Adsorption-based membranes for air separation using transition metal oxides.

ABSTRACT: In this work, we use computational modeling to examine the viability of adsorption-based pore-flow membranes for separating gases when a purely size-based separation strategy is ineffective. Using molecular dynamics simulations of O₂ and N₂, we model permeation through a nanoporous graphene membrane. Permeation is assumed to follow a five-step adsorption-based pathway, with desorption being the rate-limiting step. Using this model, we observe increased selectivity between O₂ and N₂, resulting from increased adsorption energy differences. We explore the limits of this strategy, providing an initial set of constraints that need to be satisfied to allow for selectivity. Finally, we provide a preliminary exploration of some transition metal oxides th

SUBMITTER: Jana A 

PROVIDER: S-EPMC9418459 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature