Simulated the structural and dynamical properties of complex materials

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Computer simulations now play a central role in the study of complex materials, such as interfaces, nanostructures and proteins. However, many subfields of materials science remain out-of-reach of simulation, generally because they involve phenomena occurring on a wide range of spatial or time scale, or both. Over the last few years, I have developed, in collaboration with other researchers, new algorithms and software packages that will allow us to expand the applicability of simulations to some of these problems. In this proposal, I focus on two areas: (i) the simulation of activated processes associated with diffusion at interfaces and defect aggregation, using the recently proposed kinetic activation-relaxation technique (kinetic ART), an on-the-fly off-lattice self-learning kinetic Monte Carlo algorithm and (ii) the simulation of the protein aggregation process leading to the formation of toxic amyloid structures associated with degenerative diseases such as Alzheimer's.