On the hydration of ions
نویسندگان
چکیده
This report will concentrate on ions which are produced in nuclear power reactors and/or which are of special interest because of their small radius and/or their high charges, leading to hydrolysis. Mainly the results of Molecular Dynamics simulations will be discussed as they are able to provide a comprehensive and consistent description of the structural and dynamical properties of the water molecules in the hydration shells of the ions. Whenever reactions between the ions and the water molecules can occur, it will be necessary to employ ab initio simulations such as the Car-Parinello method. The difficulties connected with the investigation of uranium and plutonium ions with this method are discussed.
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