Nanofluidics for Gas Separation Applications: The Molecular Dynamics Simulation Perspective

ABSTRACT Since past decades, membrane science and technology have received great attention in academia and practice because of their potential for industrial applications. A diverse range of industrial applications has been benefited from this technology thanks to the advances in membrane science. Membranes are of paramount importance in chemical technology and play a key role in a broad range of applications.Membranes incorporating nanosize pores or channels have a tremendous contribution to membrane science discipline, particularly in gas separation technologies. Performing pore-level modeling with the help of computer simulation opens a route to membrane characterization in high accuracy and less observational. By utilizing molecular dynamics simulations, one can provide a fundamental understanding of the static and dynamic features of membranes at a molecular scale. In this work, we have reviewed the recent advances in nanofluidics for gas separation applications, with a major focus on the theoretical literature discussing the gas molecular transport mechanisms through the carbon-based nanopores. Describing the nanofluidics systems, solid-state nanopores, fabrication of nanofluidic devices, pore generation on graphene nanosheets, and pore-level flow modeling, this article expects to provide a platform for understanding the permeation and separation of gases across a variety of nanopores and attracting more attention of audiences from industry and academia.