Molecular Design of Metal-Organic Frameworks for Gas Separation
Metal-organic frameworks (MOFs), and their sub-family of zeolitic-imidazolate frameworks (ZIFs), are fascinating materials whose impact on addressing environmental issues could be tremendous, since they can be fabricated to storage materials, catalysts, and membranes for industrial separations of unprecedented performance. Their most intriguing aspect is their functionalization capabilities: proper replacement of their building units on the atomistic scale, can affect dramatically their macroscopic properties. However, the almost limitless ways to combine numerous building units makes the unveiling of the structure modification-properties enhancement correlation in the lab a daunting task. Since 2014, our team has been contributing to the field of MOFs/ZIFs with novel computational techniques towards the development of materials for greener and cheaper industrial gas separation processes. In one of our latest publications, we combined novel high-throughput molecular simulations and Artificial Intelligence techniques, to propose the first model (Figure 1) that can predict the diffusivity of any gas in any known or un-known ZIF, by using as input basic information about the material molecular structure (Krokidas et al. J. Mater. Chem. A, 2022).
Our computations lie mainly on the molecular scale, which make for complicated and resources-intensive calculations. Therefore, HPC is essential in our research, and RAAD2 and the research computing team in TAMUQ are indispensable elements in our work. Reference P. Krokidas, S. Karozis, S. Moncho, G. Giannakopoulos, E.N. Brothers, M.E. Kainourgiakis, I.G. Economou and T.A. Steriotis, “Data Mining for Predicting Gas Diffusivity in Zeolitic-Imidazolate Frameworks (ZIFs)”, J. Mater. Chem. A, 10(26), 13697 – 13703 (2022).