(160b) Modeling Solution Crystallization - Small Steps and Big Leaps towards An Improved Understanding

Molecular modeling of crystal growth from solution consists of the smallest steps of electron orbital (re)arrangement when molecules are incorporated into the crystal structure up to the largest steps of crystal cluster collisions leading to agglomeration effects. An effective bridging of these very different time and length scales needs to be done in an intelligent and thoughtful way so as to conserve the important aspects but to reduce the computational demands to manageable tasks. Several aspects during this process will be touched upon in the given presentation. An example of a model crystal material grown in solution will be shown. The basic molecular modeling steps from the interaction between the basic buildings blocks of the material to the Brownian diffusion behavior of larger cluster will be shown and compared to some enlightening experimental results. Monte Carlo and Molecular Dynamics simulations show the potential to obtain a qualitative picture of important macroscopic process conditions needed to influence and control the crystal properties like size and shape.