(169aw) Elucidating Gas Diffusion Dynamics at the MOF-Polymer Interface in Mixed-Matrix Membranes: A Computational Study

Our study focuses on a detailed computational investigation into the dynamics of gas diffusion across Mixed-Matrix Membranes (MMMs), where Metal-Organic Frameworks (MOFs), specifically Zeolitic Imidazolate Framework-8 (ZIF-8), are integrated with polymer matrices, such as 6FDA-DAM polymers. Utilizing techniques including Density Functional Theory (DFT) and Climbing Image Nudged Elastic Band (CI-NEB) calculations we meticulously analyze the electronic and structural characteristics of the interface between ZIF-8 and polymers. This analysis focuses on understanding the passage of various gases—hydrogen, nitrogen, methane, ethylene, ethane, propane, and propylene— through ZIF-8's most stable surfaces (100 and 110), in both their pristine and polymer-modified states.

A primary aim of this work is to identify the electronic interactions at the MOF-polymer interface and assess how these influence the MMM’s efficacy for gas separations. By correlating our computational findings with experimental data on gas diffusion through MMMs, we underscore the significance of computational studies in understanding the complex interactions at the MOF-polymer interface. This effort is directed towards contributing insights that will aid in the advancement of more effective and environmentally friendly gas separation techniques.