Molecular simulation and Monte Carlo study of structural-transport-properties of PEBA-MFI zeolite mixed matrix membranes for CO2, CH4 and N-2 separation

作者：Dehghani Mostafa; Asghari Morteza^*; Mohammadi Amir H; Mokhtari Meisam

来源：Computers & Chemical Engineering, 2017, 103: 12-22.

DOI：10.1016/j.compchemeng.2017.03.002

• Molecular simulation
• MFI zeolite
• Nanocomposite PEBA membranes
• Gas transport
• Monte carlo technique

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 CO2-CH4 and CO2-N-2 pairs. Sorption, diffusion, permeability and selectivity of natural gases including CO2, CH4 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 20 wt.%, permeability for CO2, CH4 and N-2 increases from 106.5 to 123.6, 4.75-4.74 and 1.28 to1.31, 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.

• 出版日期2017-8-4