Multiscale atomistic simulation for dry and wet systems

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• Dr Gabor Csanyi, Department of Engineering, University of Cambridge
• Wednesday 31 October 2007, 14:00-15:00
• Oatley Meeting Room, Department of Engineering.

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In this talk, I’ll describe simulation conditions in materials for which 1) a multiscale description is necessary 2) the smallest scale requires accurate atomstic treatment in order to make contact with experimental observations My two examples will be brittle fracture and water. For the former, I’ll show how the phenomenology of the crack surface can only be understood after the details of the individual bond-breaking events are uncovered. For the latter, I’ll show how the same techniques can be applied to create the first ever reasonable multiscale atomistic model, which opens up the future possibility to systematically study first solvation problems and then eventually protein catalysis and nucleic acid reactions.

This talk is part of the Micromechanics Seminar Series series.

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