Quantitative Structure–Property Relationship Analysis for the Prediction of Propylene Adsorption Capacity in Pure Silicon Zeolites at Various Pressure Levels

Abstract

This work is devoted to the development of quantitative structure–property relationship (QSPR) models using various regression analyses to predict propylene (C 3 H 6 ) adsorption capacity at various pressures in zeolites from a topologically diverse International Zeolite Association database. Based on univariate and multilinear regression analysis, the accessible volume and largest cavity diameter are the most crucial factors determining C 3 H 6 uptake at high and low pressures, respectively. An artificial neural network (ANN) model with five structural descriptors is sufficient to predict C 3 H 6 uptake at high pressures. For combined pressures, the prediction of an ANN model with pore size distribution is pleasing. The isosteric heat of adsorption ( Q st ) has a significant impact on the improvement of the prediction of low-pressure gas adsorption, which finely classifies zeolites into high or low C 3 H 6 adsorbers. The conjunction of high-throughput screening and QSPR models contributes to being able to prescreen the database rapidly and accurately for top performers and perform further detailed and time-consuming computational-intensive molecular simulations on these candidates for other gas adsorption applications.

Large‐scale computational screening of highly effective zeolites for trace PH3 capture from hydrogen

“…Similarly, Kim 33 developed a quantitative structure–activity relationship (QSAR) model to explore the correlation between simulated ethane/ethene selectivity and various zeolite structures, with the aim of identifying specific arrangements of zeolite framework atoms conducive to promising zeolites. Furthermore, Zhao et al 34 adopted simulation approaches to enhance propylene capture efficiency. Their results underscored the pivotal role of accessible volume (AV) and the largest cavity diameter (LCD) in determining propylene capture.…”