Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications

Pere Miró, Bess Vlaisavljevich, Allison L. Dzubak, Shuxian Hu, Peter C. Burns, Christopher J. Cramer, Riccardo Spezia, Laura Gagliardi

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

The self-assembly of uranyl-peroxide nanocapsules in aqueous solution is unique in uranium chemistry and has potential applications in the fabrication and reprocessing of actinide-based materials. We present the first study of these species in aqueous solution by means of classical molecular dynamics simulations. To this end, we parametrized a uranyl-peroxide force field from interaction energies computed with second order Møller-Plesset perturbation theory and fit to a Born-Huggins-Mayer potential. Bonded parameters were fit from density functional theory calculations. The solvent and counterion structures surrounding four different systems ([(UVIO2)]2+, [(UVIO2)22-O2)]2+, [(UVIO2)52-O2)5], and [(UVIO2)202-O2)30]20-) were studied in aqueous solution. The largest studied system is predicted to encapsulate an ice-like water cluster.

Original languageEnglish (US)
Pages (from-to)24730-24740
Number of pages11
JournalJournal of Physical Chemistry C
Volume118
Issue number42
DOIs
StatePublished - Oct 23 2014

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