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Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces. | LitMetric

Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces.

ACS Nano

Chemical Sciences Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, United States.

Published: January 2018

AI Article Synopsis

  • The study investigates how flexible nanoscale confinement affects water phase behavior between graphene sheets, comparing flexible and rigid scenarios through molecular dynamics simulations.
  • Both scenarios have mono-, bi-, and trilayer states of water, but they differ significantly in their phase transitions; rigid walls show abrupt changes while flexible walls allow for coexistence of layers at the same density.
  • The findings reveal distinct sequences of ice phases and their interactions with vapor and liquid phases in flexible systems, offering insights that could inform real-world experimental applications involving flexible materials.

Article Abstract

Flexible nanoscale confinement is critical to understanding the role that bending fluctuations play on biological processes where soft interfaces are ubiquitous or to exploit confinement effects in engineered systems where inherently flexible 2D materials are pervasively employed. Here, using molecular dynamics simulations, we compare the phase behavior of water confined between flexible and rigid graphene sheets as a function of the in-plane density, ρ. We find that both cases show commensurate mono-, bi-, and trilayered states; however, the water phase in those states and the transitions between them are qualitatively different for the rigid and flexible cases. The rigid systems exhibit discontinuous transitions between an (n)-layer and an (n+1)-layer state at particular values of ρ, whereas under flexible confinement, the graphene sheets bend to accommodate an (n)-layer and an (n+1)-layer state coexisting in equilibrium at the same density. We show that the flexible walls introduce a very different sequence of ice phases and their phase coexistence with vapor and liquid phases than that observed with rigid walls. We discuss the applicability of these results to real experimental systems to shed light on the role of flexible confinement and its interplay with commensurability effects.

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Source
http://dx.doi.org/10.1021/acsnano.7b06805DOI Listing

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