Ab Initio Molecular Dynamics Study of Plutonium (IV) Solvation

ABSTRACTGas 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.