Jump to main content
Jump to site search

Issue 23, 2018
Previous Article Next Article

Water desalination using graphene nanopores: influence of the water models used in simulations

Author affiliations

Abstract

Molecular dynamics simulations are widely employed to analyze water and ion permeation through nanoporous membranes for reverse osmosis applications. In such simulations, water models play an important role in accurately reproducing the properties of water. We investigated the water and ion transport across a hydroxyl (OH) functionalized graphene nanopore using six water models: SPC, SPC/E, SPC/Fw, TIP3P, TIP4P, and TIP4P/2005. The water flux thus obtained varied up to 84% between the models. The water and ion flux showed a correlation with the bulk transport properties of the models such as the diffusion coefficient and shear viscosity. We found that the hydrogen-bond lifetime, resulting from the partial charges of the model, influenced the flux. Our results are useful in the selection of a water model for computer simulations of desalination using nanomembranes. Our findings also suggest that lowering the hydrogen-bond lifetime and enhancing the rate of diffusion of water would lead to enhanced water/ion flux.

Graphical abstract: Water desalination using graphene nanopores: influence of the water models used in simulations

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Feb 2018, accepted on 21 May 2018 and first published on 21 May 2018


Article type: Paper
DOI: 10.1039/C8CP00919H
Citation: Phys. Chem. Chem. Phys., 2018,20, 16005-16011
  •   Request permissions

    Water desalination using graphene nanopores: influence of the water models used in simulations

    V. P. K., S. K. Kannam, R. Hartkamp and S. P. Sathian, Phys. Chem. Chem. Phys., 2018, 20, 16005
    DOI: 10.1039/C8CP00919H

Search articles by author

Spotlight

Advertisements