Physchem.cz

Per- and polyfluoroalkyl substances (PFAS) represent a group of synthetic chemicals that have garnered considerable attention in recent years due to their widespread use and persistent presence in the environment. These compounds, often referred to as "forever chemicals," are renowned for their resistance to degradation, posing significant challenges for environmental and human health. PFAS demonstrate notable diversity in their physical and chemical properties, which are contingent upon factors such as the type of the polar head group and length of the perfluorinated non-polar tail. Such diverse chemical and physical attributes, combined with their high mobility in soil and ground, render the traditional water treatment technologies ineffective for the removal of PFAS from water.

My research group has been studying the adsorption of PFAS from water in porous materials, including polymers, metal-organic frameworks, zeolites, and covalent organic frameworks, by employing advanced molecular simulation techniques. In my seminar, I will present our recent research on the effects of surface thermodynamics, fluorinated tail length, and acid head group type on the kinetics and energetics of PFAS adsorption in hydrophobic zeolites, using enhanced sampling methods and ab initio molecular dynamics. Time permitting, I will also briefly discuss our ongoing research on machine learning-assisted exploration of covalent organic frameworks for the removal of short-chain PFAS from water.