Abstract
Along with available adsorption isotherms and uptake kinetic data, microscopic knowledge of the guest self-diffusion and intracrystalline movement of the simple air binary mixture of nitrogen (N2) and oxygen (O2) within Li–LSX zeolite is needed to optimize the design and to reach a breakthrough high-efficiency of air separation process based on the selective adsorption in this zeolite. In the current work for the first time, an all-atom molecular dynamics (MD) simulation is used to study the average single-particle dynamics, self-diffusion, and microscopic structure of the atmospheric binary gaseous mixtures of N2 and O2 in Li–LSX zeolite at temperatures between (260 and 700) K. The common order of magnitude of the computed guest self-diffusion coefficients at different temperatures is in the range of 10–9 - 10–8 m2·s–1 and corresponding activation energies obtained using the Arrhenius equation varied in the range of ∼0.6 for O2 to 1.6–3.3 kcal·mol–1 for N2 in simulations with mobile and with fixed extra-...
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