Study of the Interface in Metal-Organic Framework Mixed Matrix Membranes: Simulation and Experiment(1/3)

Membrane technology can drastically reduce the energy spent on separation processes, currently using 10-15% of the world's energy production. In addition, Taiwan has committed to a progressive carbon reduction plan that will require implementation of carbon dioxide capture technologies, where membranes can contribute greatly. Metal-organic frameworks used as fillers in mixed-matrix membranes (M4) show promising performance, enhancing selectivity and permeability of gases in traditional pure polymer membranes. Despite much efforts by membranescientists to discover and quantify M4 membranes, there is a lack of fundamental understanding of the MOF-polymer interface, which is crucial to the performance of the membrane. Even the penetration of MOF pores bysurrounding polymer has not been observed directly by experimental methods, and discussion of this issue is only done with indirect XRD evidence.This project proposes to use computational techniques in various length-scales, from quantum to molecular level, to investigate the MOF-polymer interface and related gas transport mechanisms. Experimental capability in our own group is also necessary to compare gas permeation data with computational results with quicker turnaround speed. We propose the upgrade of existing equipment in our research group to fully construct a high-pressure mixed-gas membrane permeation analysis system that is closer to industrial conditions that would propel this team to the forefront of M4 research.