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Predicting pyrolysis decomposition of PFOA using computational nanoreactors: a thermodynamic study† † Electronic supplementary information (ESI) available: This includes observations on changing metadynamic parameters, relative energies for the decomposition products, and optimized structure files. See DOI: https://doi.org/10.1039/d3ra05187k

ABSTRACT: Per- and polyfluoroalkyl substances (PFAS) are a large, complex, environmentally persistent, and ever-expanding group of manufactured chemicals. Disposal of these compounds could produce potentially dangerous products necessitating the need to quickly predict their decomposition products. This study focuses on the thermal decomposition of perfluorooctanoic acid (PFOA) using nanoreactor simulations to find the decomposition products and their respective energies. Applying the nanoreactor method, which is novel for this system, allows for rapid prediction of thermal decomposition pathways with minimal researcher bias and it predicted PFOA to decompose at ∼650 °C, consistent with previously reported experimental studies. Pyrolysis of perfluorooctanoic acid was predicted to occur at ∼650 °C, using an inexpensive computational nanoreactor, consistent with experimental studies.

SUBMITTER: Serna-Sanchez E

PROVIDER: S-EPMC10466175 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature

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