Ethylene physisorption on C60 fullerene Original Research Article

Monte Carlo computer simulation results on the adsorption of ethylene on C60 fullerene are employed to locate the adsorption sites observed for the adsorption of other simple gases. The distributions of molecules according to the gas–solid interaction energy obtained from the simulations are in agreement with experimental results reported in the literature. We focused our attention on the isotherm obtained at 150 K. At this temperature, the molecules with a certain gas–solid energy have been identified and their location employed to find out the adsorption sites. This sort of distribution has been averaged over all the equilibrated configurations generated during the simulation. The results obtained confirm the assignment of adsorption sites previously reported for the adsorption of N2, Ar, and CO2. The distribution of molecules over the gas–gas interaction energy is also analyzed and the obtained results suggest that the adsorbed molecules prefer a T-shaped stacking. This conclusion is obtained through the analysis of the distributions with the aid of the gas–gas interaction potential. This observation agrees with recently published results by other authors. The information obtained from the microdensity profiles has also been employed to locate the adsorption sites.