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Revisiting the Classification of Physisorption Isotherms with Classical Density Functional Theory
Thomas Bernet1, Corentin Canu1,2, George Jackson1
1Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, U.K.
The Journal of Physical Chemistry. B
|February 2, 2026
Summary
Classical density functional theory (DFT) predicts gas and liquid adsorption isotherms under various conditions. This study reinterprets adsorption mechanisms and proposes a new classification based on thermodynamics, moving beyond empirical methods.
Area of Science:
- Physical Chemistry
- Materials Science
- Chemical Engineering
Background:
- Gas adsorption/desorption and liquid intrusion are fundamental to porous material characterization and porosimetry.
- Current physisorption isotherm classification (IUPAC) is primarily empirical, lacking a fundamental thermodynamic basis.
- Understanding fluid behavior in confined spaces is crucial for various scientific and engineering applications.
Purpose of the Study:
- To predict microscopic fluid structure and physisorption isotherms using classical density functional theory (DFT).
- To investigate the influence of temperature, pore size, and fluid-solid interactions on adsorption behavior.
- To propose a new, thermodynamically grounded classification of physisorption isotherms.
Main Methods:
- Application of classical density functional theory (DFT) to model confined fluids.
- Prediction of physisorption isotherms for gases, liquids, and supercritical fluids across a wide range of thermodynamic conditions.
- Systematic analysis of the effects of temperature, pore size, and fluid-solid interaction strength.
Main Results:
- Identification of novel physisorption isotherm types not previously described.
- Reinterpretation of established adsorption and desorption mechanisms based on theoretical predictions.
- Demonstration of DFT's capability to predict isotherms under diverse conditions, including supercritical states.
Conclusions:
- Classical DFT provides a fundamental framework for understanding and classifying physisorption isotherms.
- The proposed classification offers a more rigorous, thermodynamic basis compared to empirical approaches.
- This work advances the fundamental understanding of fluid-solid interactions in porous materials.
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