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Ab Initio Molecular Dynamics Study of Plutonium (IV) Solvation

Published online by Cambridge University Press:  28 March 2012

Ian Kirker  and
Nikolas Kaltsoyannis
Ian Kirker
Affiliation:
UCL Chemistry Department, Christopher Ingold Laboratories, 20 Gordon Street, London, UK WC1H 0AJ
Nikolas Kaltsoyannis
Affiliation:
UCL Chemistry Department, Christopher Ingold Laboratories, 20 Gordon Street, London, UK WC1H 0AJ
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Abstract

Gas phase-optimized structures are used to assemble an ab initio molecular dynamics simulation of plutonium (IV) solvated in water. Hydrolysis is observed, and results are compared to experimental EXAFS data.

While simulation time is insufficient to be conclusive, evidence suggests that the 7-coordinate singly-hydrolysed complex, [Pu (OH) (OH2)6]3+, is most stable in our simulated environment. Energetic differences between the gas-phase optimised structure and the prevalent dynamic simulation structure are shown to be relatively small.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1475: Symposium NW – Scientific Basis for Nuclear Waste Management XXXV , 2012 , imrc11-1475-nw35-o72
Copyright
Copyright © Materials Research Society 2012

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References

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