title: Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments.
abstract: A wide range of uranyl-peroxide nanocapsules have been synthesized using very simple reactants in basic media; however, little is known about the process to form these species. We have performed a density functional theory study of the speciation of the uranyl ions under different experimental conditions and explored the formation of dimeric species via a ligand exchange mechanism. We shed some light onto the importance of the excess of peroxide and alkali counterions as a thermodynamic driving force towards the formation of larger uranyl-peroxide species.
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA. pere.ramirez@northwestern.edu.
authors.forename: Pere
authors.initials: P
authors.lastname: Miró
authors.affiliation: Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota, Minneapolis, Minnesota, USA.
authors.forename: Bess
authors.initials: B
authors.lastname: Vlaisavljevich
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain.
authors.forename: Adria
authors.initials: A
authors.lastname: Gil
authors.affiliation: Department of Civil Engineering and Geological Sciences, University of Notre Dame, South Bend, Indiana, USA.
authors.forename: Peter C
authors.initials: PC
authors.lastname: Burns
authors.affiliation: Materials Science of Actinides, Department of Chemistry, Oregon State University, Corvallis, Oregon, USA.
authors.forename: May
authors.initials: M
authors.lastname: Nyman
authors.affiliation: Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Tarragona, Spain.|Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Campus Sescelades, Tarragona, Spain.
authors.forename: Carles
authors.initials: C
authors.lastname: Bo
keywords: counterions; density functional theory; nanocapsules; peroxides; uranyl