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Predicting polyacrylate-microplastic interactions with atomistic simulation.

Timothy M E Jugovic¹, Henry E Thurber², Michael T Robo¹

¹Department of Chemistry, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan, 48109-1055, USA. paulzim@umich.edu.

Physical Chemistry Chemical Physics : PCCP

|December 9, 2025

Summary

This summary is machine-generated.

Researchers explored selective microplastic (MP) capture using modified adhesives. Atomistic simulations predicted adhesive strength, revealing fluorinated sidechains enhance polystyrene capture, validated by experiments. This advances MP remediation technology.

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Area of Science:

Materials Science
Environmental Science
Computational Chemistry

Background:

Adhesive-coated substrates non-selectively capture microplastics (MPs) in water.
Modifying adhesive structure may enable selective MP capture.
Understanding adhesive-MP interactions is crucial for designing effective capture technologies.

Purpose of the Study:

To investigate the plausibility of selective microplastic capture by modifying adhesive structures.
To predict the aqueous adhesive strength between various MPs and polyacrylate adhesives using atomistic simulations.
To elucidate the microscopic interactions governing adhesion for improved MP remediation strategies.

Main Methods:

Atomistic simulations were employed to calculate the aqueous work-of-adhesion (WoA(aq)) between four common MPs and five polyacrylate adhesives.
Simulations analyzed surface interactions and interfacial energies.
Experimental probe-tack studies validated simulation predictions.

Main Results:

Fluorinated sidechains on adhesives demonstrated increased selectivity for polystyrene capture over other MPs.
Simulations accurately predicted aqueous adhesive strength, aligning with experimental probe-tack data.
Complex intra- and intermolecular interactions at the polyacrylate-water-MP interface were identified as key factors governing adhesion.

Conclusions:

Selective microplastic capture is plausible through rational adhesive design.
Atomistic simulations provide a reliable method for predicting and optimizing adhesive performance for MP remediation.
Understanding interfacial phenomena is critical for developing next-generation MP capture technologies.