Gokhan Onder Aksu, Seda Keskin
In this work, we introduced COFInformatics, a computational approach merging molecular simulations and machine learning (ML) algorithms, to evaluate all synthesized and hypothetical covalent organic frameworks (COFs) for the CO2 /CH4 mixture separation under four different adsorption-based processes: pressure swing adsorption (PSA), vacuum swing adsorption (VSA), temperature swing adsorption (TSA), and pressure-temperature swing adsorption (PTSA). We first extracted structural, chemical, energy-based, and graph-based molecular fingerprint features of every single COF structure in the very large COF space, consisting of nearly 70,000 materials, and then performed grand canonical Monte Carlo simulations to calculate the CO2 /CH4 mixture adsorption properties of 7540 COFs...
April 8, 2024: ACS Applied Materials & Interfaces