title: Insights into uranyl chemistry from molecular dynamics simulations.
abstract: First-principles and purely classical molecular dynamics (MD) simulations for complexes of the uranyl ion (UO(2)(2+)) are reviewed. Validation of Car-Parrinello MD simulations for small uranyl complexes in aqueous solution is discussed. Special attention is called to the mechanism of ligand-exchange reactions at the uranyl centre and to effects of solvation and hydration on coordination and structural properties. Large-scale classical MD simulations are surveyed in the context of liquid-liquid extraction, with uranyl complexes ranging from simple hydrates to calixarenes, and nonaqueous phases from simple organic solvents and supercritical CO(2) to ionic liquids.
authors.affiliation: School of Chemistry, University of St. Andrews, North Haugh, St. Andrews, Fife KY16 9ST, UK. buehl@st-andrews.ac.uk
authors.forename: Michael
authors.initials: M
authors.lastname: Bühl
authors.forename: Georges
authors.initials: G
authors.lastname: Wipff