Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow
Abstract
Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of a molecular dynamics simulation study of water intercalated between GO layers that have a C/O ratio of 4. We simulated a range of hydration levels from 1 wt.% to 23.3 wt.% water. The interlayer spacing increased upon hydration from 0.8 nm to 1.1 nm. We also synthesized GO membranes that showed an increase in spacing from about 0.7 nm to 0.8 nm and an increase in mass of about 14% on hydration. Water diffusion through GO layers is an order of magnitude slower than that in bulk water, because of strong hydrogen bonded interactions. Most of the water molecules are bound to OH groups even at the highest hydration level. We observed large water clusters that could span graphitic regions, oxidized regions and holes that have been experimentally observed in GO. As a result, slow interlayer diffusion can be consistent with experimentally observed water transport in GO if holes lead to a shorter path length than previously assumed and sorption serves as a key rate-limiting step.
- Authors:
-
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1290377
- Report Number(s):
- PNNL-SA-117768
Journal ID: ISSN 2045-2322; ncomms11399
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 6; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; molecular modeling; water; graphene oxide
Citation Formats
Devanathan, Ram, Chase-Woods, Dylan, Shin, Yongsoon, and Gotthold, David W. Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow. United States: N. p., 2016.
Web. doi:10.1038/srep29484.
Devanathan, Ram, Chase-Woods, Dylan, Shin, Yongsoon, & Gotthold, David W. Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow. United States. https://doi.org/10.1038/srep29484
Devanathan, Ram, Chase-Woods, Dylan, Shin, Yongsoon, and Gotthold, David W. 2016.
"Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow". United States. https://doi.org/10.1038/srep29484. https://www.osti.gov/servlets/purl/1290377.
@article{osti_1290377,
title = {Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow},
author = {Devanathan, Ram and Chase-Woods, Dylan and Shin, Yongsoon and Gotthold, David W.},
abstractNote = {Membranes made of stacked layers of graphene oxide (GO) hold the tantalizing promise of revolutionizing desalination and water filtration if selective transport of molecules can be controlled. We present the findings of a molecular dynamics simulation study of water intercalated between GO layers that have a C/O ratio of 4. We simulated a range of hydration levels from 1 wt.% to 23.3 wt.% water. The interlayer spacing increased upon hydration from 0.8 nm to 1.1 nm. We also synthesized GO membranes that showed an increase in spacing from about 0.7 nm to 0.8 nm and an increase in mass of about 14% on hydration. Water diffusion through GO layers is an order of magnitude slower than that in bulk water, because of strong hydrogen bonded interactions. Most of the water molecules are bound to OH groups even at the highest hydration level. We observed large water clusters that could span graphitic regions, oxidized regions and holes that have been experimentally observed in GO. As a result, slow interlayer diffusion can be consistent with experimentally observed water transport in GO if holes lead to a shorter path length than previously assumed and sorption serves as a key rate-limiting step.},
doi = {10.1038/srep29484},
url = {https://www.osti.gov/biblio/1290377},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 6,
place = {United States},
year = {Fri Jul 08 00:00:00 EDT 2016},
month = {Fri Jul 08 00:00:00 EDT 2016}
}
Web of Science
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