DOI: 10.5176/2301-3761_CCECP18.4
Authors: Qisong Xu and Jianwen Jiang
Abstract:
Chemical separation constitutes about 40-70% of capital and operating costs in the chemical industries. Apart from traditional energy-intensive separation techniques such as distillation, membrane technology has proven to offer many benefits for chemical separations. In this context, organic solvent nanofiltration (OSN) has emerged as an attractive separation technique for solvent recovery and reuse. While molecular simulation studies for membrane filtration has been reported in the aqueous systems, there is a lack of such study for non-aqueous systems which is fundamental to OSN. Herein, we report a non-equilibrium molecular dynamics simulation study for OSN through polymer membranes. Particularly, we consider the polymers of intrinsic microporosity (PIM-1) that are a new class of glassy polymers and potentially interesting for separation. The predicted permeabilities of several solvents (methanol, ethanol, acetone) are found to agree well with available experimental data, and being inversely proportional to solvent viscosity as observed in many experimental studies. From the analysis of radial distribution functions, solvent/polymer interactions are elucidated. This simulation study provides microscopic insights solvent permeation in polymer membranes and would facilitate the development of new membranes for OSN.
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