Abstract
Diffusion of methane and argon mixtures through single crystal membranes is studied using the Dual-Control Volume-Grand Canonical Molecular Dynamics method. This study focuses on understanding the impact of crystal structure on surface resistance and membrane performance by comparing diffusion through silicalite, mordenite, AlPO4-5 and ZSM-12. Results showed that the contribution of surface resistance on membrane selectivity varies with the structure of the zeolite framework. Surface resistance is larger and longer range in silicalite, with an overall trend of silicalite > ZSM-12 > mordenite > AlPO4-5. This difference is attributed primarily to the smaller diameter of the silicalite pores, but the one-dimensional pore systems also seem to focus the translational momentum such that the surface resistance is smaller and shorter range.
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