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Actinide XAS 2014

20–22 May 2014
Schloss Böttstein
Europe/Zurich timezone
AnXAS 2014

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Session

Theoretical and Modeling Tools

22 May 2014, 10:20
Festsaal - Plenum (Schloss Böttstein)

Festsaal - Plenum

Schloss Böttstein

Schlossweg 20, 5315 Böttstein, Switzerland, http://www.schlossboettstein.ch

Conveners

Theoretical and Modeling Tools

  • Christophe DEN AUWER (University Nice Sophia Antipolis, Nice Chemistry Institute)

Presentation materials

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  1. 42. Coordination of actinyl ions to N-heterocyclic ligands: A joint theoretical and experimental study
    Dr Ping YANG (Pacific Northwest National Laboratory)
    22/05/2014, 10:20
    Theoretical and Modeling Tools
    Oral
    Nuclear energy represents a critical tool available to meet the demand of increasing energy supply while limiting green house gas emissions. To reduce the need for long-term nuclear waste storage, it is important to develop efficient strategies for selective separations. A better molecular-level understanding of the coordination modes and affinities of ligands with multiple binding sites to...
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  2. 52. Theoretical studies of orbital mixing in actinide-ligand bonds
    Dr Enrique Batista (Los Alamos National Laboratory)
    22/05/2014, 10:55
    Theoretical and Modeling Tools
    Oral
    For the past few years we have put a significant amount of effort into the development of reliable computational methodologies for quantifying the amount of covalent interactions in actinide-ligand bonds. These studies aided the interpretation of ligand core-level spectroscopy measurements by some members of the team and the two efforts together yielded solid evidence of covalent bonding and...
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  3. 54. Mechanism of Zn adsorption on montmorillonite inferred from atomistic simulations, P-EXAFS-spectroscopy and sorption experiments
    Sergey Churakov (Paul Scherrer Institut)
    22/05/2014, 11:30
    Theoretical and Modeling Tools
    Oral
    The uptake of heavy metals by clay minerals such as montmorillonite and illite is an important process controling the migration of contaminants in the geosphere. The 2-site protolysis non electrostatic surface complexation and cation exchange (2SPNE SC/CE) sorption model [1] has been used over the past decade or so to quantitatively describe sorption of metals with valences from II to VI on...
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  4. 29. Analysis of EXAFS spectra with the aid of neural networks: Aqueous U(VI) complexes with aliphatic (hydroxy-) carboxylic acides
    Dr André Rossberg (Forschungszentrum Dresden-Rossendorf, P.O. Box 510119, 01314, Dresden, Germany)
    22/05/2014, 11:55
    Theoretical and Modeling Tools
    Oral
    Sixty U LIII-edge EXAFS spectra from 13 structurally different aliphatic ((di-)hydroxy-) carboxylic acids (acetic, succinic, tartaric, lactic, 3-hydroxybutyric, citric, formic, malic, maleic, malonic, oxalic, propionic, and tricarballylic acid) were measured at different pH, uranium and ligand concentrations. Each of the ligands can form several metal complexes, which may coexist as mixtures...
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