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Supplemental Material for Publication

AIP Publishing 2026
Vladislav Forer, Nelly Denisova, Sergey Lyulin, Josè Kenny

Summary

This is supplementary technical data from a computer-simulation study looking at how a pesticide (DCVA) sticks to or releases from tiny plastic particles (nanoplastics) of different sizes. This matters because microplastics and nanoplastics in our environment could act as carriers that pick up and transport harmful chemicals like pesticides, potentially affecting how these toxins move through ecosystems and, ultimately, into our bodies. Note that this document contains only the methods and supporting data behind the main study, not the full findings themselves.

Polymers

The supplementary material includes a description of the simulation protocol for polymer nanoparticles (Text S1), a table of desorption events of the pesticide DCVA from PS particles of different sizes during 1μs-long simulation (Table S1), images showing the selection of molecular weights of polymer chains for nanoplastics particles (Figure S1), a schematic representation of the simulation protocol (Figure S2), and a comparison of the results obtained with the CHARMM36 force field against literature data (Figure S3).

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