Computer Design of Materials: PUBLICATIONS

Various mechanisms of glassy transformations involving computational annealing wre investigated by Molecular Dynamics simulations. LArge clusters of silicon dioxide ranging from sub to nonometer size regime were considered. Silica is both a prototype ceramics and glassy material. Silica particles are fabricated in flow and flame reactors to design novel granular materials which depend strongly on the heating and cooling processes. During these processes, extensive thermally driven relaxation in the growing clusters allow for configurational changes from a liquid-like cluster to a glassy cluster. Crystal-like structures were investigated as well. Cooling rates comparable to experimental rates were achieved in these simulations. We find that the glass transition temperature decreases with decreasing cluster size. Calculations were performed by implementing a massively parallel particle decomposition schema of MD with an excellent speedup and a significant decrease of complexity.