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Institute of Energy and Climate Research

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Atomistic Modelling

Towards a virtual laboratory for simulations of materials important for nuclear waste management (solids & solid solutions).

Safe Management of radioactive waste is a challenging process that involves in-depth characterization of different radionuclide-bearing materials on the atomic scale. Understanding of the atomic-scale processes that govern the interaction of radionuclides with different materials is still limited. This is in large part caused by the limitations of the experimental techniques that are restricted to the specific laboratory conditions. Experiments on active samples are in general also problematic. On the other hand, the continuous improvement of computers performance allows for simulations of even complex materials using first principles (ab initio) methods. Such studies provide valuable information on the chemical and physical properties of radionuclide-bearing materials, which is often difficult to obtain by experimental techniques. The aim of our atomistic modeling studies is to use the powerful supercomputing resources located at Forschungszentum Jülich and allied institutions to perform virtual experiments that reveal crucial information on the atomic-scale mechanisms that govern the interactions of radionuclides with various materials, including these constituting the storage and disposal environments.

In order to perform meaningful research we develop computational methodologies that allow for reliable and feasible simulations of nuclear materials. These computational techniques are used for derivation of various structural, thermochemical and thermodynamic parameters of waste forms and secondary phases as well as for simulations of radiation damage and defects formation processes, to name but a few. Our ultimate goal is to complement the ongoing experimental work to obtain more complete understanding of radionuclide-bearing materials. The long-term goal of such a joint modeling and experimental studies aims at providing solid scientific basis for safe management of nuclear waste.

Additional Information


Dr. Piotr Kowalski

Tel.: +49 2461 61-9356
Fax: +49 2461 61-2450