Open AccessCF4 Capture and Separation of CF4–SF6 and CF4–N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal–Organic Frameworks: A Computational Study
Author(s) -
Ioannis Skarmoutsos,
Emmanuel Ν. Koukaras,
Emmanuel Klontzas
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c06167
Subject(s) - nanoporous , graphene , carbon nanotube , materials science , gravimetric analysis , carbon fibers , selectivity , adsorption , molecular dynamics , chemical engineering , nanotechnology , chemistry , organic chemistry , catalysis , computational chemistry , composite material , composite number , engineering
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.