Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Chialvo, Ariel A.; Vlcek, Lukas

doi:10.1021/acs.jpcc.5b11886

Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Journal Article · Mon Mar 21 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5b11886· OSTI ID:1387607

Chialvo, Ariel A. ^[1]; Vlcek, Lukas ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division, Geochemistry and Interfacial Sciences Group
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division, Geochemistry, Interfacial Sciences Group, and Joint Institute for Computational Sciences

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) isobaric–isothermal (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.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

OSTI ID:: 1387607

Alternate ID(s):: OSTI ID: 1324071

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 14 Vol. 120; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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