(363c) Water Structure and Dynamics in Thin Films On Mineral Surfaces

Understanding water behavior near surfaces is of primary importance to several processes, including heterogeneous ice nucleation and water-mediated self-assembly processes. The structure and dynamics of water molecules in films on solid surfaces are strongly influenced by several factors including the structure of the surface, surface-water interaction energy, the thickness of the water film and temperature. This directly affects the phase transitions that can occur within the film. In our work we use molecular dynamics simulations to characterize the structure and dynamics properties of water molecules in thin films of water near kaolinite surfaces. We further investigate the effect of lattice spacing on water behavior by modifying the bond distances of the kaolinite surface. We find that the lattice spacing influences the overall arrangement of water molecules especially in single monolayer thick water films. Our work provides insights to understand the ice nucleating efficiency of mineral surfaces.