Confinement of CO$$_{2}$$ Inside (20,0) Single-Walled Carbon Nanotubes

Abstract

AbstractWe present a preliminary report based on molecular dynamics (MD) simulations to study CO\(_{2}\) adsorption on flexible single-walled carbon nanotubes (SWCNTs) of (20,0) size. The adsorption capacities of (20,0) SWCNT were simulated at different temperatures and the effects of its diameter and chirality were compared with a previous work of our group. The potential energy surfaces have been described by implementing the Improved Lennard Jones (ILJ) potential to specifically model the intermolecular interactions involving CO\(_{2}\)-CO\(_2\) and CO\(_{2}\)-SWCNT pairs. The intramolecular interactions within the SWCNT were considered explicitly by employing the Morse and Harmonic potentials. These specialized potentials are well capable of defining CO\(_{2}\) confinement through physisorption and guarantee a quantitative description and realistic results of molecular dynamics. Flexible (20,0) SWCNT can adsorb up to 32 wt% at 273 K, thus as sizable carbon structured materials, SWCNTs are potentially suitable for CO\(_{2}\) confinement and storage to cope with CO\(_{2}\) gas emission.KeywordsSWCNTSmall gases molecules adsorptionEmpirical potential energy surfaceImproved Lennard-Jones