Nanoplastics Can Build Themselves

To understand nanoplastics through modeling, e.g., to assess their toxicity and environmental impact, reliable starting structures are required. In this study, we present a new approach to generate nanoplastic particles from classical molecular dynamics simulations. Starting with the initial aggregation of monomer units and allowing for their subsequent growth into polymer strands yields stable aggregates with polymers of diverse length, avoiding the need to define the number of polymer units with a set length a priori. The generated particles are compared to existing model nanoplastics and show agreement in terms of structural characteristics and energetics. The novel approach is computationally efficient and allows for a greater diversity of structures than approaches with predefined chain lengths.