We can't find the internet
Attempting to reconnect
Something went wrong!
Hang in there while we get back on track
Adsorption mechanism of cefradine on three microplastics: A combined molecular dynamics simulation and density functional theory calculation study
AI summary Read the abstract
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.
Microplastics and antibiotics are receiving increasing attention as two emerging pollutants in the aquatic ecosystem. The absorption of antibiotics by microplastics can potentially intensify their impact on marine organisms and human health. However, the detailed mechanisms underlying this interaction remain to be elucidated. Through molecular dynamics (MD) simulations and density functional theory (DFT) calculations, this study investigated the adsorption of cefradine (CED) onto three typical microplastics (MPs)-polyethylene (PE), polypropylene (PP), and polyamide (PA). The results of the molecular dynamics simulations showed that the interaction energy between CED and microplastics followed the order of PA-CED > PP-CED > PE-CED, indicating that PA microplastics had the highest adsorption capacity for CED antibiotics. The total energy contribution of the microplastics-cefradine (MPs-CED) systems suggested that the van der Waals and electrostatic interactions were the two primary mechanisms for the adsorption of CED by these three microplastics. In DFT calculations, the adsorption of CED on PA was found to be significantly influenced by both electrostatic and van der Waals effects, while the main driving force in the adsorption of PE and PP is van der Waals effect. In addition, IGMH analysis and AIM topological analysis confirmed that the adsorption of CED on PA relied heavily on the synergistic effect of hydrogen bonding and the van der Waals effect. The findings of this study validate the results obtained from molecular dynamics simulations, laying a foundation for a comprehensive exploration of the interaction mechanisms between microplastics and organic pollutants by integrating MD simulations and DFT calculations.
More Papers Like This
The Sword of Damocles: Microplastics and the molecular dynamics of sulfamonomethoxine revealed
AI summary Read the abstract
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.
Adsorption of tetracyclines onto polyethylene microplastics: A combined study of experiment and molecular dynamics simulation
AI summary Read the abstract
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.
The role of microplastics as vectors of antibiotic contaminants via a molecular simulation approach
AI summary Read the abstract
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 sulfamethazine onto different types of microplastics: A combined experimental and molecular dynamics simulation study
AI summary Read the abstract
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.
Insights into the adsorption of ibuprofen onto polyethylene microplastics using molecular dynamic simulation
AI summary Read the abstract
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.
Research digests by email
When a large batch of papers lands in the Atlas, we read through it and send a short write-up of what stood out.