Elucidating Thermodynamically Driven Structure-Property Relations for Zeolite Adsorption Using Neural Networks.

ABSTRACT: Understanding the origin and effect of the confinement of molecules and transition states within the micropores of a zeolite can enable targeted design of such materials for catalysis, gas storage, and membrane-based separations. Linear correlations of the thermodynamic parameters of molecular adsorption in zeolites have been proposed; however, their generalizability across diverse molecular classes and zeolite structures has not been established. Here, using molecular simulations of >3500 combinations of adsorbates and zeolites, we show that linear trends hold in many cases; however, they collapse for highly confined systems. Further, there are no simple predictors of the slope of the linear correlations, thereby indicating that there are no universal linear models relating molecule and z

SUBMITTER: Rzepa C 

PROVIDER: S-EPMC11672123 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature