The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N<sub>2</sub>separations
Nakul Rampal, Abdulmalik Ajenifuja, Andi Tao, Christopher Balzer, Matthew Cummings, Arwyn Evans, Rocío Bueno-Pérez, David J. Law, Leslie W. Bolton, Camille Petit, Flor R. Siperstein, Martin P. Attfield, Megan Jobson, Peyman Z. Moghadam, David Fairen‐Jiménez
Abstract
an optimal material requires fulfillment of several criteria simultaneously - makes the screening challenging. To address this, we have developed a multi-scale approach combining high-throughput molecular simulation screening, data mining and advanced visualization, as well as process system modelling, backed up by experimental validation. We have applied our recent advances in the engineering of porous materials' morphology to develop advanced monolithic structures. These conformed, shaped monoliths can be used readily in industrial applications, bringing a valuable strategy for the development of advanced materials. This toolbox is flexible enough to be applied to multiple adsorption-based gas separation applications.