Interactions of Cyclodextrin-based Nanopesticides with and near Environmental Surfaces: Unraveling Assembly, Transport, and Adsorption Dynamics

Modern agriculture relies on pesticides to protect crops and maintain stable yields. Developments in nanotechnology are changing the ways pesticides are formulated. Nano-based approaches offer targeted pest control, sustained release, and improved stability compared to conventional products. However, it is important to understand how pesticide-bearing nanoparticles behave once they are introduced into an agricultural setting. This project will investigate the behavior of cyclodextrin-based particles, which is a key class of nanopesticides. Using both experimental and numerical computational approaches, the project will examine how these particles aggregate and attach to relevant materials such as silica and cellulose. The resulting fundamental knowledge will guide agricultural and industrial sectors toward safer and more effective pesticide formulations that protect crops while minimizing risks to waterbodies. Integrated research and education activities will introduce learners to advanced nanomaterial studies, foster practical innovation in pesticide development, and promote informed decision-making that protects vital water resources. This approach will support workforce development and advance more sustainable farming methods. This research applies an integrated experimental and computational framework to investigate how the encapsulation of pesticide molecules within cyclodextrin alters colloidal self-assembly, transport, and adsorption in aqueous systems and solid-liquid interfaces. Systematic studies using dynamic light scattering, nuclear magnetic resonance, and cryogenic transmission electron microscopy will determine how active ingredient loading affects the formation, size distribution, and charge properties of cyclodextrin-based clusters. Parallel molecular dynamics simulations with free energy calculations will reveal atomic-level driving forces for self-assembly and the thermodynamics of cyclodextrin-nanopesticide adsorption onto relevant surfaces, including silica and cellulose. Quartz crystal microbalance with dissipation and atomic force microscopy will characterize interfacial binding mechanisms, adsorption kinetics, and thermodynamic parameters under systematic variations of pH, temperature, ionic composition, and natural organic matter. These findings will inform the rational design of safer and more effective pesticide formulations by connecting molecular-scale architecture and thermodynamics with macroscale metrics. The integrated research and education activities will train students in advanced nanoscale characterization, computational modeling, and data analysis, thereby promoting workforce development in sustainable nanotechnology and agricultural science. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.