We can't find the internet
Attempting to reconnect
Something went wrong!
Hang in there while we get back on track
Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution
AI summary Read the abstract
This is a duplicate entry for a study using coarse-grained molecular dynamics simulations to investigate how nanoplastics interact with hydrophobic environments at the molecular scale. Different polymer types showed distinct interaction strengths with hydrophobic surfaces, affecting how nanoplastics behave in the environment.
Nanoplastics (NPs) are emerging threats for marine and terrestrial ecosystems, but little is known about their fate in the environment at the molecular scale. In this work, coarse-grained molecular dynamics simulations were performed to investigate nature and strength of the interaction between NPs and hydrophobic environments. Specifically, NPs were simulated with different hydrophobic and hydrophilic polymers while carbon nanotubes (CNTs) were used to mimic surface and confinement effects of hydrophobic building blocks occurring in a soil environment. The hydrophobicity of CNTs was modified by introducing different hydrophobic and hydrophilic functional groups at their inner surfaces. The results show that hydrophobic polymers have a strong affinity to adsorb at the outer surface and to be captured inside the CNT. The accumulation within the CNT is even increased in presence of hydrophobic functional groups. This contribution is a first step towards a mechanistic understanding of a variety of processes connected to interaction of nanoscale material with environmental systems. Regarding the fate of NPs in soil, the results point to the critical role of the hydrophobicity of NPs and soil organic matter (SOM) as well as of the chemical nature of functionalized SOM cavities/voids in controlling the accumulation of NPs in soil. Moreover, the results can be related to water treatment technologies as it is shown that the hydrophobicity of CNTs and functionalization of their surfaces may play a crucial role in enhancing the adsorption capacity of CNTs with respect to organic compounds and thus their removal efficiency from wastewater.
More Papers Like This
Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution
AI summary Read the abstract
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
AI summary Read the abstract
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.
Coarse-Grained Simulations of the Nanoplastic Interactionwith Soil Organic Matter
AI summary Read the abstract
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
AI summary Read the abstract
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.
MARTINI Coarse-Grained Models of Polyethylene and Polypropylene
AI summary Read the abstract
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.
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.