Coarse-Grained Simulations of Gas Penetrants within Polymer Nanocomposites

Recent experimental studies have shown that gas diffusion in polymer nanocomposites is enhanced compared to diffusion in corresponding neat systems for a range of chain lengths. Additionally coarse-grained simulations have been shown that in order to simulate a gas separation membrane, one must meet several criteria and operate in the correct parameter space. Here we use that knowledge to explore coarse-grained simulations of gas particles within both nanocomposite and neat systems with the puprose of uncovering the underlying mechanisms of diffusion enchancment exhibited in such nanocomposite systems.