Mechanistic Insights from Discrete Molecular Dynamics Simulations of Pesticide-Nanoparticle Interactions.

Journal Article (Journal Article)

Nanoscale particles have the potential to modulate the transport, lifetimes, and ultimate uptake of pesticides that may otherwise be bound to agricultural soils. Engineered nanoparticles provide a unique platform for studying these interactions. In this study, we utilized discrete molecular dynamics (DMD) as a screening tool for examining nanoparticle-pesticide adsorptive interactions. As a proof-of-concept, we selected a library of 15 pesticides common in the United States and 4 nanomaterials with likely natural or incidental sources, and simulated all possible nanoparticle-pesticide pairs. The resulting adsorption coefficients derived from DMD simulations ranged over several orders of magnitude, and in many cases were significantly stronger than pesticide adsorption on clay surfaces, highlighting the significance of specific nanoscale phases as a preferential media with which pesticides may associate. Binding was found to be significantly enhanced by the capacity to form hydrogen bonds with slightly hydroxylated fullerols, highlighting the importance of considering the precise nature of weathered nanomaterials as opposed to pristine precursors. Results were compared to experimental adsorption studies using selected pesticides, with a Pearson correlation coefficient of 0.97.

Full Text

Duke Authors

Cited Authors

  • Geitner, NK; Zhao, W; Ding, F; Chen, W; Wiesner, MR

Published Date

  • August 2017

Published In

Volume / Issue

  • 51 / 15

Start / End Page

  • 8396 - 8404

PubMed ID

  • 28686420

Electronic International Standard Serial Number (EISSN)

  • 1520-5851

International Standard Serial Number (ISSN)

  • 0013-936X

Digital Object Identifier (DOI)

  • 10.1021/acs.est.7b01674


  • eng