Reactive molecular dynamics simulation of the carbendazim degradation induced by reactive oxygen plasma species

Carbendazim (CBZ), a systemic benzimidazole carbamate fungicide, used in agriculture, forestry, and veterinary practices to combat fungal diseases, is notably classified as a hazardous chemical by the World Health Organization. Cold Atmospheric Plasma (CAP) has demonstrated successful pesticide degradation with notable removal rates, energy efficiency, and eco-friendly attributes. In the present work, we employed RMD simulations to investigate how reactive oxygen species (ROS) induce degradation pathways in CBZ. Our simulations demonstrate that ROS, including O atoms, OH radicals, and O3 molecules, play a pivotal role in initiating modifications. Typically, the interaction between ROS and pesticides begins with H-abstraction, leading to the disruption and formation of key chemical bonds such as C--C, C-N, and C-O bonds, while facilitating the formation of C-C, C-O, and C--O bonds. Moreover, we examined the dose-dependent effects of ROS on CBZ by incrementally increasing ROS quantities within the simulation environment. As ROS concentration increases, the degree of pesticide damage also increases. The elucidated chemical pathways and statistical data provide insights into the atomic-scale degradation mechanism of CBZ, offering a theoretical foundation for optimizing pesticide degradation strategies in future applications.