A4: Theory and simulation of nucleation and crystal growth

Principle Investigators:

Prof. Dr. P. Nielaba and Prof. Dr. Christine Peter

About project A4:

In this project, a multi-scale simulation approach to study nucleation and crystal growth will be developed, with particular emphasis on the microscopic principles and driving forces that govern the formation of anisotropic nanoparticles. We will focus on the development of scale-bridging techniques to overcome the inherent time- and length-scale problems and we will apply these methods to systems studied experimentally in the CRC. We will investigate the early stages of calcium phosphate and calcium carbonate mineralization. We will systematically connect several simulation levels, starting from an atomistic view on the formation of early mineral precursor forms in solution, via a particle-based coarse-grained model to a mesoscopic simulation level that will allow to investigate the effect of agents and of surface fields on nanoparticle growth.