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61,005 resultsShowing papers similar to Insights into the adsorption of ibuprofen onto polyethylene microplastics using molecular dynamic simulation
ClearAdsorption 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.
The Sword of Damocles: Microplastics and the molecular dynamics of sulfamonomethoxine revealed
Researchers studied how three types of microplastics interact with the antibiotic sulfamonomethoxine in water using molecular dynamics simulations and laboratory experiments. They found that polyamide had the strongest adsorption capacity while polyethylene terephthalate formed the most stable bonds with the antibiotic. The findings help explain how different microplastics can act as carriers for pharmaceutical pollutants in aquatic environments.
The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach
Researchers used computer simulations to study how microplastics interact with common antibiotics at the molecular level. They found that polystyrene microplastics had a stronger ability to adsorb antibiotics than polypropylene, and that aging of the plastic surfaces enhanced adsorption capacity. The study provides evidence that microplastics can serve as carriers for antibiotic pollutants in the environment, potentially spreading contamination further.
Sorption of pharmaceuticals on the surface of microplastics
Researchers tested the ability of four common microplastic types to adsorb nine pharmaceutical compounds frequently found as water pollutants. They found that sorption involved both hydrophobic and electrostatic interactions, but under natural environmental conditions the binding was relatively weak. The study suggests that while microplastics can interact with pharmaceutical residues, their role as carriers of these contaminants in real aquatic environments may be more limited than previously assumed.
Adsorption of a diverse range of pharmaceuticals to polyethylene microplastics in wastewater and their desorption in environmental matrices
Researchers investigated how polyethylene microplastics adsorb pharmaceuticals in municipal wastewater and release them in environmental and biological fluids. They found that drug adsorption depended heavily on the compound's charge and hydrophobicity, with cationic and hydrophobic drugs adsorbing most readily. The study suggests that microplastics could act as vectors for certain pharmaceuticals, potentially transporting them through waterways and into organisms.
Adsorption of tetracyclines onto polyethylene microplastics: A combined study of experiment and molecular dynamics simulation
The adsorption of three tetracycline antibiotics (TC, CTC, and OTC) onto polyethylene microplastics was studied in aqueous solution through a combination of batch experiments and computational modeling. Results showed that hydrophobic interactions and surface properties of PE microplastics drive tetracycline adsorption, contributing to antibiotic accumulation on environmental plastic debris.
Adsorption mechanism of cefradine on three microplastics: A combined molecular dynamics simulation and density functional theory calculation study
Using computer simulations, researchers studied how the antibiotic cefradine attaches to three common types of microplastics (polyamide, polyethylene, and polypropylene). Hydrogen bonding was the main force driving antibiotic attachment to polyamide, while weaker forces dominated for the other plastics. This helps explain how microplastics can carry antibiotics through water environments, potentially contributing to antibiotic resistance that threatens human health.
Adsorption of Macrolide Antibiotics and a Metabolite onto Polyethylene Terephthalate and Polyethylene Microplastics in Aquatic Environments
Researchers studied how four macrolide antibiotics and a metabolite adsorb onto polyethylene terephthalate and polyethylene microplastics in water. They found that antibiotic adsorption followed a linear model, with PET showing higher adsorption capacity than polyethylene. The study suggests that microplastics in aquatic environments may serve as carriers for antibiotics, potentially affecting how these pharmaceutical pollutants are distributed in water systems.
Deciphering amino acid adsorption on PVC surface: insights from molecular dynamics and PMF calculations
Molecular dynamics simulations were used to model how individual amino acids adsorb onto PVC plastic surfaces, providing atomic-level insight into how proteins and biological molecules interact with a ubiquitous plastic pollutant. Understanding these interactions is relevant to assessing how microplastics may alter the behavior of biomolecules once ingested by organisms, with implications for understanding the biological effects of plastic exposure.
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.
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.
Combined experimental and molecular dynamics removal processes of contaminant phenol from simulated wastewater by polyethylene terephthalate microplastics
Researchers examined how polyethylene terephthalate (PET) microplastics adsorb phenol from wastewater, finding that aged PET had the best removal efficiency while modified PET had the highest maximum adsorption capacity, with molecular dynamics simulations confirming the mechanisms involved.
Sorption of pharmaceuticals over microplastics’ surfaces: interaction mechanisms and governing factors
Researchers reviewed the sorption mechanisms by which pharmaceuticals interact with microplastic surfaces in the environment. The study found that electrostatic interactions, hydrogen bonding, and hydrophobic forces are the primary mechanisms governing pharmaceutical adsorption onto microplastics, suggesting that microplastics can serve as vectors for transporting pharmaceutical contaminants through ecosystems.
A Thermodynamic Approach for Assessing the Environmental Exposure of Chemicals Absorbed to Microplastic
Researchers used thermodynamic and multimedia modeling to assess how microplastics influence the transport and bioavailability of persistent toxic substances in marine environments. The study suggests that chemicals with high hydrophobicity may partition to polyethylene microplastic, but overall, microplastic is likely of limited importance as a vector for delivering toxic substances to marine organisms compared to other exposure pathways.
Sorption of sulfamethazine onto different types of microplastics: A combined experimental and molecular dynamics simulation study
The sorption of sulfamethazine (a veterinary antibiotic) onto different microplastic polymer types was studied through laboratory experiments and molecular dynamics simulations, revealing that sorption kinetics and binding strength varied by polymer type and antibiotic concentration. The findings help predict how microplastics in agricultural waterways contaminated with livestock antibiotics could transport these drugs in the environment.
Microplastics Alter the Distribution and Toxic Potentialof Typical Pharmaceuticals in Aqueous Solutions: Mechanisms and TheoryCalculations
Researchers studied how polystyrene microplastics interact with pharmaceuticals carrying different functional groups (naproxen, bezafibrate, norfloxacin, ibuprofen) using sorption experiments and density functional theory calculations. Sorption capacity varied by pharmaceutical type (highest for naproxen), with hydrophobic partitioning and π-π interactions as key mechanisms, altering the aquatic risk profile of each drug.
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.
Sorption of selected pharmaceutical compounds on polyethylene microplastics: Roles of pH, aging, and competitive sorption
Researchers found that polyethylene microplastics adsorb pharmaceutical compounds including an antibiotic, a beta-blocker, and an antidepressant, with sorption capacity influenced by pH, aging of the plastic, and competition between compounds — raising concern about microplastics as carriers of pharmaceuticals in aquatic environments.
Sorption kinetics, isotherms and molecular dynamics simulation of 17β-estradiol onto microplastics
Researchers investigated the adsorption of the endocrine disruptor 17-beta-estradiol onto three common microplastics using kinetic experiments and molecular dynamics simulations, finding that hydrophobic interactions drive sorption and that polymer type significantly influences adsorption capacity.
Sorption of three common nonsteroidal anti-inflammatory drugs (NSAIDs) to microplastics
This study investigated the adsorption of three common nonsteroidal anti-inflammatory drugs (NSAIDs) onto microplastics, finding that polymer type, drug properties, and environmental conditions all influenced sorption capacity. The results suggest microplastics can act as vectors for pharmaceutical contaminants in aquatic environments.
Sorption behavior of oxytetracycline on microplastics and the influence of environmental factors in groundwater: Experimental investigation and molecular dynamics simulation
This study examined how oxytetracycline antibiotic adsorbs onto different types of microplastics and how environmental factors such as pH, salinity, and UV exposure influence sorption behavior. The findings indicate microplastics can act as vectors transporting antibiotics through aquatic environments.
Sorption and desorption of selected pharmaceuticals by polyethylene microplastics
Researchers tested the sorption and desorption of three pharmaceuticals — sulfamethoxazole, propranolol, and sertraline — onto polyethylene microplastics in water, finding that all three compounds sorbed to the plastic surface and were only partially released over time. The results suggest microplastics can act as vectors for pharmaceutical compounds in aquatic environments, potentially affecting their bioavailability.
Mini Review on Recent Advances of the Adsorption Mechanism Between Microplastics and Emerging Contaminants for Conservation of Water
This mini-review examines the adsorption mechanisms between microplastics and emerging contaminants such as pharmaceuticals, highlighting how physicochemical properties like hydrophobicity and pH influence pollutant uptake onto different polymer types. The review synthesizes recent advances relevant to understanding how microplastics act as vectors for pharmaceutical contaminants in aquatic environments.
Microplastics Alter the Distribution and Toxic Potential of Typical Pharmaceuticals in Aqueous Solutions: Mechanisms and Theory Calculations
Researchers studied how polystyrene microplastics interact with common pharmaceutical drugs in water and found that the plastics can absorb these medications, altering their distribution and potentially increasing environmental toxicity. The strength of absorption varied depending on the chemical properties of each drug, with some binding much more readily to microplastics than others. The findings highlight that microplastics may act as carriers for pharmaceutical pollutants, complicating efforts to assess water contamination risks.