This work uses a computational approach to investigate the destruction mechanism of per- and polyfluoroalkyl substances (PFAS). PFAS have caused a strong public and regulatory response due to their ubiquitous presence in the environment and toxicity to humans. This study presents a ReaxFF simulation under several temperature conditions ranging from 373K – 5,000K and different environment configurations such as water, O<sub>2</sub>, N<sub>2,</sub> and air. The results obtained agreed well with those reported in the literature. Furthermore, this manuscript reported the optimum temperature and environmental conditions for the pyrolytic mineralization of the PFAS. A 98% PFAS degradation was observed under a temperature of 5,000K in a water vapor phase, which replicates micro/nano bubbles implosion conditions. Additionally, it discusses the reaction pathways and how PFAS degradation evolves. The data revealed in this research can be used as a virtual experiment, which acts as the interface between laboratory experiments and theoretical predictions to provide an accurate explanation for PFAS mineralization. Hence, this research confirms the experimental observations of the mineralization of PFAS molecules at high temperatures during the implosion of micro/nano bubbles formed during the application of ultrasound.

ReaxFF-based molecular dynamics study on the pyrolysis of PFAS

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ACS Fall 2022

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