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Adsorption Hysteresis Under Control: Tuning Host-Guest Interactions via a Genetic Algorithm.

Jesse L Prelesnik¹, Filip Formalik^2,3, Samantha Corapi^4,5

¹Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.

|May 12, 2026

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Summary

Researchers optimized mesoporous adsorbent materials to reduce hysteresis in adsorption/desorption cycles. Nucleation sites on pore walls were key to controlling phase transitions and improving capacity without sacrificing uptake.

Area of Science:

Materials Science
Physical Chemistry
Computational Chemistry

Background:

Mesoporous adsorbents offer high capacity but suffer from hysteresis, requiring large pressure swings for adsorption/desorption.
Hysteresis in mesoporous materials hinders efficient cyclic operation by impeding phase transitions.

Purpose of the Study:

To investigate the impact of adsorbate-adsorbent interactions and spatial patterning on hysteresis in mesoporous materials.
To develop strategies for mitigating hysteresis and improving adsorption/desorption efficiency.

Main Methods:

GPU-accelerated transition matrix Monte Carlo simulations were used to model planar-slit and cylindrical pores.
A genetic algorithm was employed to iteratively modify pore wall interaction sites, optimizing for minimal hysteresis.

Keywords:

adsorption hysteresis genetic algorithm molecular simulation nanoporous materials transition matrix Monte Carlo

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Main Results:

Adsorption isotherms were rapidly mapped, revealing the influence of adsorbent properties on hysteresis.
Modulating average host-guest interaction strength controlled adsorption, while bubble nucleation sites controlled desorption.
Specific relative interaction strengths and patch sizes were identified for hysteresis control in slit-pore systems.

Conclusions:

Nucleation sites are crucial for controlling the desorption branch of the adsorption isotherm in mesoporous materials.
Tailoring pore surface properties offers a pathway to minimize hysteresis and enhance the performance of adsorbent materials.