(378ac) A Molecular Simulation Study for Natural Gas Upgrading through Mixed-Matrix Membranes Formed By PB-1A Organic Cage and a Polymer with Intrinsic Microporosity

In recent years, natural gas has become one of the most important sources. Compared with coal and crude oil, natural gas is environmentally more benign. Eliminating the impurities in raw natural gas is essential to meet the standard of transportation and production. Membrane-based separation has been widely used for natural gas upgrading and there is continuous quest for high-performance membranes. In this study, we computationally design mixed-matrix membranes (MMMs) from a porous organic cage (PB-1A) and a polymer of intrinsic microporosity (PIM-1), and examine their performance for natural gas upgrading by molecular simulations. The results show that the MMMs significantly improve gas permeability without sacrificing selectivity. The structural properties (e.g. free volume and pore size distribution) of the MMMs, gas sorption and diffusion are investigated to analyze the governing factors leading to the enhanced performance.