4.8 Article

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

Journal

ACS NANO
Volume 12, Issue 1, Pages 448-454

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acsnano.7b06805

Keywords

nanoconfinement; graphene; phase coexistence; commensurability effects; 2D materials

Funding

  1. Office of Science, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231]
  2. National Science Foundation Graduate Research Fellowship [DGE 110640]
  3. Office of Science of the U.S. Department of Energy

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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, rho(2D). 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 rho(2D), 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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