(84b) Graphene Oxide Membranes: A Molecular Simulation Approach

Graphene oxide membranes have attracted a lot of attention from the scientific community due to their potential application in challenging separations. Nevertheless, to optimise a material for an engineering application, it is necessary to understand their structures and the features that can improve their performance. Following on Keith Gubbins philosophy that realistic models of materials at a molecular level can be obtained from mimicking some aspects of their synthesis using molecular simulations, we have developed a protocol to create model graphene oxide sheets and mimic the membrane formation procedure to obtain model materials, with properties comparable to those measured experimentally.