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Journal of Molecular Modeling

, 25:280 | Cite as

Modeling water purification by an aquaporin-inspired graphene-based nano-channel

  • A. LohrasebiEmail author
  • T. Koslowski
Original Paper

Abstract

Understanding the mechanism of water and particle transport through thin-film membranes is essential to improve the water permeability and the salt rejection rate of the purification progress. In this research, mimicking from the structure and operation of the aquaporin channel, graphene-based nano-channels were designed to be used as a water filter. The effects of variation of the channel’s main elements, such as the width of the bottleneck and charges attached to the channel on its efficiency, were investigated via molecular dynamics simulations. We observe that the water flow through the channel decreases by increasing the charge, while the ion rejection rate of the channel is enhanced. Moreover, we find that the geometry and shape of the bottleneck part of the channel can affect the channel water flow and its selectivity. Finally, the pressure and the flow velocity in the channel were considered by using finite element models, and the results indicate that they are high at the entrance of the channel. The outcomes of this study can be used to improve the molecular knowledge of water desalination, which might be helpful in designing more efficient membranes.

Graphical abstract

As the piston pushed the solution to pass through the nano-channel, positive and negative ions are remained in the first box, by sensing electric field generated from the attached charges to the bottleneck part of the channel. Atomistic structure of channel is shown in the right part of the figure and the generated electric field is shown in the left part of the figure.

Keywords

Water desalination Aquaporin Graphene-based channel Molecular dynamics simulation 

Notes

Supplementary material

894_2019_4160_MOESM1_ESM.docx (614 kb)
ESM 1 (DOCX 614 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of PhysicsUniversity of IsfahanIsfahanIran
  2. 2.School of Nano-ScienceInstitute for Research in Fundamental Sciences (IPM)TehranIran
  3. 3.Institute for Physical ChemistryUniversity of FreiburgFreiburgGermany

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