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

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. Th

SUBMITTER: Williams CD 

PROVIDER: S-EPMC7005941 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature