A molecular dynamics study of water near silicate surfaces

Abstract

We have conducted a molecular dynamics simulation of water between uncharged silicate surfaces in order to understand, on a molecular basis, the structural and dynamical properties of vicinal water (i.e., the water between the surfaces). The results of our preliminary simulation indicate that the vicinal water differs substantially from pure bulk water in the transient orientation of molecular dipole moments and rate of relaxation of these moments. In contrast, no significant long-range differences between the radial distribution functions or hydrogen bonding patterns of vicinal and bulk water are evident.