A thermodynamic adsorption/entrapment model for selenium(IV) coprecipitation with calcite
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J. Gale | B. Winkler | D. Bosbach | V. Vinograd | H. Geckeis | J. Rothe | F. Heberling | R. Polly | S. Heck
[1] B. Schimmelpfennig,et al. Influence of hydrogen bonding on the structure of the (001) corundum-water interface. Density functional theory calculations and Monte Carlo simulations. , 2014, Langmuir : the ACS journal of surfaces and colloids.
[2] F. Brandt,et al. Solid–aqueous equilibrium in the BaSO4–RaSO4–H2O system: First-principles calculations and a thermodynamic assessment , 2013 .
[3] Julian D. Gale,et al. Is the Calcite–Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data , 2013 .
[4] François Renard,et al. Selenium incorporation into calcite and its effect on crystal growth: An atomic force microscopy study , 2013 .
[5] L. Pastero,et al. New Estimates of the Free Energy of Calcite/Water Interfaces for Evaluating the Equilibrium Shape and Nucleation Mechanisms , 2013 .
[6] P. Fenter,et al. Calcite (1 0 4)–water interface structure, revisited , 2012 .
[7] C. Walther,et al. The INE-Beamline for actinide science at ANKA. , 2012, The Review of scientific instruments.
[8] J. Gale,et al. Stable prenucleation mineral clusters are liquid-like ionic polymers , 2011, Nature communications.
[9] François Renard,et al. Nanostructured calcite precipitated under hydrothermal conditions in the presence of organic and inorganic selenium , 2011 .
[10] P. Eng,et al. Structure and reactivity of the calcite-water interface. , 2011, Journal of colloid and interface science.
[11] N. Kivel,et al. Preparation of radiochemically pure (79)Se and highly precise determination of its half-life. , 2010, Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine.
[12] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..
[13] A. Meleshyn,et al. Microhydration of the selenite dianion: a theoretical study of structures, hydration energies, and electronic stabilities of SeO(3)(2-)(H(2)O)(n) (n = 0-6, 9) clusters. , 2010, The journal of physical chemistry. A.
[14] Emilio Artacho,et al. Density, structure, and dynamics of water: the effect of van der Waals interactions. , 2010, The Journal of chemical physics.
[15] David Quigley,et al. Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution : a new model for the calcite-water interface , 2010 .
[16] L. Charlet,et al. Structural study of selenium(IV) substitutions in calcite , 2010 .
[17] A. Stack,et al. Growth Rate of Calcite Steps As a Function of Aqueous Calcium-to-Carbonate Ratio: Independent Attachment and Detachment of Calcium and Carbonate Ions , 2010 .
[18] A. Tkatchenko,et al. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. , 2009, Physical review letters.
[19] L. Charlet,et al. Selenium environmental cycling and bioavailability: a structural chemist point of view , 2009 .
[20] D. Bosbach,et al. Neptunium(V) coprecipitation with calcite. , 2008, Environmental science & technology.
[21] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[22] A. Rohl,et al. An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method , 2007 .
[23] M. Wildner,et al. Crystal structures of SrSeO 3 and CaSeO 3 and their respective relationships with molybdomenite- and monazite-type compounds – an example for stereochemical equivalence of E SeO 3 groups ( E = lone electron pair) with tetrahedral TO 4 groups , 2007 .
[24] A. Shtukenberg,et al. Crystallization kinetics in binary solid solution–aqueous solution systems , 2006, American Journal of Science.
[25] R. Reeder,et al. The long-term fate of Cu2+, Zn2+, and Pb2+ adsorption complexes at the calcite surface: An X-ray absorption spectroscopy study , 2006 .
[26] R. Reeder,et al. The influence of pH on the kinetics, reversibility and mechanisms of Pb(II) sorption at the calcite-water interface , 2005 .
[27] Zhigang Wu,et al. More accurate generalized gradient approximation for solids , 2005, cond-mat/0508004.
[28] M Newville,et al. ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. , 2005, Journal of synchrotron radiation.
[29] E. Watson,et al. A conceptual model for near-surface kinetic controls on the trace-element and stable isotope composition of abiogenic calcite crystals , 2004 .
[30] Julian D. Gale,et al. The General Utility Lattice Program (GULP) , 2003 .
[31] J. M. Astilleros,et al. Supersaturation functions in binary solid solution–aqueous solution systems , 2003 .
[32] F. J. Pearson,et al. Nagra/PSI Chemical Thermodynamic Data Base 01/01 , 2002 .
[33] Y. Kawazoe,et al. Prediction of the mixing enthalpy of alloys , 2002 .
[34] Yifeng Wang,et al. Prediction of trace metal partitioning between minerals and aqueous solutions: a linear free energy correlation approach , 2001 .
[35] G. Ionova,et al. Water characteristics depend on the ionic environment. Thermodynamics and modelisation of the aquo ions , 2001 .
[36] R. Reeder,et al. Uranyl Incorporation into Calcite and Aragonite: XAFS and Luminescence Studies , 2000 .
[37] D. Chateigner,et al. Sorption of metal ions on clay minerals. I. Polarized EXAFS evidence for the adsorption of Co on the edges of hectorite particles , 1999 .
[38] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[39] M. Bedzyk,et al. X-ray standing wave investigation of the surface structure of selenite anions adsorbed on calcite , 1997 .
[40] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[41] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[42] G. Kresse,et al. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .
[43] J. Pankow,et al. Solid solution partitioning of Sr2+, Ba2+, and Cd2+ to calcite , 1996 .
[44] Hafner,et al. Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.
[45] A. Mucci,et al. Partitioning of rare earth elements (REEs) between calcite and seawater solutions at 25°C and 1 atm, and high dissolved REE concentrations , 1995 .
[46] P. Blöchl. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[47] Hafner,et al. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.
[48] Hafner,et al. Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.
[49] D. L. Blanchard,et al. The interactions of Co, Mn and water with calcite surfaces , 1992 .
[50] M. Hochella,et al. Structure and bonding environments at the calcite surface as observed with X-ray photoelectron spectroscopy (XPS) and low energy electron diffraction (LEED) , 1991 .
[51] C. E. Cowan,et al. Solution ion effects on the surface exchange of selenite on calcite , 1990 .
[52] Takeshi Ogino,et al. The formation and transformation mechanism of calcium carbonate in water , 1987 .
[53] A. E. Nielsen,et al. Electrolyte crystal growth kinetics , 1984 .
[54] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[55] S. C. Lind,et al. Die fraktionierte Fällung von Barium- und Radiumchromaten , 1928 .
[56] M. Prieto. Thermodynamics of Solid Solution-Aqueous Solution Systems , 2009 .
[57] L. Öhman,et al. Chemical thermodynamics of selenium , 2005 .
[58] Xiangke Wang,et al. Sorption and desorption of radioselenium on calcareous soil and its solid components studied by batch and column experiments. , 2005, Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine.
[59] Pierre D. Glynn,et al. Solid-solution solubilities and thermodynamics: Sulfates, carbonates and halides , 2000 .
[60] S. Carroll,et al. Interactions of U(VI), Nd, and Th(IV) at the Calcite-Solution Interface , 1992 .
[61] Yizhak Marcus,et al. Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K , 1991 .
[62] R. Delaune,et al. Transformations of selenium as affected by sediment oxidation-reduction potential and pH. , 1990 .
[63] Universities of Leeds, Sheffield and York , 2022 .