German Title: Computersimulationen des Verhaltens von Wasser an organischen Oberflächen und der dazugehörigen Hydratationskräfte

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Abstract

Hydration forces between organic solid surfaces were investigated by grand canonical Monte Carlo simulations. Our interests are forcued on the hydration forces at separation enough large for the water layering to decay. My work is devided into two parts. First, in order to investigate what kind of factors governs the sign and magnitude of hydration force, we model strucureless walls. We found that hydration force is determined not only the strength of surface-water interection, but also orienting effect of water. In the second part, we simulated the interface of water and oligo(ethylene glycol) terminated alkanethiol SAMs. We found that hydration force is not responsible for the resistance of surfaces to protein adsorption. Hydroxyl ions are responsible for long-ranged repulsion between proteins and the surface.

Translation of abstract (German)

Hydratationskräfte zwischen organischen Festkörperoberflächen wurden mit Hilfe der Grand Canonical Monte Carlo Simulation berechnet.