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

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-SiO/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.