Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7662
Title: Surface charge-dependent transport of water in graphene nano-channels
Authors: Çelebi, Alper Tunga
Barışık, Murat
Beşkök, Ali
Keywords: Deionized water
Molecular dynamics simulations
Slip length
Surface charge density
Viscosity
Issue Date: Jan-2018
Publisher: Springer Verlag
Source: Çelebi, A. T., Barışık, M., and Beşkök, A. (2018). Surface charge-dependent transport of water in graphene nano-channels. Microfluidics and Nanofluidics, 22(1). doi:10.1007/s10404-017-2027-z
Abstract: Deionized water flow through positively charged graphene nano-channels is investigated using molecular dynamics simulations as a function of the surface charge density. Due to the net electric charge, Ewald summation algorithm cannot be used for modeling long-range Coulomb interactions. Instead, the cutoff distance used for Coulomb forces is systematically increased until the density distribution and orientation of water atoms converged to a unified profile. Liquid density near the walls increases with increased surface charge density, and the water molecules reorient their dipoles with oxygen atoms facing the positively charged surfaces. This effect weakens away from the charged surfaces. Force-driven water flows in graphene nano-channels exhibit slip lengths over 60 nm, which result in plug-like velocity profiles in sufficiently small nano-channels. With increased surface charge density, the slip length decreases and the apparent viscosity of water increases, leading to parabolic velocity profiles and decreased flow rates. Results of this study are relevant for water desalination applications, where optimization of the surface charge for ion removal with maximum flow rate is desired.
URI: https://doi.org/10.1007/s10404-017-2027-z
https://hdl.handle.net/11147/7662
ISSN: 1613-4982
1613-4982
16134990
Appears in Collections:Mechanical Engineering / Makina Mühendisliği
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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