Applying Chemical Molecular Modeling to Predict Environmental Parameters

Characterization of Polyfluoroalkyl Substances in the Environment
Oral Presentation

Prepared by , D. Gratson, R. Vitale

Contact Information: [email protected]; 610-935-5577


Modern industrial chemical activities (e.g., development, manufacturing, management, and environmental) depend on computational technologies. One critical example is the optimization of process control operations towards greener practices. More and more, the information supporting these endeavors comes from fundamental computations. Modeling is useful because it provides results that cannot be obtained by experiment directly or easily. Moreover, many companies have successful efforts to accelerate the development of new and/or better methods using an integrated blend of chemistry modeling, engineering simulation, and experimental techniques. This powerful scientific combination is proven capable of accurately predicting the physicochemical performance properties of both established and new materials and processes.

This presentation explains how chemistry modeling and simulation complements, augments, and provides consistency for environmental chemical data. Key points are highlighted using simulation results for several perfluoroalkyl substances (PFAS) including perfluorooctane sulfonate (PFOS) and perfluorooctanoic acid (PFOA) compared to experimental data (e.g., sorption and degradation parameters). The promise of this molecular-based modeling approach to predict the physicochemical properties for chemicals with unknown transport parameters is addressed.