Molecular Dynamics Simulations of ZnO: A step by step approach towards a detailed understanding of the complex soid/ liquid/ bio interface

Abstract

This thesis was set out to theoretically investigate the complex ZnO/water/bio interface. In this work I have presented results using a step-by-step approach, comprising different model systems, which aimed to depict various aspects of this complex surface, starting from the primitive cell of bulk ZnO, going to a slab model including a surface charge in contact with a pentapeptide. One of the main focus points in all the different model systems was thereby the interaction between the inorganic surface and water and how a water environment changes the adsorption characteristics of approaching molecules. This is an aspect that has until today only been considered by a few theoretical studies focusing on ZnO. Nevertheless the results presented in this work prove that its influence is of tremendous importance for many systems.