The presentation will review our recent theoretical works by Ab Initio Molecular Dynamics simulations on the characterization of air/liquid water, air/liquid water/electrolytes and charged mineral/liquid water interfaces, making the link between structure and non-linear SFG (Sum Frequency Generation) spectroscopy, but also making the link with the prebiotic chemistry of amino acids condensing into peptides at these interfaces. The unraveling of a 2D-network of water at the interface with the air will be shown, and its consequence for prebiotic chemistry will be presented. The structural organization of water at silica/water interfaces (i.e. crystalline and amorphous) will be shown here, and especially the specificities arising at amorphous surfaces. Again the link to prebiotic chemistry will be made. In all these works, there is a link made with SFG vibrational spectroscopy at interfaces, and we will show our latest developments at unraveling the essential elements of water layering at interfaces, i.e. BIL (Binding Interfacial Layer) and DL (Diffuse Layer), chi2 and chi3 contributions to the SFG signal, deconvolution schemes for a non ambiguous interpretation of SFG signatures.   <br/>

Air/water and silica/water interfaces characterized by Ab Initio Molecular Dynamics

255th National Meeting (2018)

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