Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications
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https://figshare.com/articles/dataset/Uranyl_Peroxide_Nanocapsules_in_Aqueous_Solution_Force_Field_Development_and_First_Applications/2241937
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资源简介：
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.
创建时间：
2016-02-16
