In Silico Design and Characterization of Graphene Oxide Membranes with Variable Water Content and Flake Oxygen Content

ACS Nano
C D WilliamsF R Siperstein

Abstract

Graphene oxide (GO) membranes offer exceptional promise for certain aqueous separation challenges, such as desalination. Central to unlocking this promise and optimizing performance for a given separation is the establishment of a detailed molecular-level understanding of how the membrane's composition affects its structural and transport properties. This understanding is currently lacking, in part due to the fact that, until recently, molecular models with a realistic distribution of oxygen functionalities and interlayer flake structure were unavailable. To understand the effect of composition on the properties of GO membranes, models with water contents and oxygen contents, varying between 0% and 40% by weight, were prepared in this work using classical molecular dynamics simulations. The change in membrane interlayer distance distribution, water connectivity, and water diffusivity with water and oxygen content was quantified. Interlayer distance distribution analysis showed that the swelling of GO membranes could be controlled by separately tuning both the flake oxygen content and the membrane water content. Water-molecule cluster analysis showed that a continuous and fully connected network of water nanopores is not formed ...Continue Reading

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Methods Mentioned

BETA
X-ray
thermal treatment
scanning force microscopy
AFM

Software Mentioned

CHARMM
Poreblazer
GROMACS

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