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Computer simulation of water near model organic surfaces : interfacial behavior and hydration forces

Hayashi, Tomohiro

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

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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.

Item Type: Dissertation
Supervisor: Grunze, Prof. Dr. Michael
Date of thesis defense: 26 May 2003
Date Deposited: 05 Jun 2003 11:19
Date: 2003
Faculties / Institutes: Fakultät für Chemie und Geowissenschaften > Institute of Physical Chemistry
Subjects: 540 Chemistry and allied sciences
Controlled Keywords: Hydratation, Hydratationswärme, Computersimulation, Markov-Ketten-Monte-Carlo-Verfahren, Monte Carlo, Oberflächenspektroskopie, Oberflächenstruk
Uncontrolled Keywords: Proteinresistenzcomputer simulation , Water , Monte Carlo , hydration force , biomaterial
Additional Information: Teile in: Phys. Chem. Chem. Phys. 3 (2001) 1598, J. Chem. Phys. 117 (2002) 6271, J. Phys. Chem. B (2002) 12274, Langmuir 19 (2003) 2284
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