(174w) Study of MOF-Polymer Compatibility Using Molecular Dynamics Simulations

The need to develop environmental friendly and energy efficient technology for gas separations is fulfilled by Mixed Matrix Membranes (MMMs). The trade-off between selectivity and permeability of polymeric membrane is overcome by MMMs. Together MOFs and polymers enhance permeability and selectivity properties - prime for gas separation. However, structure of the MOF and polymer interface remains unknown. Here, we have employed all-atom molecular dynamics (MD) simulation to study functionalized IRMOF and HKUST MOFs with polyethylene oxide (flexible polymer) and polystyrene (rigid polymer). Partial charges on both MOF and polymers were calculated using DDEC method. MD simulations were performed at 300 K and 1 atom under NPT ensemble. The MD simulations were analyzed to study the structure of the interface by calculating radial distribution function (RDF) and atomic density of MOF and polymer. Our study suggest that the structure of the interface can be controlled by altering functional groups.