I will present our latest results on the growth of uranyl peroxide nanoclusters. First I will report quantum chemical results on the dimerization reaction of uranyl peroxide in the presence of different counterions. In the second part, I will report on the development of a force field with which we have performed classical simulations of the growth of the nanoclusters. We have studied clusters up to U20. Preliminary results suggest that six waters are located in the U20 cavity, in an octahedral arrangement with another water under each pentagonal face.

Ab initio and classical simulations modeling of uranyl peroxide nanoclusters

246th National Meeting (2013)

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