Kinetically Assisted Chemical Removal of Organic Contaminants by Reactive Oxygen Species: Insights from ReaxFF Molecular Dynamics Simulations.

ABSTRACT: Organic contaminants on optical components critically impair intense laser systems. Oxygen plasma cleaning is a promising non-contact method, yet the mechanism by which the initial kinetic energy of reactive oxygen species assists chemically driven removal remains unclear. This study employs ReaxFF molecular dynamics to elucidate how reactive oxygen species chemically decompose dibutyl phthalate and how kinetic energy assists chemical reactions by enhancing transport, penetration, and energy transfer. While the core removal mechanism is chemical, kinetic energy promotes plasma-contaminant encounters and facilitates access to otherwise sluggish pathways. The results show that kinetic energy is a key promoter that enhances chemical decomposition, with the contaminant decomposition rate enhan

SUBMITTER: Wang Z 

PROVIDER: S-EPMC12526405 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature