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

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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.
Publisher
AMER CHEMICAL SOC
Issue Date
2019-04
Language
English
Article Type
Article
Citation

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.10, no.8, pp.2008 - 2016

ISSN
1948-7185
DOI
10.1021/acs.jpclett.9b00921
URI
http://hdl.handle.net/10203/261869
Appears in Collection
EEW-Journal Papers(저널논문)
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