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This content will become publicly available on March 21, 2017

Title: Can we describe graphene confined water structures as overlapping of approaching graphene-water interfacial structures?

We investigate the microscopic mechanisms of the overlap of interfacial structures in confined fluids and attempt to answer the question whether the confined structures can be predicted from the original density profiles of individual solid-fluid interfaces. For that purpose we perform (globally) isobaricisothermal (locally, grand canonical) molecular dynamics simulations to extract not only the axial distribution functions of the water-sites for the uncoupled graphene-water interfaces, but also those corresponding to the confined aqueous environments over the interplate range 8 ≤ h(Å) ≤ 28 typically at ambient conditions. We have tested two (i.e., an arithmetic and a geometric) superposition approximations for the singlet density of confined water between flat graphene plates, as well as for a combination of flat and corrugated graphene plates. The outcome of this study suggests that the answer to the title’s question is a “yes”, provided that the interplate distance h is large enough to avoid fluid geometric packing frustration.
Authors:
 [1] ;  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
1324071
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 14; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY