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Adsorption Hysteresis Under Control: Tuning Host-Guest Interactions via a Genetic Algorithm
Jesse L Prelesnik1, Filip Formalik2,3, Samantha Corapi4,5
1Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.
ACS Nano
|May 12, 2026
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.
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.
