Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow

Devanathan, Ram; Chase-Woods, Dylan; Shin, Yongsoon; Gotthold, David W.

doi:10.1038/srep29484

Title: Molecular dynamics simulations reveal that water diffusion between graphene oxide layers is slow

Journal Article · Fri Jul 08 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep29484· OSTI ID:1290377

Devanathan, Ram ^[1]; Chase-Woods, Dylan ^[1]; Shin, Yongsoon ^[1]; Gotthold, David W. ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

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.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1290377

Report Number(s):: PNNL-SA-117768; ncomms11399

Journal Information:: Scientific Reports, Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 107 works

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