Molecular modeling to elucidate the dynamic interaction process and aggregation mechanism between natural organic matters and nanoplastics.

ABSTRACT: The interactions of nanoplastics (NPs) with natural organic matters (NOMs) dominate the environmental fate of both substances and the organic carbon cycle. Their binding and aggregation mechanisms at the molecular level remain elusive due to the high structural complexity of NOMs and aged NPs. Molecular modeling was used to understand the detailed dynamic interaction mechanism between NOMs and NPs. Advanced humic acid models were used, and three types of NPs, i.e., polyethylene (PE), polyvinyl chloride (PVC), and polystyrene (PS), were investigated. Molecular dynamics (MD) simulations revealed the geometrical change of the spontaneous formation of NOMs-NPs supramolecular assemblies. The results showed that pristine NPs initially tend to aggregate homogeneously due to their hydrophobic natu

SUBMITTER: Zhang C 

PROVIDER: S-EPMC11773237 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature