Study of the Interface in Metal-Organic Framework Mixed Matrix Membranes: Simulation and Experiment(2/3)

Project Details


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 membrane scientists 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 by surrounding 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.Lastly, proposal will push the limits of the current understanding of MOF-polymer interfaces with extreme constructions of such membranes, including the use of the very recent idea of amorphous MOFs to form "blurred" interfaces, and the growth of large single-crystal MOFs embedded in polymers to study a single, uniform interface. These ideas have never been tested before but will provide useful information to the M4 community worldwide.
Effective start/end date1/08/1931/07/20

UN Sustainable Development Goals

In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This project contributes towards the following SDG(s):

  • SDG 2 - Zero Hunger
  • SDG 13 - Climate Action
  • SDG 17 - Partnerships for the Goals


  • Density functional theory (DFT)
  • molecular simulation
  • multiscale modeling
  • metal-organic framework (MOF)
  • mixed matrix membrane (MMM)
  • interface and gas separation


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