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Water Flow in Silica Nanopores Coated by Carbon Nanotubes from a Wetting Translucency Perspective

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dc.contributor.author Wagemann, E.
dc.contributor.author Walther, J.H.
dc.contributor.author Cruz-Chú, E.R.
dc.contributor.author Zambrano, H.A.
dc.date.accessioned 2019-12-06T21:04:46Z
dc.date.available 2019-12-06T21:04:46Z
dc.date.issued 2019
dc.identifier.uri https://hdl.handle.net/20.500.12866/7610
dc.description.abstract Nearly frictionless water transport makes carbon nanotubes promising materials for use as conduits in nanofluidic applications. Here, we conduct molecular dynamics simulations of water flow within amorphous silica nanopores coated by a (39,39) single-walled carbon nanotube (SWCNT). Our atomistic models describe the interaction between water and pore walls based on two possible scenarios, translucency and opacity to wetting of a SWCNT. Simulation results indicate that the SWCNT coating enhances water flow through silica pores ca. 10 times compared to predictions from the classical Hagen-Poiseuille relation. By varying the strength of the water-pore interaction, we study the relationship between surface wettability and hydrodynamic slippage. We observe an increase in the slip length for higher values of water contact angle. Moreover, cases with SWCNT opacity and translucency to wetting display a substantial difference in the computed slippage, showing that the water contact angle is not the only factor that determines the slip boundary condition under nanoconfinement. We attribute this disparity to the corrugation of the potential energy landscape at the inner pore wall. The present study provides a theoretical framework for the use of carbon nanotube-based coatings in designing more efficient nanofluidic conduits. en_US
dc.language.iso eng
dc.publisher American Chemical Society
dc.relation.ispartofseries Journal of Physical Chemistry. C
dc.rights info:eu-repo/semantics/restrictedAccess
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subject Coatings en_US
dc.subject Contact angle en_US
dc.subject Flow of water en_US
dc.subject Hydraulics en_US
dc.subject Hydrodynamic slippage en_US
dc.subject Molecular dynamics en_US
dc.subject Molecular dynamics simulations en_US
dc.subject Nanofluidics en_US
dc.subject Nanopores en_US
dc.subject Nanotubes en_US
dc.subject Opacity en_US
dc.subject Pore pressure en_US
dc.subject Potential energy en_US
dc.subject Potential energy landscapes en_US
dc.subject Quay walls en_US
dc.subject Silica en_US
dc.subject Single-walled carbon nanotubes (SWCN) en_US
dc.subject Singlewalled carbon nanotube (SWCNT) en_US
dc.subject Slip boundary conditions en_US
dc.subject Surface wettability en_US
dc.subject Theoretical framework en_US
dc.subject Water contact angle en_US
dc.subject Wetting en_US
dc.title Water Flow in Silica Nanopores Coated by Carbon Nanotubes from a Wetting Translucency Perspective en_US
dc.type info:eu-repo/semantics/article
dc.identifier.doi https://doi.org/10.1021/acs.jpcc.9b05294
dc.subject.ocde https://purl.org/pe-repo/ocde/ford#1.04.03
dc.relation.issn 1932-7455


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