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Supplemental Material for Publication
Summary
This is supplementary material from a computer simulation study looking at how a pesticide (DCVA) sticks to or releases from tiny plastic particles (nanoplastics) of different sizes. Since microplastics can carry chemicals like pesticides into our bodies through food and water, understanding whether these particles hold onto or release toxic compounds helps scientists figure out how much risk plastic pollution might actually pose to our health.
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).