Estimation of the Thermodynamic Properties of Per- and Polyfluoroalkyl Substances

Abstract

Per- and polyfluoroalkyl substances (PFAS) are a large group of human-made chemicals used in various industrial applications and consumer products for their water- and grease-resistant properties. PFAS are often referred to as “forever chemicals” because they do not break down easily in the environment or in the human body. This persistence can lead to environmental contamination and potential health risks, including issues like cancer, liver damage, and immune system effects. Efforts to manage and reduce PFAS contamination involve stricter regulations and the development of alternative substances. Thermodynamic properties such as internal energy, enthalpy, and entropy are needed to model the nonequilibrium process of burning PFAS molecules. A model has been developed to quantitatively determine the thermodynamic sensible properties, including Gibbs free energy, heat capacity, enthalpy, and entropy, over a wide range of temperatures. The model is founded upon statistical thermodynamic expressions that encompass translational, rotational, and vibrational motions of the atoms. The model has been used to calculate the thermodynamic properties of PFAS. The results of this study are in good agreement with other computational data.