Molecular Simulation for Guiding the Design and Optimization of Mixed Matrix Membranes (MMMs) in the Pervaporation Process

Abstract

Molecular simulation has been used extensively in the study of pervaporation membranes as a new economical and environmentally friendly research method. In this paper, A-SiO2/PDMS-PTFE mixed matrix membranes (MMMs) were prepared by molecular-simulation-guided experiments to achieve the separation of dimethyl carbonate/methanol (DMC/MeOH)) azeotropes. The interaction energy, X-ray diffraction pattern mean square displacement, and density field between PDMS and inorganic particles were analyzed by molecular dynamics simulations. The dissolution and diffusion processes of the DMC/MeOH azeotropes system in the MMM were simulated, and the surface-silylated silica (A-SiO2) with relatively better performance was screened. Based on the simulation results, A-SiO2/PDMS-PTFE MMMs were prepared by the coblending method, and the pervaporation separation performance of MMM membranes for DMC/MeOH azeotropes with different A-SiO2 loadings was investigated. When the A-SiO2 loading was 15 wt %, the separation factor of DMC/MeOH azeotropes at 50 °C was 4.74 and the flux was 1178 g m-2 h-1, which was consistent with the expected results of the simulation. The MMMs showed good stability in pervaporation over a period of up to 120 h. This study demonstrates that molecular simulations can provide a viable means for pretest screening and validation of experimental mechanisms, and to a certain extent, guide the design and optimization of pervaporation membranes.