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61,005 resultsShowing papers similar to Coarse-Grained Simulations of the Nanoplastic Interaction with Soil Organic Matter
ClearCoarse-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.
Coarse-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.
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.
Coarse-grained molecular dynamics simulations of nanoplastics interacting with a hydrophobic environment in aqueous solution
Researchers used molecular simulations to investigate how nanoplastics interact with abiotic particles like titanium dioxide commonly found in the environment. Understanding nanoplastic aggregation with mineral particles helps predict how these tiny pollutants move and settle in soil and aquatic environments.
A Martini-based coarse-grained soil organic matter model derived from atomistic simulations
Researchers developed a coarse-grained soil organic matter model parametrized within the Martini 3 force field framework, using atomistic simulations from the Vienna Soil Organic Matter Modeler 2 and Swarm-CG parametrization to represent humic substance interactions. They found that the model accurately reproduced key structural and thermodynamic properties relevant to pollutant adsorption, enabling computationally efficient molecular simulations of organic pollutant behavior in soil environments.
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.
Nanoplastic in aqueous environments: The role of chemo-electric properties for nanoplastic-mineral interaction
Researchers studied how nanoplastics — plastic particles smaller than 1 micrometer — stick to common soil minerals underground, finding that simple electrical repulsion is less important than chemical bonding, metal ion bridging, and hydrogen bonds. Understanding these interactions is key to predicting how nanoplastics move through soil and contaminate groundwater.
Interfacial interactions of humic acids with polystyrene nano-plastics in aqueous/ionic environments: a molecular dynamics exploration
Researchers used molecular dynamics simulations to investigate how humic acid molecules interact with carboxylated polystyrene nanoplastics in water, finding that humic substances form an eco-corona on the nanoplastic surface that alters its environmental behavior and potential toxicity.
Unraveling the interfacial fate of nanoplastics in soil: proteomics and molecular dynamics decipher the protein corona governed by surface functionalization
This study used proteomics and molecular dynamics simulations to examine how soil proteins coat nanoplastics — forming what is called a 'protein corona' — and how that coating changes depending on the nanoplastic's surface chemistry. The protein corona affects how nanoplastics move through soil and interact with living organisms, making this research important for understanding the true environmental fate of nanoplastics once they enter land ecosystems.
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.
Quantitative Linking of Nanoscale Interactions to Continuum-Scale Nanoparticle and Microplastic Transport in Environmental Granular Media
Researchers successfully linked the atomic-scale forces between plastic nanoparticles and sand grains to predictions of how those particles move through soil and groundwater at larger scales. This advances the ability to model microplastic transport in the environment, which is important for assessing contamination of drinking water sources.
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.
Understanding the structure, distribution, and retention of nanoplastics in montmorillonite nanopore by multi-scale computational simulations
Researchers investigated the structure, distribution, and retention mechanisms of nanoplastics in montane stream sediments, finding that nanoplastic particles preferentially accumulated in fine-grained sediment fractions and that organic matter coating enhanced retention.
Molecular-LevelInsights into the Influence of NaturalOrganic Matter on Nanoplastic-Small Molecule Emerging ContaminantInteractions
Researchers found that natural organic matter significantly alters the interaction dynamics between polystyrene nanoplastics and multiple small-molecule emerging contaminants including PCBs, bisphenol S, DDT, and PFOS in aquatic systems, using molecular-level analysis to reveal the mechanistic influence.
Micro- and nanoplastics retention in porous media exhibits different dependence on grain surface roughness and clay coating with particle size
Researchers found that grain surface roughness and clay coatings affect the retention of microplastics and nanoplastics in porous media differently depending on particle size, with nanoplastics behaving oppositely to microplastics in certain soil conditions — complicating predictions of plastic transport in groundwater systems.
The individual transport, cotransport and immobilization with solar pyrolysis biochar of microplastics and plasticizer in sandy soil
Researchers tracked the individual transport, co-transport, and immobilization of microplastics in porous media, finding that plastic particle behavior differs significantly depending on surface charge and pore structure interactions. The results improve predictions of where microplastics migrate and accumulate in soils and aquifers.
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.
Molecular-Level Insights into the Influence of Natural Organic Matter on Nanoplastic-Small Molecule Emerging Contaminant Interactions
Researchers found that natural organic matter significantly alters the interactions between polystyrene nanoplastics and multiple co-occurring emerging contaminants including PCBs, bisphenol S, DDT, and PFOS in aquatic environments, with molecular-level simulations revealing the mechanistic basis for these changes.
A meta-analysis of nanomaterial and nanoplastic fate in small column experiments and implications for fate in soils
This meta-analysis pools data from column experiments to understand how nanoplastics behave and move through soil. The findings help predict where nanoplastics end up in the ground, which matters for human health because these particles can leach into groundwater or be taken up by crops growing in contaminated soil.
Effects of Nanoplastics on Lipid Membranes and Vice Versa: Insights from All-Atom Molecular Dynamics Simulations
Researchers used molecular dynamics simulations to study how polyethylene nanoplastics interact with cell membrane models. They found that the mechanical properties of the lipid membrane, rather than the nanoplastic structure, primarily determine whether particles can penetrate cells. The study suggests that more flexible biological membranes may be more susceptible to nanoplastic penetration, providing insight into how these particles could enter living cells.
Effects of polyethylene microplastics on cell membranes: A combined study of experiments and molecular dynamics simulations
Researchers combined laboratory experiments with molecular dynamics simulations to study how polyethylene microplastics interact with cell membranes. They found that nanoscale plastic particles can penetrate and disrupt cell membrane structure, causing leakage and potentially leading to cell damage. The study provides a detailed molecular-level understanding of one of the fundamental ways microplastics may harm living cells.
Using colloidal AFM probe technique and XDLVO theory to predict the transport of nanoplastics in porous media
Researchers used atomic force microscopy to directly measure forces between individual nanoplastics and soil porous media, finding that surface chemistry (amino vs. carboxyl modification) strongly controlled nanoplastic transport, with results better predicted by direct force measurements than by theoretical models alone.
Distinguishing the nanoplastic–cell membrane interface by polymer type and aging properties: translocation, transformation and perturbation
Molecular simulations revealed that nanoplastic behavior at cell membranes differs significantly by polymer type and aging state, with distinct patterns of membrane translocation, transformation, and disruption. Aged nanoplastics showed altered interaction dynamics compared to pristine particles, suggesting weathering changes ecotoxicological risk.