Predicting polyacrylate-microplastic interactions with atomistic simulation

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.