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Hydrophobic functionalization of activated carbon for polystyrene microplastic adsorption: A multiscale computational study
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Scientists used computer simulations to design a water filter material that grabs onto polystyrene microplastics, tiny plastic bits found in water supplies. They found that coating carbon filters with a water repelling chemical (CF3) worked best, since it wasn't competing with water molecules for space. This computational insight could help engineers build better filters to remove microplastics from our drinking water in the future.
Polystyrene microplastics (PS) are emerging contaminants of increasing environmental concern owing to their persistence and widespread distribution in aquatic ecosystems. In this study, the adsorption behavior of PS on graphene nanosheets functionalized with hydroxyl (–OH), carboxyl (–COOH), and trifluoromethyl (–CF₃) groups was systematically investigated using a multiscale computational approach combining density functional theory (DFT), grand canonical Monte Carlo (GCMC), and molecular dynamics (MD) simulations. The results demonstrate that surface functionalization markedly affects PS adsorption by modifying the electronic characteristics of the graphene surface and the nature of adsorbate–surface interactions. DFT calculations revealed that COOH-functionalized graphene exhibits the strongest intrinsic affinity toward PS. However, GCMC simulations showed that its adsorption capacity is significantly diminished in aqueous environments because of competitive water adsorption and hydration-layer formation. In contrast, the hydrophobic CF₃-functionalized surface achieved the highest PS uptake by minimizing water competition and maximizing the availability of adsorption sites. “MD simulations further indicated that PS diffusion is highest in the CF₃-functionalized AC model, whereas lower mobility was observed particularly in the OH-functionalized system, demonstrating that surface functionalization and structural accessibility influence PS dynamics within the modeled porous structures .These findings highlight the critical role of water-mediated effects in governing microplastic adsorption and identify CF₃ functionalization as an effective strategy for enhancing PS removal. The study provides molecular-level insights that can guide the rational design of advanced carbon-based adsorbents for water purification applications.
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Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments
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Researchers used molecular dynamics simulations to study how pollutants attach to the surface of microscopic plastic particles in water at the atomic level. They found that the type of plastic material and the specific pollutant involved significantly influenced the strength and nature of the adsorption process. The study demonstrates that computer simulations can complement traditional lab experiments to better understand how microplastics interact with contaminants in aquatic environments.
Efficient microplastic precursor capture using transition metal-functionalised hBN-cyclic[3]anthracene frameworks
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Scientists used computer simulations to design a special material that can grab onto the building blocks of microplastics (tiny chemical precursors found in water) before they turn into the plastic particles we're increasingly worried about in our food and water. By adding iron to a mesh-like material made of boron, nitrogen, and carbon rings, they found it could trap these harmful chemicals especially well and then be easily cleaned and reused. While this is still early-stage lab research (not yet tested in real water systems), it points toward a promising future tool for filtering pollutants before they become the microplastics that end up in our bodies.
The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products
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Computational chemistry methods including force field and density functional theory calculations were used to characterize how polystyrene microplastics interact with co-occurring pharmaceuticals and other organic water pollutants, revealing hydrophobic and pi-pi stacking interactions as dominant adsorption mechanisms. The modeling provides mechanistic insight into microplastics' role as vectors for organic contaminant transport in aquatic environments.
The suitability and mechanism of polyaluminum-titanium chloride composite coagulant (PATC) for polystyrene microplastic removal: Structural characterization and theoretical calculation
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Researchers developed a new coagulant (a chemical that clumps particles together for removal) that effectively removes polystyrene microplastics from water. The composite coagulant worked better than standard water treatment chemicals across a wider range of water conditions, using hydrogen bonding to capture the plastic particles. This technology could improve drinking water treatment plants' ability to filter out microplastics before water reaches consumers.
Molecular Mechanisms Governing the Adsorption, Deposition, and Removal of Environmentally Aged Microplastics by Engineered Surfaces
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Scientists figured out how tiny plastic particles that have been weathered in the environment stick to different surfaces, then used this knowledge to create a new material that can remove over 92% of these microplastics from water. This breakthrough could lead to better filters and cleanup systems to remove microplastics from drinking water and the environment. Since microplastics are found everywhere from our food to our bloodstream, having effective ways to remove them could help protect human health.
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