Exploration of the nanostructures and separation properties of cross-linked mixed matrix membranes using multiscale modeling

Abstract

A new simulation scheme was established for strategically constructing cross-linked organic-inorganic mixed matrix membrane materials. This is a multiscale method using customized programming to effectively model complicated nanostructures. The effects of hybrid fillers in the chitosan/graphene oxide composite membranes are systematically elucidated at the molecular scale. Observed from the radial distribution function analysis, the significant enhancement of the separation performance in the dehydration of alcohols can be attributed to the stabilized polymer chains and the conspicuous increase in the water adsorption from mixing with graphene oxide sheets. Results show that the simulated models agree well with the experimental works in membrane density and transfer behavior of vapor molecules, which demonstrate that the modeling tools can be applied to evaluate the performance of cross-linked mixed matrix membranes, and to design various combination of hybrid membranes. ? 2017 Elsevier B.V.