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

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.