Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide We demonstrate that classical density functional theory (DFT) based on the PC-SAFT equation of state is a fast, accurate, and predictive model to predict multicomponent adsorption in porous materials, which is an essential step toward the design of next-generation adsorbents for relevant applications. Using GPU acceleration, adsorption isotherms and adsorption enthalpies can be obtained in a matter of seconds, which is several orders of magnitude faster than grand canonical Monte Carlo (GCMC) simulations. Using metal–organic frameworks as adsorbents and non- or weakly polar molecules as adsorbates, we validate our approach by performing GCMC simulations for binary, ternary, and quaternary mixtures with practically relevant applications, such as noble gas separations (Kr/Xe, Ar/Kr/Xe), direct dry air capture (CO 2 /N 2 ), hydrogen enrichment (CH 4 /H 2, CH 4 /H 2 /N 2 ) and adsorbed natural gas (CH 4 /C 3 H 8, CH 4 /C 2 H 6 /C 3 H 8, CH 4 /C 2 H 6 /C 3 H 8 /N 2 ). Classical DFT reproduces loadings and adsorption enthalpies of the mixtures in close agreement with results from GCMC simulations. Thus, classical DFT expands our toolbox for studying multicomponent adsorption.
Institutions: University of Stuttgart, ETH Zurich
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Funders: National Science Foundation, European Commission, Deutsche Forschungsgemeinschaft, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg, Singapore Institute of Manufacturing Technology, Stuttgart Center for Simulation Science, Universität Stuttgart, NextGenerationEU
Awards: G1334133226, G1486546336, Integrierter Entwurf von Adsorbents und Prozessen mithilfe von PCSAFT und der klassischen Dichtefunktionaltheorie, SFB 1313: Grenzflächenbeeinflusste Mehrfeldprozesse in porösen Medien Strömung, Transport und Deformation, G2193224940, G3081074581, G3435889675, G391185694, G411084014, G7249683039, Integrated design of adsorbents and processes using PC-SAFT and classical density functional theory, EXC 2075: Datenintegrierte Simulationswissenschaft (SimTech)
OpenAlex ID: W7127892917