, S. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method. Phys. Rev. B 2005, 71, doi:10.1103/PhysRevB.71.035105.
31. Alfe, D. PHON: A program to calculate phonons using the small displacement method. Comput. Phys. Commun. 2009, 180, 2622-2633.
32. Delley, B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92, 508-517.
33. Delley, B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 2000, 113, 7756-7764.
34. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186.
35. Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50.
36. Kresse, G.; Hafner, J. Ab inito molecular-dynamics for liquid-metals. Phys. Rev. B 1993, 47, 558-561.
37. Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium. Phys. Rev. B 1994, 49, 14251-14269.
38. Carter, M.L.; Stewart, M.W.A.; Vance, E.R.; Begg, B.D.; Moricca, S.; Tripp, J. HIPed Tailored Cermaic Waste Forms for the Immobilization of Cs, Sr and Tc. In Global 2007: Advanced Nuclear Fuel Cycles and Systems; American Nuclear Society: Boise, ID, USA, 2007; pp. 1022-1028.
39. Rodriguez, E.E.; Poineau, F.; Llobet, A.; Sattelberger, A.P.; Bhattacharjee, J.; Waghmare, U.V.; Hartmann, T.; Cheetham, A.K. Structural studies of TcO2 by neutron powder diffraction and first-principles calculations. J. Am. Chem. Soc. 2007, 129, 10244-10248.
40. Bolzan, A.A.; Fong, C.; Kennedy, B.J.; Howard, C.J. Structural studies of rutile-type metal dioxides. Acta Crystallogr. Sect. B 1997, 53, 373-380.
41. Dovesi, R.; Saunders, V.R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C.M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N.M.; Bush, I.J.; et al. CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009.
42. Segall, M.D.; Lindman, P.J.K.; Probert, M.J.; Pickard, C.J.; Hasnip, P.J.; Clark, S.J.; Payne, M.C. First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys. 2002, 14, 2717-2744.
43. Klamt, A.; Schuurmann, G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2, 799-805.
44. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V.R.; Zicovich-Wilson, C.M. CRYSTAL: A computational tool for the ab initio study of the electronic properties of crystals. Z. Krist. 2005, 220, 571-573.
45. Gutowski, K.E.; Dixon, D.A. Predicting the energy of the water exchange reaction and free energy of solvation for the uranyl ion in aqueous solution. J. Phys. Chem. A 2006, 110, 8840-8856.
46. Burns, P.C.; Klingensmith, A.L. Uranium mineralogy and neptunium mobility. Elements 2006, 2, 351-356.
47. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41, 7892-7895.
48. Reeder, R.J.; Elzinga, E.J.; Tait, C.D.; Rector, K.D.; Donohoe, R.J.; Morris, D.E. Site-specific incorporation of uranyl carbonate species at the calcite surface. Geochim. Cosmochim. Acta 2004, 68, 4799-4808.
49. Dodge, C.J.; Francis, A.J.; Gillow, J.B.; Halada, G.P.; Eng, C.; Clayton, C.R. Association of uranium with iron oxides typically formed on corroding steel surfaces. Environ. Sci. Technol. 2002, 36, 3504-3511.
50. Scott, T.B.; Allen, G.C.; Heard, P.J.; Randell, M.G. Reduction of U(VI) to U(IV) on the surface of magnetite. Geochim. Cosmochim. Acta 2005, 69, 5639-5646.
51. Hood, D.; Wen, Y.; Shuller-Nickels, L. Redox behavior of uranium incorporated into hematite. Mineral. Mag. 2013, 77, doi:10.1180/minmag.2013.077.5.8.
52. Bengtson, A.; Morgan, D.; Becker, U. Spin state of iron in Fe3O4 magnetite and . -Fe3O4. Phys. Rev. B 2013, 87, doi:10.1103/PhysRevB.87.155141.
53. Camaioni, D.M.; Schwerdtfeger, C.A. Comment on Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+. J. Phys. Chem. A 2005, 109, 10795-10797.
54. Clark, A.E.; Samuels, A.; Wisuri, K.; Landstrom, S.; Saul, T. Thermodynamic and spectroscopic assignment of the aqueous solvation environments of tri- and hexavalent U, Np, and Pu using large hydrated clusters calculated by density functional theory. Inorg. Chem. 2014, submitted for publication.
55. Ferriss, E.D.A.; Ewing, R.C.; Becker, U. Simulation of thermodynamic mixing properties of actinide-containing zircon solid solutions. Am. Mineral. 2010, 95, 229-241.
56. Duff, M.C.; Coughlin, J.U.; Hunter, D.B. Uranium co-precipitation with iron oxide minerals. Geochim. Cosmochim. Acta 2002, 66, 3533-3547.
57. Heyd, J.; Scuseria, G.E. Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened coulomb hybrid functional. J. Chem. Phys. 2004, 121, 1187-1192.
58. Remsungnen, T.; Rode, B.M. QM/MM molecular dynamics simulation of the structure of hydrated Fe(II) and Fe(III) ions. J. Phys. Chem. A 2003, 107, 2324-2328.
59. Remsungnen, T.; Rode, B.M. Molecular dynamics simulation of the hydration of transition metal ions: The role of non-additive effects in the hydration shells of Fe2+ and Fe3+ ions. Chem. Phys. Lett. 2004, 385, 491-497.
60. Remsungnen, T.; Rode, B.M. Dynamical properties of the water molecules in the hydration shells of Fe(II) and Fe(III) ions: Ab initio QM/MM molecular dynamics simulations. Chem. Phys. Lett. 2003, 367, 586-592.
61. Cances, E.; Mennucci, B.; Tomasi, J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 1997, 107, 3032-3041.
62. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. 2003, 24, 669-681.
63. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J. Chem. Phys. 2002, 117, 43-54.
64. Mennucci, B.; Tomasi, J. Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 1997, 106, 5151-5158.
65. Marcus, Y. A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes. Biophys. Chem. 1994, 51, 111-127.
66. Gibson, J.K.; Haire, R.G.; Santos, M.; Marcalo, J.; de Matos, A.P. Oxidation studies of dipositive actinide ions, An2+ (An = Th, U, Np, Pu, Am) in the gas phase: Synthesis and characterization of the isolated uranyl, neptunyl, and plutonyl ions UO22+(g), NpO22+(g), and PuO22+(g). J. Phys. Chem. A 2005, 109, 2768-2781.
67. Marcus, Y. Ion Solvation; Wiley: New York, NY, USA, 1985.