Molecular Dynamic Simulation of Multilayer Methane Adsorption on/in Open Ended Single-Walled Carbon Nanotubes

In this paper, methane adsorption on open ended single-walled carbon nanotubes (o-SWCNT) is studied using molecular dynamics simulation. A site-site potential model of so-called Leonard-Jones is considered to evaluate all interactions. Monolayer/multilayer adsorption isotherms for methane inside/outside of an armchair (10, 10) o-SWCNT are obtained at different temperatures. The simulation data are compared with those of the classical adsorption models. Among the many isotherms tested for the monolayer data, we found that the hybrid isotherm model of the Langmuir and Sips with four parameters nicely fitted the simulation data. The isosteric heat of adsorption is measured as well. Capillary condensation for multilayer adsorption is detected on the mezzo pores at 70 and 170 K.