Reactive molecular dynamics approach to PFAS plasma oxidation in water

TL;DR

This study develops a molecular dynamics simulation protocol using ReaxFF to investigate PFAS degradation in water by hydroxyl radicals, identifying reaction pathways for PFOA and PFOS.

Contribution

It introduces a novel simulation methodology to analyze PFAS degradation pathways in water at an atomic level.

Findings

Reaction pathways for PFOA and PFOS identified.

Simulation protocol effective in studying PFAS degradation.

Potential products of PFAS oxidation mapped.

Abstract

This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using ReaxFF reactive interaction potential. Simulations are carried out under a temperature ramp for determining all possible products. Using this methodology, reaction pathways of perfluorooctanoic acid (PFOA) and perfluorooctanesulfonic acid (PFOS) are identified.