Hydrogen bond network ordering of liquid water confined between two metallic plates studied by ab initio molecular dynamics
ORAL
Abstract
We present an {\it ab initio} molecular dynamics study of liquid water confined between two palladium $\langle 111\rangle$ surface slabs, at room temperature. We analyze in detail the layering and ice-Ih-type ordering of water molecules close to the metal interfaces. In particular we show how water molecules next to the metal surface display a very different structural and dynamic behavior as compared those in the ``bulk" regions, which can be easily characterized using infra-red spectroscopy. Hydrogen bonds near the metallic interfaces are strengthen, inducing a characteristic ordering which decays with de distance from the surfaces. Our preliminary results show that this confined water presents an asymmetrical and stable structure as a function of Z (axis perpendicular to the surfaces) which results in a characteristic system with an overall ordering of the water molecules resembling that of ferroelectric systems.
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Authors
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Marivi Fernandez-Serra
Physics $\&$ Astronomy SUNY, Stony Brook