Incineration is a popular and economical approach to destroying per- and poly-fluoroalkyl substances (PFAS); however, volatile fluorocarbon byproducts can be generated which may also be dangerous to the environment. With currently over 6,000 PFAS compounds identified by the Environmental Protection Agency (EPA), performing a systematic, experimental study of the most effective combustion conditions and reaction products for each PFAS of interest is essentially impossible. A more feasible approach is to leverage complex theoretical models utilizing density functional theory (DFT) and <i>ab initio</i> molecular dynamics (AIMD), as well as machine learning and artificial intelligence algorithms, to rapidly identify key reaction parameters and minimize any dangerous reaction byproducts. To ensure the theoretical findings translate to real-world applications, these data must be experimentally validated.  This presentation discusses the unique experimental capabilities at the Naval Research Laboratory to monitor and identify gas-phase and sorbent-bound PFAS and PFAS degradation products at elevated temperatures (1000 °C) under ambient pressure using in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Preliminary experimental results feature the novel high-temperature DRIFTS method and provide experimental comparisons to theoretically derived PFAS decomposition data to highlight the effectiveness of this approach.

Validating theoretical PFAS thermal decomposition models using <i>in situ</i> high-temperature DRIFTS

ACS Spring Meeting 2021

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Validating theoretical PFAS thermal decomposition models using in situ high-temperature DRIFTS