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61,005 resultsShowing papers similar to Molecular level insight into the different interaction intensity between microplastics and aromatic hydrocarbon in pure water and seawater
ClearMarine Conditions Enhance Acetochlor Adsorption on Biodegradable Microplastics: Mechanistic Insights and Management Implications
Researchers used molecular dynamics simulations and density functional theory to show that polylactic acid biodegradable microplastics adsorb the herbicide acetochlor more strongly in seawater than in freshwater, driven by PLA structural compaction, increased surface area, and salt ions acting as molecular bridges facilitating van der Waals and hydrogen bonding interactions.
Rapidly Predicting Aqueous Adsorption Constants of Organic Pollutants onto Polyethylene Microplastics by Combining Molecular Dynamics Simulations and Machine Learning
Researchers developed a computational method combining molecular simulations with machine learning to rapidly predict how organic pollutants adsorb onto polyethylene microplastics in water. The approach accurately predicted adsorption behavior across different conditions including particle size, water salinity, and pH without requiring time-consuming laboratory experiments. The tool could help environmental scientists more quickly assess how microplastics interact with and transport chemical contaminants in aquatic environments.
NaCl enhances cesium adsorption onto microplastics in seawater: A density functional theory perspective
Researchers used density functional theory (DFT) to investigate how sodium chloride (NaCl) in seawater enhances the adsorption of radioactive cesium onto microplastic surfaces, elucidating molecular-scale mechanisms by which coexisting ions modulate heavy metal-microplastic interactions.
Cation–π Interaction and Salinity Regulate the Bubble-Mediated Transport of Microplastics in the Presence of Aromatic Dissolved Organic Matter
Researchers combined single-molecule force spectroscopy and bulk transport experiments to show that aromatic dissolved organic matter forms an eco-corona on polystyrene microplastics via cation-π interactions, weakening bubble-mediated ejection and promoting aggregation in seawater, while polar PLA microplastics remain colloidally stable and more amenable to vertical atmospheric transport.
Surface functional group dependent enthalpic and entropic contributions to molecular adsorption on colloidal microplastics
This chemistry study measured how different organic molecules (charged and neutral) stick to the surface of various microplastic particles in water, finding that the plastic's surface chemistry strongly influences the strength and nature of these interactions. The work reveals that both electrostatic attraction and water structure at the plastic surface play a role in determining what contaminants microplastics can carry. This matters because microplastics act as "carriers" for other pollutants, and understanding the binding chemistry helps predict which toxins hitchhike with plastics into ecosystems and organisms.
Strong influence of surfactants on virgin hydrophobic microplastics adsorbing ionic organic pollutants
Researchers found that surfactants cause hydrophobic microplastics to adsorb ionic organic pollutants at much higher rates than previously recognized, revealing that the typical assumption of minimal interaction between hydrophobic plastics and hydrophilic contaminants underestimates real-world pollutant uptake. The findings indicate that surfactant ubiquity in environmental waters substantially alters microplastic pollutant-carrying capacity.
An Atomic‐Level Perspective on the interactions between Organic Pollutants and PET particles: A Comprehensive Computational Investigation
Using advanced computational methods, researchers studied how organic pollutants interact with PET microplastic particles at the atomic level. The study found that pollutants bind to PET surfaces mainly through weak intermolecular forces, and that the specific chemical structure of both the pollutant and the plastic surface determines how strongly they attach.
Developing Predictive Models for Carrying Ability of Micro-Plastics towards Organic Pollutants
Researchers developed predictive models for microplastic adsorption of organic pollutants, using quantitative structure-activity relationships to estimate how different polymer types and pollutant properties influence sorption capacity.
Effect of Salinity and Temperature on the Dispersion of Spilled Oil in the Presence of Microplastics
Researchers investigated how salinity and temperature affect the dispersion of spilled oil in seawater when microplastics are present, finding that these environmental variables alter oil droplet behavior and distribution. The results suggest that microplastics complicate oil spill dynamics in ways that vary with ocean conditions.
The interaction mechanism of polystyrene microplastics with pharmaceuticals and personal care products
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.
Prediction of organic compounds adsorbed by polyethylene and chlorinated polyethylene microplastics in freshwater using QSAR
Researchers used QSAR modeling to predict the adsorption behavior of 13 organic compounds onto polyethylene and chlorinated polyethylene microplastics under freshwater conditions, finding that most chemicals exhibited higher adsorption to chlorinated polyethylene than to standard polyethylene.
Effect of pH and salinity on the release of polystyrene microplastics derived dissolved organic matter as revealed by experimental studies and molecular dynamic simulations
Researchers studied how pH and salinity affect the release of dissolved organic matter from polystyrene microplastics as they age in water. They found that higher pH and salinity accelerate the aging of microplastics and increase the release of potentially harmful dissolved substances. Molecular dynamics simulations confirmed these findings, offering important insights into how microplastics behave and release chemicals in different aquatic environments.
Adsorption of some hazardous aromatic hydrocarbons by various pristine and heat-activated aged microplastics as potential pollutant carriers in aquatic environment
Researchers examined how pristine and heat-aged microplastics of four polymer types adsorb hazardous aromatic hydrocarbons, finding that aging significantly altered adsorption capacity. The results demonstrate that weathered microplastics may act as more effective pollutant vectors than pristine particles in aquatic environments.
Investigating the adsorption of organic compounds onto microplastics via experimental, simulation, and prediction methods
This review systematically examined experimental, simulation, and predictive modeling approaches for studying the adsorption of organic compounds onto microplastics, synthesizing findings on how molecular interactions, environmental conditions, and plastic aging affect microplastic vector behavior for organic pollutants.
Insights into adsorption mechanisms of nitro polycyclic aromatic hydrocarbons on common microplastic particles: Experimental studies and modeling
Researchers investigated how nitro polycyclic aromatic hydrocarbons adsorb onto common microplastics, finding that the process is controlled by chemical adsorption and hydrophobic partitioning, with pollutant hydrophobicity being the dominant factor influencing adsorption capacity.
Adsorption of perfluoroalkyl substances on polyamide microplastics: Effect of sorbent and influence of environmental factors
Researchers studied how perfluoroalkyl substances (PFAS), a group of persistent industrial chemicals, bind to polyamide microplastics in water. They found that smaller microplastic particles absorbed dramatically more PFAS than larger ones, and that water chemistry conditions like pH and salinity influenced the process. The findings suggest microplastics can concentrate harmful chemicals and potentially increase human and wildlife exposure to PFAS in contaminated environments.
Sorption of representative organic contaminants on microplastics: Effects of chemical physicochemical properties, particle size, and biofilm presence
This study examined how organic pollutants like flame retardants and industrial chemicals attach to microplastics in saltwater conditions. Smaller microplastic particles absorbed more contaminants per unit weight, and natural biofilms growing on the plastic surfaces changed how much pollution they could carry. The findings help explain how microplastics act as carriers of toxic chemicals through the environment and potentially into the food chain.
Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments
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.
High Salinity Alters the Adsorption Behavior of Microplastics towards Typical Pollutants and the Phytotoxicity of Microplastics to Synechococcus
Researchers studied how high-salinity water, such as that produced by desalination plants, changes the way microplastics interact with other pollutants. They found that elevated salt concentrations altered the adsorption behavior of polyethylene and polystyrene microplastics toward heavy metals and organic pollutants. The study also showed that the combination of high salinity and microplastics was more harmful to marine cyanobacteria than either stressor alone.
Interaction mechanism of triclosan on pristine microplastics
Researchers used computational chemistry to model how the antimicrobial chemical triclosan interacts with five common types of pristine microplastics at the molecular level. They found that triclosan attaches to all microplastic surfaces through physical adsorption rather than chemical bonding, with polyamide showing the strongest attraction. The study provides molecular-level evidence that microplastics can act as carriers for personal care product chemicals in water environments.
Interactions between microplastics and organic compounds in aquatic environments: A mini review
Researchers reviewed the mechanisms of interaction between microplastics and organic compounds in aquatic environments, examining factors related to the plastics themselves, the organic compounds, and environmental conditions. The study found that properties like crystallinity, surface area, and weathering state of microplastics all influence how they adsorb and transport organic pollutants, with implications for environmental and health risk assessments.
Insights into the adsorption of ibuprofen onto polyethylene microplastics using molecular dynamic simulation
Researchers used molecular dynamics simulations combined with laboratory experiments to study how ibuprofen adsorbs onto polyethylene microplastics in water. The study found that van der Waals forces dominate the interaction, with microplastics achieving an adsorption capacity of 0.41 mg/g for ibuprofen, suggesting that microplastics can act as carriers for pharmaceutical pollutants in aquatic environments.
Sorption behaviors of petroleum on micro-sized polyethylene aging for different time in seawater
Researchers found that aging of polyethylene microplastics in seawater over 180 days progressively increased petroleum adsorption capacity, with surface oxidation and roughening from weathering creating more binding sites for hydrocarbon contaminants.
Interfacial quantum chemical characterization of aromatic organic matter adsorption on oxidized microplastic surfaces
Laboratory adsorption experiments combined with density functional theory simulations examined how aging affects polyethylene and polyvinyl chloride microplastics' capacity to adsorb aromatic organic contaminants including benzene, phenol, and naphthalene. Aged MPs showed increased adsorption capacity, with DFT simulations revealing the molecular mechanisms driving surface interaction changes.