Molecular Dynamics Simulations Reveal that Water Diffusion between Graphene Oxide Layers is Slow

被引:126
作者
Devanathan, Ram [1 ]
Chase-Woods, Dylan [1 ]
Shin, Yongsoon [1 ]
Gotthold, David W. [1 ]
机构
[1] Pacific Northwest Natl Lab, Richland, WA 99352 USA
来源
SCIENTIFIC REPORTS | 2016年 / 6卷
关键词
ATOMISTIC SIMULATION; NAFION MEMBRANE; DESALINATION; TECHNOLOGY; PERMEATION; SEPARATION; REDUCTION; HYDRATION; INSIGHTS;
D O I
10.1038/srep29484
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
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 an integrated study that combines experiment and molecular dynamics simulation of water intercalated between GO layers. 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 layer spacing from about 0.7 nm to 0.8 nm and an increase in mass of about 15% 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. 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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页数:8
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