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Title: Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems

We studied the link between the water-mediated (tensile or compressive) strain-driven hydration free energy changes in the association process involving finite-size graphene surfaces, the resulting water-graphene interfacial behavior, and the combined effect of surface strain and fluid confinement on the thermodynamic response functions and the dynamics of water. In this study, we found that either small surface corrugation (compressive strain) or surface stretching (tensile strain) is able to enhance significantly the water-graphene hydrophobicity relative to that of the unstrained surface, an effect that exacerbates the confinement impact on the isothermal compressibility and isobaric thermal expansivity of confined water, as well as on the slowing down of its dynamics that gives rise to anomalous diffusivity.
Authors:
 [1] ;  [1] ;  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Vanderbilt Univ., Nashville, TN (United States)
Publication Date:
OSTI Identifier:
1225416
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 113; Journal Issue: 9-10; Journal ID: ISSN 0026-8976
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:
77 NANOSCIENCE AND NANOTECHNOLOGY