Confined water, as well as water in contact with a solid surface may have properties substantially different from those of the bulk, strongly modulated by the surface charges and surface hydrophobicity/hydrophilicity. Both structural and dynamical properties can be strongly affected.  As an example, I will discuss the structural and dynamical properties of water at the interface with calcium/fluorite over a wide range of pH conditions using Density functional theory (DFT) -based molecular dynamics simulations as well as force field simulations. In the case of low pH, the presence of localized charges on the surface gives rise to a well-ordered water layer, where vibrational energy relaxation can occur on time-scale even faster than in bulk water. This situation is very different from that where charge is instead delocalized and properties become close to bulk-like.

Water at charged interfaces: Localized vs. delocalized charges

2019 Fall National Meeting

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