CBI Colloquium with Prof. Dr. Ioannis G. Economou

Title: From atoms and molecules to materials: Design of novel membranes for gas separation

The unprecedented increase of computing power at affordable price and the development of advanced computational techniques spanning from the sub-molecular all the way to the macroscopic engineering level has made computational molecular engineering a very powerful tool for the design of novel advanced materials with tailor-made properties. In this lecture, we will present a predictive model for the accurate design of highly selective Zeolitic-imidazolate Frameworks (ZIFs) for the separation of various gas mixtures, using a combination of Density Functional Theory (DFT) calculations, molecular simulation (both Molecular Dynamics and Grand Canonical Monte Carlo) and finally a Machine Learning model that allows massive screening of various structures whose relevant properties are generated by molecular simulation or experimental data [1]. Furthermore, a coarse-grained model based on Martini 3 representation will be shown to provide accurate structural and permeability predictions for various gases in ZIFs [2]. This approach can be generalized and used for other nanoporous materials for various applications. An immediate example refers to mixed matrix membranes where ZIFs are dispersed in a polymer matrix. In this application, a coarse-grained model for the polymer based on Martini 3 will be also presented [3]. Model predictions are in excellent agreement with experimental data [4].

References
[1] P. Krokidas, S. Karozis, S. Moncho, G. Giannakopoulos, E.N. Brothers, M.E. Kainourgiakis, I.G. Economou, T.A. Steriotis, J. Mater. Chem. A, 10, 13697-13703 (2022).
[2] A.M.O. Mohamed, I.G. Economou, H.-K. Jeong, J. Chem. Phys., 160, 204706 (2024).
[3] A.M.O. Mohamed, I.G. Economou, H.-K. Jeong, under review (2024).
[4] Y. Hua, A.M.O. Mohamed, G.M. Choi, K.Y. Cho, I.G. Economou, H-K. Jeong, ACS Appl. Mater. Interfaces, 16, 15273-15285 (2024).