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

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, ρ2D. 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 ρ2D, 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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1532296
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 12; Journal Issue: 1; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Ruiz Pestana, Luis, Felberg, Lisa E., and Head-Gordon, Teresa. Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces. United States: N. p., 2017. Web. doi:10.1021/acsnano.7b06805.
Ruiz Pestana, Luis, Felberg, Lisa E., & Head-Gordon, Teresa. Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces. United States. doi:10.1021/acsnano.7b06805.
Ruiz Pestana, Luis, Felberg, Lisa E., and Head-Gordon, Teresa. Wed . "Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces". United States. doi:10.1021/acsnano.7b06805. https://www.osti.gov/servlets/purl/1532296.
@article{osti_1532296,
title = {Coexistence of Multilayered Phases of Confined Water: The Importance of Flexible Confining Surfaces},
author = {Ruiz Pestana, Luis and Felberg, Lisa E. and Head-Gordon, Teresa},
abstractNote = {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, ρ2D. 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 ρ2D, 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.},
doi = {10.1021/acsnano.7b06805},
journal = {ACS Nano},
number = 1,
volume = 12,
place = {United States},
year = {2017},
month = {12}
}

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