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Quantum chemical modeling of uranyl adsorption on mineral surfaces
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Alena Kremleva
Published/Copyright:
November 23, 2010
Abstract
We overview quantum mechanical simulations that model the adsorption of actinide ions at solvated mineral surfaces. Pertinent examples illustrate the status of this emerging field of computational chemistry. In particular, we describe our own studies on uranyl adsorption on kaolinite. Already the few available results, from applications of density functional methods to cluster models or periodic slab models, show that such calculations are a useful complement to experimental investigations. Detailed information at the atomic level from accurate electronic structure calculations on well defined model systems helps to refine current interpretations of the chemical nature of uranyl adsorption species and to discover new features of these interface systems. Results from quantum mechanical simulations also provide a valuable reference for future experimental investigations.
Published Online: 2010-11-23
Published in Print: 2010-11
© by Oldenbourg Wissenschaftsverlag, Garching, Germany
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Articles in the same Issue
- Preface
- Solubility of tetravalent actinides in alkaline CaCl2 solutions and formation of Ca4[An(OH)8]4+ complexes: A study of Np(IV) and Pu(IV) under reducing conditions and the systematic trend in the An(IV) series
- Solubility of triuranyl diphosphate tetrahydrate (TDT) and Na autunite at 23 and 50 °C
- Effect of reduction on the stability of Pu(VI) hydrolysis species
- Retention and redox behaviour of uranium(VI) by siderite (FeCO3)
- Neptunium(V) complexation by natural pyoverdins and related model compounds
- Complexation of Nd(III) with tetraborate ion and its effect on actinide(III) solubility in WIPP brine
- Complexation of Tc(IV) with acetate at varying ionic strengths
- Uranyl photochemistry: decarboxylation of gluconic acid
- Influence of Boom Clay organic matter on the adsorption of Eu3+ by illite – geochemical modelling using the component additivity approach
- The role of green rust in the migration of radionuclides: An overview of processes that can control mobility of radioactive elements in the environment using as examples Np, Se and Cr
- A comparative batch sorption and time-resolved laser fluorescence spectroscopy study on the sorption of Eu(III) and Cm(III) on synthetic and natural kaolinite
- U(VI) sorption on granite: prediction and experiments
- Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (0001) surface
- Quantum chemical modeling of uranyl adsorption on mineral surfaces
- Interaction of PuO2 thin films with water
- Molecular interactions of plutonium(VI) with synthetic manganese-substituted goethite
- Chlorine speciation in nuclear graphite: consequences on temperature release and on leaching
- Chemical status of U(VI) in cemented waste forms under saline conditions
- Influence of iron redox transformations on plutonium sorption to sediments
- Modelling of a large-scale in-situ migration experiment with 14C-labelled natural organic matter in Boom Clay
- Sorption and diffusion of Eu in sedimentary rock in the presence of humic substance
- Diffusion and sorption of neptunium(V) in compacted montmorillonite: effects of carbonate and salinity
- Uranium(VI) diffusion in low-permeability subsurface materials
- Distribution of Cs and Am in the solution-bentonite colloids-granite ternary system: effect of addition order and sorption reversibility
- Mechanisms of plutonium sorption to mineral oxide surfaces: new insights with implications for colloid-enhanced migration
- Understanding uranium behaviour at the Askola uranium mineralization
Keywords for this article
Actinide adsorption;
Mineral surfaces;
Uranyl;
Density functional calculations
Articles in the same Issue
- Preface
- Solubility of tetravalent actinides in alkaline CaCl2 solutions and formation of Ca4[An(OH)8]4+ complexes: A study of Np(IV) and Pu(IV) under reducing conditions and the systematic trend in the An(IV) series
- Solubility of triuranyl diphosphate tetrahydrate (TDT) and Na autunite at 23 and 50 °C
- Effect of reduction on the stability of Pu(VI) hydrolysis species
- Retention and redox behaviour of uranium(VI) by siderite (FeCO3)
- Neptunium(V) complexation by natural pyoverdins and related model compounds
- Complexation of Nd(III) with tetraborate ion and its effect on actinide(III) solubility in WIPP brine
- Complexation of Tc(IV) with acetate at varying ionic strengths
- Uranyl photochemistry: decarboxylation of gluconic acid
- Influence of Boom Clay organic matter on the adsorption of Eu3+ by illite – geochemical modelling using the component additivity approach
- The role of green rust in the migration of radionuclides: An overview of processes that can control mobility of radioactive elements in the environment using as examples Np, Se and Cr
- A comparative batch sorption and time-resolved laser fluorescence spectroscopy study on the sorption of Eu(III) and Cm(III) on synthetic and natural kaolinite
- U(VI) sorption on granite: prediction and experiments
- Quantum chemical study of inner-sphere complexes of trivalent lanthanide and actinide ions on the corundum (0001) surface
- Quantum chemical modeling of uranyl adsorption on mineral surfaces
- Interaction of PuO2 thin films with water
- Molecular interactions of plutonium(VI) with synthetic manganese-substituted goethite
- Chlorine speciation in nuclear graphite: consequences on temperature release and on leaching
- Chemical status of U(VI) in cemented waste forms under saline conditions
- Influence of iron redox transformations on plutonium sorption to sediments
- Modelling of a large-scale in-situ migration experiment with 14C-labelled natural organic matter in Boom Clay
- Sorption and diffusion of Eu in sedimentary rock in the presence of humic substance
- Diffusion and sorption of neptunium(V) in compacted montmorillonite: effects of carbonate and salinity
- Uranium(VI) diffusion in low-permeability subsurface materials
- Distribution of Cs and Am in the solution-bentonite colloids-granite ternary system: effect of addition order and sorption reversibility
- Mechanisms of plutonium sorption to mineral oxide surfaces: new insights with implications for colloid-enhanced migration
- Understanding uranium behaviour at the Askola uranium mineralization
