Theoretical and Computational Chemistry of Polyhedral Oligomeric Silsesquioxanes-based Adsorbents

While current approaches can predict the liquid adsorption selectivity of few POSS molecules, our focus lies in the development of a large-scale prediction model encompassing over 14 millions varieties of cage-substituent combinations. This model has demonstrated promising performance in replacing costly quantum mechanical methods for predicting POSS-solvent interaction energies. Moreover, a molecular simulation protocol has been developed to enable molecular simulations of gas separation in POSS-based films. This model represents the first of its kind to simulate the separation selectivity of POSS films in gas mixtures. These contributions hold the potential to empower researchers in the rational design of POSS by elucidating the complex interplay between substituents and cages revealed by this study.