Influence of Lennard-Jones Parameters in the Temperature Dependence of Real Gases Diffusion through Nanochannels.

Umbrella Sampling Molecular Dynamics has been used to determine transition energies for different guest molecules through hydroquinone β-clathrate nanochannels, as well as their temperature trend. This clathrate has been shown to successfully enclathrate different types of small gases with remarkable selectivity, and thus it has been proposed as a potential gas separation and storage medium. Most of these potential guest gases can be successfully modeled as single Lennard-Jones spheres.

Diffusion and dynamics of noble gases in hydroquinone clathrate channels.

In the present work, we study the behavior of the noble gases He, Ne, Ar, and Kr inside a hydroquinone clathrate (HQC) by using all-atom molecular dynamics. Larger elements of the same group were not considered due to their inability to fit inside the HQC cavities. By using the umbrella sampling technique, we have obtained the following inter-cage transition barriers-which are arguably the main factor determining the type of diffusion of the gases-at 310 K and 0.