Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

• Published in: Journal of chemical theory and computation Vol. 20; no. 12; pp. 5259 - 5275
• Main Authors: Sun, Yangzesheng, Siepmann, J. Ilja
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 25.06.2024
• Subjects: Adsorbates; Adsorption; Carbon dioxide; Condensed Matter, Interfaces, and Materials; Crystallography; Electric power grids; Hydrogen sulfide; Krypton; Predictions; Statistical thermodynamics; Xenon; Zeolites

Using knowledge from statistical thermodynamics and crystallography, we develop an image–image translation model, called SorbIIT, that uses three-dimensional grids of adsorbate–adsorbent interaction energies as input to predict the spatially resolved loading surface of nanoporous materials over a br...