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Updated: Feb 7, 2026

Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method

Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method

Published on: April 11, 2020

MOFにおける多成分吸着等温線および吸着エンタルピーの古典的密度汎関数理論を用いた効率的な予測

Nadine Thiele¹, Tiong Wei Teh¹, Benjamin Bursik¹

¹Institute of Thermodynamics and Thermal Process Engineering, University of Stuttgart, Pfaffenwaldring 9, 70569 Stuttgart, Germany.

The journal of physical chemistry. B

|February 5, 2026

Abstract:

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 (CO₂/N₂), hydrogen enrichment (CH₄/H₂, CH₄/H₂/N₂) and adsorbed natural gas (CH₄/C₃H₈, CH₄/C₂H₆/C₃H₈, CH₄/C₂H₆/C₃H₈/N₂). 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.

キーワード:

古典的密度汎関数理論 PC-SAFT 多成分吸着吸着等温線吸着エンタルピー金属有機構造体吸着剤設計ガス分離ガス貯蔵

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