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Papers
20 resultsShowing papers similar to Coarse-grained molecular dynamics simulations of nanoplastics interacting with a hydrophobic environment in aqueous solution
ClearCoarse-Grained Simulations of the Nanoplastic Interactionwith Soil Organic Matter
Researchers used coarse-grained molecular simulations to investigate how nanoplastics interact with soil organic matter at the molecular level, finding that nanoplastic particle properties strongly influence their binding behavior and ecological risk in terrestrial ecosystems.
Coarse-Grained Simulations of the Nanoplastic Interaction with Soil Organic Matter
Researchers used microsecond coarse-grained molecular dynamics simulations with the Martini 3 force field to investigate how nanoplastic polymers including polyethylene and poly(ethylene oxide) interact with humic substances representing soil organic matter, revealing molecular-level binding behaviors relevant to nanoplastic fate in terrestrial ecosystems.
Molecular modeling to elucidate the dynamic interaction process and aggregation mechanism between natural organic matters and nanoplastics
Researchers used molecular modeling to understand how nanoplastics interact with natural organic matter found in water environments. They found that the chemical properties of both the plastic surface and the organic molecules determined whether they clumped together or remained dispersed. The study provides new molecular-level insights into how nanoplastics behave and spread in natural water systems, which is important for predicting their environmental fate.
MARTINI Coarse-Grained Models of Polyethylene and Polypropylene
Researchers developed coarse-grained molecular dynamics models for polyethylene and polypropylene polymers using the MARTINI framework, providing computational tools for simulating microplastic behavior and interactions at the molecular scale.
Interaction between microplastics and humic acid and its effect on their properties as revealed by molecular dynamics simulations
Researchers used molecular dynamics simulations to study how microplastics interact with humic acid, a natural organic compound found in soil and water. They found that microplastics disrupted the hydrogen bonding and calcium coordination within humic acid, altering its structure and properties. The study suggests that when microplastics and humic acid combine in the environment, both materials behave differently than they would alone, which could affect pollutant transport in natural systems.
Influence of shape on heteroaggregation of model microplastics: a simulation study
Researchers used molecular dynamics simulations to show that microplastic particle shape strongly influences how they aggregate with organic matter, finding that smooth spherical particles form compact aggregates with weak bonds while sharp-edged shapes form fractal structures with stronger connections that are more resistant to shear flow.
Coarse-grained simulations of the nanoplastic interaction with soil organic matter
Researchers employed microsecond coarse-grained molecular dynamics simulations using the Martini 3 force field to investigate how nanoplastic polyethylene and polyethylene oxide chains interact with humic substances as soil organic matter proxies. They found that polymer polarity, soil organic matter composition, and environmental pH all govern nanoplastic-soil interactions, with low pH promoting humic substance dispersion and enhanced surface coverage of polyethylene nanoparticles.
New Insights into the Formation of Aggregates of Bidisperse Nano- and Microplastics in Water Based on the Analysis of In Situ Microscopy and Molecular Simulation
Researchers combined microscopy and molecular simulations to study how nano- and microplastic particles of different sizes clump together in water. They found that mixing particle sizes delays the onset of rapid aggregation but does not change the overall growth pattern. The findings help explain how plastic particles behave in salty water like oceans and wastewater, which is important for designing effective removal strategies.
Prediction of nanoplastics aggregation in wastewaters
Researchers modeled how nanoplastic particles from degraded plastic waste aggregate in wastewater under different conditions. Understanding aggregation behavior is key to predicting how nanoplastics move through water treatment systems and ultimately whether they reach drinking water sources.
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.
Heterogeneous aggregation of microplastics and mineral particles in aquatic environments: Effects of surface functional groups, pH, and electrolytes
Researchers studied how microplastics clump together with soil and rock minerals in water, finding that positively charged minerals bound to plastic particles nearly three times more effectively than clay minerals, and that low pH and calcium ions dramatically accelerated aggregation. Understanding these dynamics helps predict where microplastics will settle or stay suspended in rivers, lakes, and aquifers.
Heteroaggregation and deposition behaviors of carboxylated nanoplastics with different types of clay minerals in aquatic environments: Important role of calcium(II) ion-assisted bridging
This study examined how nanoplastics interact with common clay minerals found in water, which affects how far the plastic particles can travel through the environment. Calcium and other positively charged ions act as bridges that cause nanoplastics to clump together with clay and settle out of water more quickly. Understanding this process is important because it determines whether nanoplastics stay suspended in drinking water sources or settle into sediments where they can affect bottom-dwelling organisms.
Nanoplastics display strong stability in aqueous environments: Insights from aggregation behaviour and theoretical calculations
Nanoplastics released into aquatic environments were found to be highly stable and resist aggregation and settling under many conditions, meaning they can persist and disperse widely rather than quickly sinking. This environmental stability makes nanoplastics particularly concerning as long-lived and mobile contaminants in water systems.
Pollution caused by nanoplastics: adverse effects and mechanisms of interaction via molecular simulation
This review used molecular simulation techniques to examine how nanoplastics interact with biological membranes and proteins, finding that NPs alter lipid membrane organization and protein secondary structure, potentially disrupting digestion and nutrient absorption in the gastrointestinal system. The review synthesized evidence that NPs can also adsorb environmental contaminants and potentiate their toxicity through synergistic mechanisms.
Synthesis of metal-doped nanoplastics and their utility to investigate fate and behaviour in complex environmental systems
Researchers developed a method to synthesize metal-doped nanoplastics that use an entrapped metal tracer for easy detection in complex environmental systems, demonstrating in wastewater treatment simulations that over 98% of nanoplastics associate with sewage sludge — providing a robust tool for studying nanoplastic fate and transport in real-world environments.
The environmental fate of nanoplastics: What we know and what we need to know about aggregation
Researchers systematically analyzed experimental studies on nanoplastic aggregation behavior, evaluating the environmental relevance of 377 solution chemistries and 163 particle models. The study found that commonly used polymer latex spheres do not accurately represent real-world nanoplastics, and suggests that incidentally produced nanoplastics may be more sensitive to heteroaggregation than previously expected.
Aggregation dynamics of nanoplastics: insights through real world waste
Researchers studied the aggregation behavior of nanoplastics generated from real-world plastic waste rather than synthetic laboratory particles. The study found that PET and polystyrene nanoplastics sourced from discarded bottles and packaging exhibited distinct colloidal behaviors in aquatic conditions, providing more realistic insights into how nanoplastics behave in natural environments.
Effect of deposition, detachment and aggregation processes on nanoparticle transport in porous media using Monte Carlo simulations
Researchers developed a 3D computational model to study how engineered nanoparticles move through porous soil and sediment, accounting for deposition, detachment, and aggregation. Similar models can be applied to understand how nanoplastics and small microplastics move through groundwater systems.
Understanding the stability of nanoplastics in aqueous environments: effect of ionic strength, temperature, dissolved organic matter, clay, and heavy metals
This study examined how environmental factors including ionic strength, temperature, dissolved organic matter, and clay affect the stability and aggregation of nanoplastics in water, finding that these conditions significantly influence particle behavior. Understanding nanoplastic stability is critical for predicting their fate, transport, and bioavailability in aquatic systems.
Mechanistic insights into PVC microplastic adsorption on montmorillonite: A first-principles approach toward pollution control
Researchers used computational modeling to study how PVC microplastic fragments interact with montmorillonite clay, a common soil mineral. The simulations revealed that vinyl chloride molecules adsorb onto clay surfaces through weak noncovalent interactions rather than chemical bonding, providing mechanistic insights that could inform the development of clay-based approaches for microplastic remediation in contaminated water and soil.