CF(4) Capture and Separation of CF(4)–SF(6) and CF(4)–N(2) Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal–Organic Frameworks: A Computational Study

[Image: see text] The adsorption of pure fluid carbon tetrafluoride and the separation of CF(4)–SF(6) and CF(4)–N(2) fluid mixtures using representative nanoporous materials have been investigated by employing Monte Carlo and molecular dynamics simulation techniques. The selected materials under study were the three-dimensional carbon nanotube networks, pillared graphene using carbon nanotube pillars, and the SIFSIX-2-Cu metal–organic framework. The selection of these materials was based on their previously reported efficiency to separate fluid SF(6)–N(2) mixtures. The pressure dependence of the thermodynamic and kinetic separation selectivity for the CF(4)–SF(6) and CF(4)–N(2) fluid mixtures has therefore been investigated, to provide deeper insights into the molecular scale phenomena taking place in the investigated nanoporous materials. The results obtained have revealed that under near-ambient pressure conditions, the carbon-based nanoporous materials exhibit a higher gravimetric fluid uptake and thermodynamic separation selectivity. The SIFSIX-2-Cu material exhibits a slightly higher kinetic selectivity at ambient and high pressures.