Dynamics and Diffusion of N۲ and O۲ in Zeolite Li-LSX Studied by Molecular Dynamics Simulations

Studying the dynamics behavior of molecules inside the pores of zeolites is a central feature to control the performance of these materials in many industrial applications. For example, the differences in diffusion coefficients of the guest species in the pore media basically control of separation procedure. Previous researches show that zeolite Li-LSX, with |Li ۹۶| [Si۹۶ Al۹۶ O۳۸۴] formula unit, is suitable for selectively adsorbs nitrogen over oxygen [۱]. Thus, this zeolite can be used for effective separation of N۲ from air, and for O۲ production in the chemical industry.In this work, the dynamics and the self-diffusion coefficients of N۲ and O۲, both as pure species and as air binary mixtures, in two designed states of zeolite Li-LSX, were studied by MD simulations. The main purpose of this study is to compare the mean square displacement (MSD) and diffusion of N۲ and O۲ in zeolite Li-LSX. We also determine the effect of temperature, loading, and Li III situation on the dynamics of guest species inside of the Li-LSX framework.

کلیدواژه ها:

Zeolite Li-LSX ، Molecular Dynamics (MD) ، Diffusion ، Mean Square Displacement