A ReaxFF-based molecular dynamics study of the destruction of PFAS due to ultrasound.

This work uses a computational approach to provide a mechanistic explanation for the experimentally observed destruction of per- and polyfluoroalkyl substances (PFAS) in water due to ultrasound. The PFAS compounds have caused a strong public and regulatory response due to their ubiquitous presence in the environment and toxicity to humans. In this research, ReaxFF -based Molecular Dynamics simulation under several temperatures ranging from 373 K to 5,000 K and different environments such as water vapor, O2, N2, and air were performed to understand the mechanism of PFAS destruction. The simulation results showed greater than 98% PFAS degradation was observed within 8 ns under a temperature of 5,000 K in a water vapor phase, replicating the observed micro/nano bubbles implosion and PFAS destruction during the application of ultrasound. Additionally, the manuscript discusses the reaction pathways and how PFAS degradation evolves providing a mechanistic basis for the destruction of PFAS in water due to ultrasound. The simulation showed that small chain molecules C1 and C2 fluoro-radical products are the most dominant species over the simulated period and are the impediment to an efficient degradation of PFAS. Furthermore, this research confirms the empirical findings observations that the mineralization of PFAS molecules occurs without the generation of byproducts. These findings highlight the potential of virtual experiments in complementing laboratory experiments and theoretical projections to enhance the understanding of PFAS mineralization during the application of ultrasound.

Remediation of contaminated sediments containing both organic and inorganic chemicals using ultrasound and ozone nanobubbles.

Most river sediments are contaminated with organic and inorganic pollutants and cause significant environmental damage and health risks. This research is evaluated an in-situ sediment remediation method using ultrasound and ozone nanobubbles to remove organic and inorganic chemicals in contaminated sediments. Contaminated sediment is prepared by mixing synthetic fine sediment with an organic (p-terphenyl) and an inorganic chemical (chromium). The prepared contaminated sediment is treated with ultrasound and ozone nanobubbles under different operating conditions. For the samples with the maximum initial concentration of 4211 mg/kg Cr and 1875 mg/kg p-terphenyl, average removal efficiencies are 71% and 60%, respectively, with 240 min of sonication with 2-min pulses, whereas 97.5% and 91.5% removal efficiencies are obtained for the same, respectively, as a single contaminant in the sediment. For the same maximum concentrations, the highest removal of p-terphenyl is 82.7% with 127.2 J/ml high energy density, and for Cr, it is 77.1% using the highest number of the treatment cycle and ozone usage with 78.75/ml energy density. The Cr highest removal efficiency of 87.2% is recorded with the reduced initial concentration of 1227 mg/kg with the highest treatment cycles. The Cr removal efficiency depends on the availability of oxidizing agents and the number of washing cycles of sediments, whereas P-terphenyl degradation is most likely influenced by the combined effects of oxidation and ultrasound-assisted pyrolysis and combustion of organics.