Theory and simulation of nucleation and crystal growth (A04)

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This project utilizes a multi-scale simulation approach to study nucleation and crystal growth, with emphasis on the microscopic principles and driving forces that govern the formation of anisotropic nanoparticles. A focus is laid on scale-bridging techniques. Having overcome the typical methodological challenges of reduced resolution models and with models devised that reproduce experimentally observed non-classical mineralization intermediates such as prenucleation structures and amorphous intermediates, the approach will now be generalized for systems relevant to the CRC (Ca-smectite, polyethylene nanocrystals) This will focus in particular on investigating the effect of additives on nucleation and growth.