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

Physical Chemistry Chemical Physics : PCCP
Vishnu Prasad KSarith P Sathian

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.

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Citations

Mar 9, 2019·Physical Chemistry Chemical Physics : PCCP·Alan SamSarith P Sathian
Sep 15, 2020·Physical Chemistry Chemical Physics : PCCP·Bharat Bhushan Sharma, Avinash Parashar
Nov 11, 2019·The Journal of Chemical Physics·Alper Tunga CelebiAli Beskok
May 3, 2020·The Journal of Chemical Physics·Vishnu Prasad K, Sarith P Sathian
Jan 17, 2020·The Journal of Chemical Physics·Max F DöpkeRemco Hartkamp
Apr 7, 2019·Scientific Reports·Mohamed Shaat, Yongmei Zheng
Jul 3, 2021·The Journal of Physical Chemistry. B·Adyasa Priyadarsini, Bhabani S Mallik
Aug 26, 2020·Chemical Reviews·Charlotte I LynchMark S P Sansom

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Software Mentioned

SPC
SHAKE
LAMMPS
TIP4P

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