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 language | English |
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Title of host publication | Proceedings of the 5th World Congress on Mechanical, Chemical, and Material Engineering (MCM'19) |
Publisher | World Academy of Science, Engineering and Technology |
Number of pages | 6 |
ISBN (Print) | 978-1-927877-61-6 |
DOIs | |
Publication status | Published - 2019 |
Event | 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019 - Lisbon, Portugal Duration: 15 Aug 2019 → 17 Aug 2019 |
Conference
Conference | 5th World Congress on Mechanical, Chemical, and Material Engineering, MCM 2019 |
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Country/Territory | Portugal |
City | Lisbon |
Period | 15/08/19 → 17/08/19 |
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-careOtherwise 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