Nanoscale fluid dynamics of permeability through surface-functionalized membranes*

Numerous experimental and computational studies have shown that the inclusion of 2D materials, such as graphene oxide, can significantly reduce fluid permeability in composite barrier materials. In this talk, we highlight the importance of two critical factors that can play a surprisingly large role in fluid permeability across such composite materials, namely, the fluid initially imbibed within the material and the degree of surface functionalization on the interior surfaces, both of which can affect interlayer spacing within the membrane. We present a model that relates fluid permeability to several properties of the membrane, which is informed by and validated against an extensive set of molecular-dynamics simulations that we perform.