Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water

Y Yun and RZ Khaliullin and Y Jung, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 2008-2016 (2019).

DOI: 10.1021/acs.jpclett.9b00921

Water confined in nanomaterials demonstrates anomalous behavior. Recent experiments and simulations have established that room-temperature water inside carbon nanotubes and between graphene layers behaves as solid ice: its molecules form four hydrogen bonds in a highly organized network with long-range order and exhibit low mobility. Here, we applied a first principle energy decomposition analysis to reveal that the strength and patterns of donor acceptor interactions between molecules in these low-dimensional ice structures resemble those in bulk liquid water rather than those in hexagonal ice. A correlation analysis shows that this phenomenon originates from a variety of hydrogen-bond distortions, different in 1D and 2D ice, from the tetrahedral configuration due to constraints imposed by nanomaterials. We discuss the implications of the reported interplay between the electronic and geometric structure of hydrogen bonds in "room-temperature ice" for computer modeling of confined water using traditional force fields.

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