Regensburg 2010 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 12: Oxides and insulators: Adsorption

O 12.3: Vortrag

Montag, 22. März 2010, 15:30–15:45, H33

A Classical Potential to Model Protein Adsorption on the Natively Oxidised Titanium Surface — •Julian Schneider and Lucio Colombi Ciacchi — Hybrid Materials Interfaces Group, BCCMS, Universität Bremen, 28359 Bremen

In order to investigate the surface properties of metals in a realistic fashion it is crucial to take into account the thin oxide layer that forms spontaneously when the surface is exposed to an oxidising environment. Starting from reference oxide layer structures obtained in extensive first-principles molecular dynamics simulations, we have developed a novel classical potential which is able to reproduce the topological binding features of the amorphous oxide network on Ti as well as the interfacial behaviour of the TiOx/water interface. The analytic form of the potential has been chosen so that it can be easily combined with well-established biomolecular force fields. This allowed us to perform classical simulations of small organic molecules on the oxide surface and compare the results with those of density functional theory calculations. Ongoing work is focusing on the application of our force field to simulate the adsorption of amino acids, small peptides and larger protein fragments on oxidised Ti surfaces.