A molecular-dynamics simulation study of water on NaCl(100) using a polarizable water model

We carry out molecular-dynamics simulations of the water-NaCl(100) interface. The study includes the bulk interface at T = 298 K and thin physisorbed films for coverages ranging from 0 to 1.5 at T = 140 K. We use an efficient SPC/E based fluctuating charge water model to account for polarization effects. The water model is tested calculating cluster, gas, and liquid phase properties of neat water as well as structural and dynamic properties of solutions containing Na+-, Cl--, and Ca2+-ions. For the bulk water-NaCl(100) system we analyze the surface induced hydration shell structure as well as residence times and the dipole orientation autocorrelation near the surface. At the low temperature we calculate the coverage dependence of the isosteric heat of adsorption, which is compared to available experimental data, including the coverage dependence of the adsorbate structure and dynamics. We note that our simulations support the formation of the (1x1) superstructure seen in helium scattering experiments. (C) 1999 American Institute of Physics. [S0021-9606(99)70224-2].