Softly-confined Water Cluster between Freestanding Graphene Sheets

R Agustian and A Akaishi and J Nakamura, IRAGO CONFERENCE 2017: A 360-DEGREE OUTLOOK ON CRITICAL SCIENTIFIC AND TECHNOLOGICAL CHALLENGES FOR A SUSTAINABLE SOCIETY, 1929, 020006 (2018).

DOI: 10.1063/1.5021919

Confined water could adopt new forms not seen in the open air, such as a two-dimensional (2D) square ice trapped between two graphene sheets Algara-Siller et al., Nature 519, 443-445 (2015). In this study, in order to investigate how the flexibility of graphene affects the confined structure of water molecules, we employed classical molecular dynamics simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential to produce a soft-confining property of graphene. We discovered various solid-like structures of water molecules ranging from two-dimensional to three-dimensional structure encapsulated between two freestanding graphene sheets even at room temperature (300K). A small amount of water encapsulation leads to a layered two- dimensional form with triangular structure. On the other hand, large amounts of water molecules take a three-dimensional flying-saucer-like form with the square ice intra-layer structure. There is also a metastable state where both two-dimensional and three-dimensional structures coexist.

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