The organization of water at the interface with silica, alumina and boehmite oxides has been analyzed using Density Functional Theory-based molecular dynamics simulations (DFT-MD), as well as the associated vibrational signatures and their use in order to help interpret SFG experiments. We will in particular present a detailed analysis of the interfacial hydrogen bonding network at these interfaces and the consequences 1) on the chemical reactivity at the interface; this will be presented in particular at the boehmite/liquid water interface, where an increase proton transfer rate has been observed, and for acid dissociation at the quartz interface. 2) on the adsorption of electrolytes at these interfaces, 3) and on the adsorption of peptide molecules at the interface.  References : G. Murdachaew, M.P. Gaigeot, L. Halonen, R.B. Gerber, In Press, J. Phys. Chem. Letters, DOI : 10.1021/jz4017969M.-P. Gaigeot, M. Sprik, M. Sulpizi, J. Phys. : Condens. Matter, 24 :124106 (2012),M. Sulpizi, M.P. Gaigeot, M. Sprik, J. Chem. Theory. Comput.,8 :1037 (2012)A. Motta, M.P. Gaigeot, D. Costa, J. Phys. Chem. C., 116 :12514 (2012)A. Motta, M.P. Gaigeot, D. Costa, J. Phys. Chem. C., 116 :23418 (2012)

Structure, dynamics and vibrational signatures of water at oxide/water interfaces, including electrolytes, from DFT-MD simulations

247th National Meeting (2014)

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