Molecular simulation and Monte Carlo study of structural-transport-properties of PEBA-MFI zeolite mixed matrix membranes for CO_2, CH_4 and N_2 separation

摘要

In this communication, structural-transport-properties of polyether block amide (PEBA)-MFI zeolite mixed matrix membranes (MMMs) have been investigated with molecular simulation (MS) and Monte Carlo (MC) technique. The density profile, RDF, FFV and XRD characterization have been calculated to investigate the aforementioned MMMs microstructure and also sorption and diffusion structural dependence of CO_2-CH_4 and CO_2-N_2 pairs. Sorption, diffusion, permeability and selectivity of natural gases including CO_2, CH+4 and N_2 by PEBA polymeric membrane filled with nano-zeolite (MFI type) have been examined to study the influence of MFI nanomaterial and nanomaterial loading content on the performance of the MMMs. By increase of MFI loading from 10 to 20wt.%, permeability for CO_2, CH_4 and N_2 increases from 106.5 to 123.6, 4.75-4.74 and 1.28 to 1.31, respectively. Structural analysis shows very good behavior for simulated membranes. Moreover, experiments show that simulation results for XRD and diffusivity are in good agreement with experiment results.