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

doi:10.1021/jp504147s

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 journal › Article

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 ([(U^VIO₂)]²⁺, [(U^VIO₂)₂(μ²-O₂)]²⁺, [(U^VIO₂)₅(μ²-O₂)₅], and [(U^VIO₂)₂₀(μ²-O₂)₃₀]^20-) were studied in aqueous solution. The largest studied system is predicted to encapsulate an ice-like water cluster.

Original language	English (US)
Pages (from-to)	24730-24740
Number of pages	11
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	42
DOIs	https://doi.org/10.1021/jp504147s
State	Published - Oct 23 2014

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Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C. J., Spezia, R., & Gagliardi, L. (2014). Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications. Journal of Physical Chemistry C, 118(42), 24730-24740. https://doi.org/10.1021/jp504147s

Uranyl-peroxide nanocapsules in aqueous solution : Force field development and first applications. / Miró, Pere; Vlaisavljevich, Bess; Dzubak, Allison L.; Hu, Shuxian; Burns, Peter C.; Cramer, Christopher J.; Spezia, Riccardo; Gagliardi, Laura.

In: Journal of Physical Chemistry C, Vol. 118, No. 42, 23.10.2014, p. 24730-24740.

Research output: Contribution to journal › Article

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title = "Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications",

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 M{\o}ller-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)2(μ2-O2)]2+, [(UVIO2)5(μ2-O2)5], and [(UVIO2)20(μ2-O2)30]20-) were studied in aqueous solution. The largest studied system is predicted to encapsulate an ice-like water cluster.",

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AB - 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)2(μ2-O2)]2+, [(UVIO2)5(μ2-O2)5], and [(UVIO2)20(μ2-O2)30]20-) were studied in aqueous solution. The largest studied system is predicted to encapsulate an ice-like water cluster.

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