Molecular modeling of the gaseous penetrants permeabilities through 4A, DDR and silicalite-1 zeolites incorporated in mixed matrix membranes

ABSTRACT

A theoretical model is used to predict O₂, N₂, CO₂, CH₄, N₂O, and Ar gaseous penetrants’ permeabilities through zeolitic filler particles of 4A, DDR and silicalite-1 using their adsorption and diffusion data with minimum and maximum absolute relative errors (AREs) as 4.3 and 6.9% for N₂ and CH₄ permeabilities through 4A zeolite, respectively. Average AREs for 4A zeolites incorporated in mixed matrix membranes (MMMs) were found for O₂ permeability using modified Felske’s and Maxwell’s models as 1.2 and 55.6%, respectively. Those for DDR/MMMs and silicalite-1/MMMs CO₂ permeabilities were found as 0.7 and 1.8% for Bruggeman’s and Maxwell’s models and 3.1 and 22.3% for Maxwell’s and Lewis-Nielsen’s models, respectively.

KEYWORDS:

• Molecular modelling
• adsorption
• diffusion
• filler permeability
• mixed matrix membranes
• gas permeation
• prediction models