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Adsorption Isotherms I

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Incorporating Material Flexibility Effects into Adsorption Modeling Using Nonlocal Density Functional Theory.

Raphaël Labeyrie¹, Christelle Miqueu¹

¹Université de Pau et des Pays de l'Adour, UPPA, CNRS, LFCR, Anglet, France.

The Journal of Physical Chemistry. B

|June 4, 2026

Summary

This summary is machine-generated.

We developed a new computational framework to model fluid adsorption in flexible nanoporous materials. This method accurately predicts adsorption behavior and structural changes in responsive materials like metal-organic frameworks.

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Area of Science:

Materials Science
Computational Chemistry
Chemical Engineering

Background:

Conventional density functional theory (cDFT) models often assume rigid porous materials, limiting their application to flexible frameworks.
Understanding fluid adsorption in deformable materials is crucial for applications like gas storage and separation.

Purpose of the Study:

To develop a thermodynamically consistent framework for modeling adsorption in flexible nanoporous materials.
To overcome the limitations of rigid-host assumptions in existing cDFT models.

Main Methods:

Coupling three-dimensional classical density functional theory (cDFT) with the SAFT-VR-Mie equation of state and the osmotic ensemble formalism.
Validating the framework on a MIL-53-type model and applying it to methane adsorption in MIL-53.

Main Results:

The model accurately reproduces adsorption isotherms and grand potential trends compared to molecular simulations.
It captures adsorption-induced structural transitions and breathing phenomena in flexible metal-organic frameworks.
The framework shows good agreement with experimental data for methane adsorption in MIL-53.

Conclusions:

The developed osmotic SAFT-cDFT approach provides a computationally efficient tool for studying adsorption-deformation coupling in responsive porous materials.
It offers insights into the mechanisms of breathing transitions and hysteresis in flexible frameworks.
The framework opens new avenues for screening and thermodynamic analysis of flexible metal-organic frameworks.