Nanocomposites Containing Aromatic Polymers with Bulky Pendant Groups and C60 for Gas Separation Applications

Polymer nanocomposites have gained significant interest in the past few years as membranes for gas separation due to their outstanding set of physical properties. Currently, the permeability/selectivity relationship for membranes is limited by the Robeson line. Aromatic polymers containing bulky pendant groups in the side chains have shown to inhibit the close packing of polymer backbone resulting in higher free volume and permeability. Inclusion of fullerene particles further disrupt the packing and result in percolated free volume channels for efficient transport of gas molecules through the membrane. In this talk, we present molecular dynamics simulations of these polymer membranes and report how the fractional free volume (FFV), diffusivities of various gases, and selectivity/permeability relationship vary as a function of nanoparticle concentration. It is observed that the diffusion dominated gas transport through the FFV effectively increased the permeation property. The overall free volume, free volume distribution, morphological nature and accessible volume of the polymers play a significant role in affecting gas permeation.