Conveners
Theoretical and Modeling Tools
- Christophe DEN AUWER (University Nice Sophia Antipolis, Nice Chemistry Institute)
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...
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...
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...
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...
