Molecular dynamics si mulations of adsorp tion and separatio n of Meth ane an d Carbon dioxide g ases on single walle d Carbon and Silicon Carbi de nanotubes

Disco very of CN Ts has open ed a new field of research in diverse fields of science, especially Nano science and nanotechn ology. Gas adsorption o n single w alled nanotubes has bee n the subject of intense attention from resea rchers in recent years . Several experimental and theoretical studies have been performed with the ai m of unders tanding ho w adsorbed gases behave on these novel materials. Although many detailed studies related to the adsorption of small and spherica l molecules on nanotub es have been performed. Interest in these systems also stems from their widespread use in the petrochemical industry. Recently, a few simul ations have b een carried out examining effect of the external surface of nanotube bundle on hydrogen adsorp tion at supercritical temperatures, and adsorption of krypton , xenon, hel ium and methane at su bcritical te mperatures. In these studies, we employed quantum m echanics i n the calculations to investigate g ases adsorp tion onto nanotubes. A dsorption and separation of methane and carbon dioxide gases onto (۱۰, ۰) carb on nanotube (CNT) an d silicon ca rbide (SiCNT) nanotub e were investigated usi ng molecula r dynamics simulations . Pure and gases fluids were studie d at different temperatures (۲۸۸, ۲۹۳, ۲۹۸, ۳۰۳ and ۳۰۸ K) and in the pre ssure ranges from ۱ to ۱۰ atm. All t he adsorption isotherms obtained ha ve a Langmu ir shape (type I).

کلیدواژه ها:

Molecular dyna mics simulations ، Carb on nanotube ، Silicon C arbide nan otube ، Adsorption isothe rms.