Adsorption behavior of ternary mixtures of noble gases inside single-walled carbon nanotube bundles

► Adsorptive separation of particular gaseous mixtures is a viable industrial process, where one component can be selectively adsorbed on a suitable adsorbent relative to the other components. Most of the studies on adsorptive separation are based on carbon sorbents, in which carbon nanotubes (CNTs) are now considered as promising candidates for gas separation applications due to not only their stable thermodynamic and mechanical properties but also their uniform porosity distribution and easily controllable pore size. ► The objective of the present work is to study the adsorption and separation of ternary mixtures of noble gases on (10, 10) SWCNT bundles at different temperatures using molecular dynamics simulations in order to estimate the gas-storage and gas-filtering capability of CNTs simultaneously. ► In a ternary mixture of noble gases, the heavier noble gas has the stronger interaction with SWCNT under identical conditions, which results in its more adsorption and subsequent separation. ► The selective adsorption of Ar-Kr-Xe mixture of noble gases can be interpreted by the adsorbate-adsorbent interactions. ► With the increase of temperature from 75 to 300 K, the separation increases to a maximum.