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Adsorption Hysteresis Under Control: Tuning Host-guest Interactions Via A Genetic Algorithm.

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Adsorption Hysteresis Under Control: Tuning Host-guest Interactions Via A Genetic Algorithm.

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Generic Protocol for Optimization of Heterologous Protein Production Using Automated Microbioreactor Technology

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Published on: December 15, 2017

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

View abstract on PubMed

Summary

This summary is machine-generated.

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.

Keywords:

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

Related Experiment Videos

Generic Protocol for Optimization of Heterologous Protein Production Using Automated Microbioreactor Technology

Generic Protocol for Optimization of Heterologous Protein Production Using Automated Microbioreactor Technology

Published on: December 15, 2017

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.