Towards Improved Zinc Corrosion Inhibitors -Understanding the Role of Silaneson ZnO-I Outline:
The aim is to produce coatings which prevent corrosion of zinc as zinc oxide forms as a thin film under atmospheric conditions.
The behaviour of three silanemolecules [1] on ZnOoxide surfaces has been studied. Amorphous Cell was used to create solvent-
silane cells which are placed on the oxide substrate.
[1] The silanesthiolpropyl trihydroxysilane (left, aminopropyl trihydroxysilane (center and octyltrihydroxy silane (right were studied as the degree of polarity on the tail varies and hence can be used to understand the role of the tail on the dominant configurations found on the surface. The simulations were run for 1 ns using
approximately ten different starting configurations with Discover using the COMPASS forcefield.
References
1. A. Kornherr, S. Hansal, W. E. G. Hansal, J. O. Besenhard, H. Kronberger, G. E. Nauer, and G. Zifferer;J. Chem. Phys. 119 (2003 9719-9728.
2. A. Kornherr, S.A. French, A.A. Sokol, C.R.A. Catlow, S. Hansal,W.E. G. Hansal, J.O.Besenhard, H. Kronberger, G.E. Nauer, and G. Zifferer; Chem. Phys. Lett. 393 (2004 107-111.
3. A. Kornherr, S. Hansal, W.E.G. Hansal, G.E. Nauer, and G. Zifferer; Macromol. Symp. 217 (2004 295-300.