Curvature Effect in Polydimethylsiloxane Interaction with CO. Insights from Theory.

In this study we employ density functional theory to investigate the binding interaction between polydimethylsiloxane and CO for application in gas separation membranes. The binding strength has been studied systematically as a function of the monomer conformational rotations in the polymer chain. Our work identified major differences between the CO interaction with the helical conformation and the linear conformation of polydimethylsiloxane polymer chains.