A M onte Carlo simulation of the adsorpt ion of CO ۲ and SO ۲ gases in pure and functionalized si ngle walled carbon nanotubes

Different methods such as absorption, adsorption, cryogenic s and me mbranes separation methods have bee n applied to capture and storage pollutant gas es such as CO۲ and S O۲ [۱,۲]. Among these met hods, adsorption has less energy consumption and can be used in a wide range o f operating temperatures and pre ssures [۳]. Results of a number of research es have shown that adsorp tion capacity and sel ectivity of nanotubes for adsorbing CO۲ are higher than th ose of other adsorbents [۴,۵]. Functionalizati on of the S WCNT is a method to improve the chemical and physical performances of the nanotubes.In this work, grand canonical Monte Carlo (GCMC ) simulation is used to model adsorption of CO۲ and SO۲ molecules b y the pure and functionalized single walled carbon na notubes (SWCN T and FS WCNT). Si mulations are conducte d for two cases: i) without and ii) with a ۵.۷۵ Å clearance b etween the outer surf ace of the CNT and the walls of the simulation box. The sim ulated isotherms for the adsorption of the p ure gases o n the FSW CNT can be used to choose the most suitable functional groups to increase the efficiency of adsorption for any adsorba te-adsorbe nt system.

کلیدواژه ها:

Adsorption ، Functionalized ، G CMC ، Molecular sim ulation ، SW CNT