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MARTINI Coarse-Grained Models of Polyethylene and Polypropylene
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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.
The understanding of the interaction of nanoplastics with living organisms is crucial both to assess the health hazards of degraded plastics and to design functional polymer nanoparticles with biomedical applications. In this paper, we develop two coarse-grained models of everyday use polymers, polyethylene (PE) and polypropylene (PP), aimed at the study of the interaction of hydrophobic plastics with lipid membranes. The models are compatible with the popular MARTINI force field for lipids, and they are developed using both structural and thermodynamic properties as targets in the parametrization. The models are then validated by showing their reliability at reproducing structural properties of the polymers, both linear and branched, in dilute conditions, in the melt, and in a PE-PP blend. PE and PP radius of gyration is correctly reproduced in all conditions, while PE-PP interactions in the blend are slightly overestimated. Partitioning of PP and PE oligomers in phosphatidylcholine membranes as obtained at CG level reproduces well atomistic data.
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Coarse-Grained Simulations of the Nanoplastic Interaction with Soil Organic Matter
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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.
Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution
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Researchers used coarse-grained molecular dynamics simulations to study how nanoplastics interact with hydrophobic environments at the molecular scale. The simulations showed that nanoplastics of different polymer types have distinct interaction strengths with hydrophobic surfaces, which affects their environmental fate and partitioning behavior.
Coarse-grained molecular dynamics simulations of nanoplastics interacting with a hydrophobic environment in aqueous solution
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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.
Synthesis of model polyethylene particles for the study of nanoplastics in the oceans
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Researchers synthesized model polyethylene nanoplastic particles to serve as reference materials for studying the behavior and fate of nanoplastics in ocean environments, addressing the gap created by the lack of standardized particles representative of naturally fragmented marine plastic debris.
Coarse-Grained Simulations of the Nanoplastic Interactionwith Soil Organic Matter
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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.
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When a large batch of papers lands in the Atlas, we read through it and send a short write-up of what stood out.