Adsorption of linear ethane molecules in single walled carbon nanotube arrays by molecular simulation

Abstract

The grand canonical Monte Carlo method is used to simulate adsorption of linear two center ethane molecules in single walled carbon nanotube square arrays. Endohedral and exohedral adsorption isotherms of ethane molecules in the arrays of 2.719 and 4.077 nm tubes are obtained. Layering and capillary condensations are observed inside the tubes at 180 K. The results indicate that the exohedral adsorption in the arrays is significant, comparable with that inside the tubes. Temperature effects on the adsorption at 180 and 300 K are also discussed. The local density profiles and angle distributions simulated for the ethane molecules are used to explore microscopic and orientational structures of the adsorbate inside the tubes and in the interstices.