2020 Virtual AIChE Annual Meeting

(348l) Molecular Mechanism of Gas Separation through Polymer-MOF Mmms

Authors

Sanket Deshmukh - Presenter, Virginia Polytechnic Institute and State University
Abhishek Sose, Virginia Tech
Fangxi Wang, Virginia Polytechnic Institute and State University
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.