PhD scholarship in Computational analysis

The Materials Research Division at Risø National Laboratory for Sustainable Energy, DTU, is seeking candidates for a PhD scholarship on computational materials physics in the Energy Storage and Conversion group. The project is part of the European Graduate School for Sustainable Energy Technology, which is a joined initiative between the Technical University of Denmark (DTU), Eindhoven (TU/e) and Munich (TUM).

The project
This project is focused on sustainable energy storage using carbon-neutral energy carriers, e.g. hydrogen and ammonia, stored in solid materials. Such high energy density materials often react strongly with water, making them dangerous to use or at least reducing the reversible capacity.

Molecularly bonded crystals for storage of hydrogen and ammonia, e.g. metal ammines like Mg(NH3)6Cl2, can display high energy capacity combined with fast kinetics. Metal salts often bind ammonia and water molecules in the same structure and the competitive exchange and diffusion processes are thus very important, since water molecules may both inhibit the capacity and be used as a method for non-thermal release of ammonia.
Furthermore, the influence of water overlayers and aqueous electrolytes is expected to have a significant effect on the stability, surface and desorption properties of these and other hydrogen storage materials, e.g. for use in metal hydride batteries. The proposed theoretical project relies on combining a density functional theory description of the storage materials and water with path techniques to determine activation barriers, diffusion and desorption rates.

Qualifications
Candidates should hold or soon complete a Masters degree in physics, chemistry, materials science or a similar field. The successful candidate has good communication skills in English, both written and spoken, and is able to work independently and take responsibility for progress and quality of projects. We favor candidates with experience in computational/theoretical physics, chemistry and related areas.

Terms of employment
Terms of employment will be in accordance with those of the scientific staff of universities. Employment is expected to start around 1 September 2009. The PhD position is limited to three years. The employment will take place at Risø National Laboratory for Sustainable Energy in Roskilde.

The scholarships for the PhD degree are subject to academic approval, and the candidates will be enrolled in one of the general degree programmes of DTU. Information about the general requirements for enrolment and the general planning of the scholarship studies is included in the general rules of DTU, which may be obtained by application to the PhD programme office at tel: +45 45 25 11 76 or +45 45 25 11 77.

Application
We must have your online application by 22 July 2009. Please open the link "apply online" and fill in the application form and attach your application, CV and other relevant documents.

Further information
If you need further information concerning this position, please contact senior scientist Tejs Vegge, +45 4677 5818, teve@risoe.dtu.dk

Online Application:

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