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The Journal of Physical Chemistry C
Article . 2016 . Peer-reviewed
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Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene–Water Interfacial Structures?

Authors: Lukas Vlcek; Ariel A. Chialvo;

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

Abstract

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 (A) ≤ 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 g...

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
9
Average
Average
Top 10%
bronze