611854 Molecular Mechanism of Gas Separation through Polymer-MOF Mmms

Wednesday, November 18, 2020
Separations Division (02) (Poster Gallery)
Abhishek Sose1, Fangxi Wang2 and Sanket Deshmukh1, (1)Department of Chemical Engineering, Virginia Polytechnic Institute and State University, Blacksburg, VA, (2)Chemical Engineering, Virginia Polytechnic Institute and State University, Blacksburg

In this talk we will discuss our recent results of separation studies of complex gas mixtures such as CH4/H2 through polymer-MOF MMMs performed using microsecond long all-atom nonequilibrium molecular dynamics (NEMD) simulations. We have used MMMs of several rigid and flexible polymers with IRMOF-1 and HKUST fillers. The simulation trajectories were analyzed to unravel the effect of polymer rigidity, polymer chain length, and MOF geometry on their separation performance.

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