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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation

CPP 22.18: Poster

Wednesday, March 24, 2021, 16:30–18:30, CPPp

Coarse-grained MD simulations of nanoplastic particles interacting with a non-polar environment in aqueous solution — •Lorenz Dettmann, Ashour Ahmed, and Oliver Kühn — University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock

Plastic waste in form of small particles is an emerging threat for marine and terrestrial ecosystems. Little is known about the fate and potential impacts of plastic nanoparticles in the environment. In this work, an attempt for understanding the molecular level interaction behavior between nanoplastics (NPs) and non-polar environments in aqueous solution is introduced. Here, NPs are simulated with different polymers, namely polyethylene oxide (PEO), polyethylene (PE), polypropylene (PP) and polystyrene (PS). On the other hand, carbon nanotubes (CNTs) are used to mimic non-polar environmental molecular systems. Moreover, hydrophobicity of CNTs is modified by introducing different hydrophobic and hydrophilic functional groups into the inner surface of CNTs. The interaction of the modeled NPs with bare and modified CNTs in the presence of water is investigated via MARTINI force field based coarse-grained molecular dynamics simulations. The results show that hydrophobic polymers have a relatively strong affinity to CNTs, especially PE. The hydrophobic functional groups introduced into CNTs increased the interaction between hydrophobic polymers and CNTs. In contrast, PEO showed the lowest affinity towards CNTs. Therefore, one can expect that hydrophobic polymers have a higher tendency to accumulate at non-polar environmental molecular systems.