The effect of water models on desalination through graphene nanopores

K. Vishnu Prasad, Sridhar Kumar Kannam, Remco Hartkamp, Sarith P. Sathian

Research output: Chapter in Book/Conference proceedings/Edited volumeConference contributionScientificpeer-review

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Abstract

Nanoporous carbon materials are extensively studied for various separation applications. Among them, water desalination by means of Reverse Osmosis (RO) stands out due to it's large socio-economic relevance. Many studies are carried out in this area both computationally and experimentally. In computational studies the water simulated using different water models are prone to produce inconsistent results. In this study water desalination through hydrogen functionalized graphene nanopore is studied using different water models (SPC, SPC/E, TIP3P, TIP4P/2005). Up to 81% difference was observed in the flux estimates among the models. The water permeation rate was found to be closely related to the bulk transport properties of the simulated water.

Original languageEnglish
Title of host publicationProceedings of the 5th World Congress on Mechanical, Chemical, and Material Engineering (MCM'19)
PublisherWorld Academy of Science, Engineering and Technology
Number of pages6
ISBN (Print)978-1-927877-61-6
DOIs
Publication statusPublished - 2019
Event5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019 - Lisbon, Portugal
Duration: 15 Aug 201917 Aug 2019

Conference

Conference5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019
Country/TerritoryPortugal
CityLisbon
Period15/08/1917/08/19

Bibliographical note

Green Open Access added to TU Delft Institutional Repository 'You share, we take care!' - Taverne project https://www.openaccess.nl/en/you-share-we-take-care
Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public.

Keywords

  • Desalination
  • Graphene
  • Molecular dynamics
  • Nanofluidics
  • Nanopore
  • Reverse osmosis

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