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Unveiling the adsorption mechanism of perfluorooctane sulfonate onto polypropylene nanoplastics: A combined theoretical and experimental investigation
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Researchers combined computer simulations with lab experiments to understand how PFOS, a widespread "forever chemical," attaches to polypropylene nanoplastic particles in water. They found that PFOS binds readily to the plastic surface, and the resulting combination moves more easily through water than the plastic particle alone, making it potentially more dangerous. Changes in water acidity (pH) can affect how much PFOS sticks to the plastic, influencing how these pollutants travel together through the environment.
Polypropylene (PP) is a key component of nanoplastics detected globally in water, which can carry pollutants through co-transport. In this regard, the co-transport of perfluoroalkyl substances (PFAS) by nanoplastics (NPs) raises significant concern, as NPs can act as vectors that enhance PFAS uptake and bioaccumulation in organisms during co-exposure. In this context, research has shown interactions between NPs and PFAS, but the adsorption mechanism remains still unclear. In this work, a powerful synergic approach combining several computational and experimental techniques has been used to unveil the adsorption mechanism of perfluorooctanesulfonate (PFOS), which is one of the most widespread contaminants of emerging concerns (CECs) on PP nanoparticles. According to our DFT results, PFOS adsorbs onto the outer and inner surface of the nanoparticle, with a maximum adsorption energy of ≈ 18 kcal/mol and an adsorption mechanism mainly governed by dispersion forces between the two fragments. Batch experiments have confirmed that PFOS rapidly adsorbs on PP nanoparticle, showing that pH can reduce the adsorption capacity thus affecting the co-transport. Moreover, the dipole moment of the PFOS-nanoparticle complex has been found to be significantly larger as compared to the bare nanoparticle, resulting in a more pronounced transport in aqueous environment and making the PFOS-PP nanoparticle complex much more dangerous than the bare PP nanoparticle. Altogether, our results allowed us to disentangle the adsorption mechanism of PFAS on PP nanoparticles, which is a fundamental step to understand the co-occurrence of such dangerous pollutants in environmental matrices, as well as to obtain new information for toxicity and risk-models development.
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Polypropylene nanoplastics as PFAS carriers: A computational study of the adsorption mechanism
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Researchers used computational modeling to investigate how per- and polyfluoroalkyl substances (PFAS) adsorb onto polypropylene nanoplastics in aquatic environments. They found that the adsorption is primarily driven by dispersion forces between the PFAS fluorinated chains and the plastic polymer, with the nanoplastic flexing locally to maximize contact with the contaminant molecules. The study suggests that polypropylene nanoplastics can effectively carry a range of PFAS compounds, potentially increasing their bioaccumulation in organisms during co-exposure.
Molecular-Scale Insights into the Interactions between Perfluoroalkyl Substances and Polyethylene
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Scientists found that tiny plastic particles called microplastics can strongly attract and hold onto toxic "forever chemicals" called PFAS, which are already found in drinking water and food. This means microplastics in our environment could act like sponges that collect these harmful chemicals and potentially transport them to new places, including into our bodies. The research helps explain why these two types of pollution might work together to create bigger health risks than either one alone.
Adsorption of PFAS onto secondary microplastics: A mechanistic study
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Researchers studied how PFAS (toxic "forever chemicals") attach to microplastics that form when PET water bottles break down in the environment. They found that PFAS bonds to these microplastic surfaces within hours in both fresh and salt water, meaning microplastics can act as carriers for these harmful chemicals. This is concerning because people may be exposed to both microplastics and the dangerous chemicals hitchhiking on them through contaminated water.
Mechanistic Insights into PFAS Adsorption on Microplastics: Effects of Contaminant Properties and Water Chemistry
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Researchers investigated how two widely detected PFAS compounds, PFOS and PFOA, adsorb onto five common types of microplastics in aquatic environments. The study found that contaminant properties and water chemistry significantly influence adsorption behavior, confirming that microplastics can serve as carriers for PFAS transport in waterways.
Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates
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This review summarizes recent computer modeling research on how PFAS, sometimes called "forever chemicals," stick to various materials, which could help develop better cleanup methods. While focused on PFAS rather than microplastics, both are persistent environmental pollutants that resist breakdown and accumulate in the body. Understanding how these chemicals interact with surfaces at the molecular level could lead to more effective ways to remove them from contaminated water and soil.
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