Molecular simulation of water adsorption on hydrophilic and hydrophobic surfaces of silicon: IR-spectral explorations

Molecular-dynamics simulations have been performed for full liquid water adsorbed onto two planar silicon surfaces, with varying hydrogen- and hydroxyl-termination (mimicking different extents of hydrophobicity hydrophophilicity). It was found that there water-density ‘ordering’ perpendicular to both surfaces – heavily dependent on the degree hydrophobicity. The position width three solvation layers closest depends, again, surface. IR spectra first monolayer indicate similarities more confined-water dynamical behaviour, but without becoming ice-like. Moving away from surface, behaviour converges water, albeit some intermediate characteristics; this seen hydro-phobic –philic surfaces.