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Citation link: http://nbn-resolving.de/urn:nbn:de:gbv:46-00104076-17
00104076-1.pdf
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Molecular Dynamics Simulations of ZnO: A step by step approach towards a detailed understanding of the complex soid/ liquid/ bio interface


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Other Titles: Molekular dynamische Simulationen von ZnO: Eine schrittweise Annäherung an ein detailliertes Verständnis der komplexen fest/flüssig/bio Grenzfläche
Authors: große Holthaus, Svea 
Supervisor: Frauenheim, Thomas
1. Expert: Frauenheim, Thomas
2. Expert: Colombi Ciacchi, Lucio
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.
Keywords: Zincoxide, DFT, DFTB, ReaxFF, forcefield, water adsorption
Issue Date: 20-Jun-2014
Type: Dissertation
URN: urn:nbn:de:gbv:46-00104076-17
Institution: Universität Bremen 
Faculty: FB1 Physik/Elektrotechnik 
Appears in Collections:Dissertationen

  

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