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Interfacial interactions of humic acids with polystyrene nano-plastics in aqueous/ionic environments: a molecular dynamics exploration
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Researchers used molecular dynamics simulations to investigate how humic acid molecules interact with carboxylated polystyrene nanoplastics in water, finding that humic substances form an eco-corona on the nanoplastic surface that alters its environmental behavior and potential toxicity.
TNB molecules exhibiting eco-corona on the surface of carboxylated polystyrene nano-plastic in the aquatic environment.
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Benzo[a]pyrene and heavy metal ion adsorption on nanoplastics regulated by humic acid: Cooperation/competition mechanisms revealed by molecular dynamics simulations
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Researchers used molecular dynamics simulations to investigate how humic acid regulates the adsorption of the carcinogen benzo[a]pyrene and copper ions onto nanoplastics. They found that polystyrene nanoplastics had the highest capacity for adsorbing the carcinogen, while humic acid formed eco-coronas on nanoplastic surfaces that both hindered direct pollutant binding and created new binding sites for metal ions. The study reveals cooperation and competition mechanisms that govern how nanoplastics interact with multiple contaminants in aquatic environments.
Cation-π mechanism promotes the adsorption of humic acid on polystyrene nanoplastics to differently affect their aggregation: Evidence from experimental characterization and DFT calculation
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Researchers investigated how humic acid and metal ions in natural lake water affect the clumping behavior of polystyrene nanoplastics, finding that a cation-π bonding mechanism — where metal ions bridge humic acid molecules onto the nanoplastic surface — governs whether particles aggregate or remain dispersed, with major implications for their environmental persistence and toxicity.
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Researchers used molecular dynamics simulations to study how microplastics interact with humic acid, a natural organic compound found in soil and water. They found that microplastics disrupted the hydrogen bonding and calcium coordination within humic acid, altering its structure and properties. The study suggests that when microplastics and humic acid combine in the environment, both materials behave differently than they would alone, which could affect pollutant transport in natural systems.
Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution
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Researchers used coarse-grained molecular dynamics simulations to study how nanoplastics interact with hydrophobic environments at the molecular scale. The simulations showed that nanoplastics of different polymer types have distinct interaction strengths with hydrophobic surfaces, which affects their environmental fate and partitioning behavior.
Modelling bionano interactions and potential health risks for environmental nanoplastics: the case of functionalized polystyrene
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Researchers used computer simulations to model how proteins adsorb onto polystyrene nanoplastic surfaces, investigating bionano interactions relevant to potential health risks. The study focused on functionalized polystyrene as a model for environmental nanoplastics. The findings contribute to understanding how nanoplastics interact with biological molecules, which is important for evaluating their toxicological potential.
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When a large batch of papers lands in the Atlas, we read through it and send a short write-up of what stood out.