A structural determinant of the behavior of water at hydration and nanoconfinement conditions

Abstract

The molecular nature of the phases that conform the two-liquid scenario is elucidated in thiswork in the light of a molecular principle governing water structuring, which unveils the relevance ofthe contraction and reorientation of the second molecular shell to allow for the existence of coordination defects in water’s hydrogen bond network. In turn, such principle is shown to also determine the behavior of hydration and nanoconfined water while enabling to define conditions for wettability (quantifying hydrophobicity and predicting drying transitions), thus opening the possibility to unravel the active role of water in central fields of research.