Hydrolysis of the amorphous silica surface. I. Structure and dynamics of the dry surface

Amorphous SiO2 surfaces are generated from bulk-liquid configurations using simulations employing a polarizable-ion model. The surfaces are characterized in terms of the ion environments as a function of depth into the surface. Comparison is made to previous simulation studies and subtle differences are highlighted and attributed to differences in the potential models. The connectivity of the surface sites is established with a view to investigating the hydrolysis of this surface. Dynamical properties are calculated using a simple projected velocity time correlation function and normal mode analysis and compared to the simulated bulk and experimental bulk and surface spectra. (C) 2000 American Institute of Physics. [S0021-9606(00)70644-1].