Michael Janik

Design of a molecular-specific passive sampler with real-time sensing for Perfluorinated Alkyl Substances (PFAS)

(with Manish Kumar)

Perfluorinated Alkyl Substances (PFAS) have caught the attention of regulatory agencies because of their toxicity and persistence in the environment and in the blood of living organisms. This project will apply computational chemistry methods to help develop a molecularly specific method of passively sampling and quantitatively sensing PFAS molecules. We will computationally guide the design of cavity containing “host” macromolecules that will adsorb the target PFAS compounds. We hypothesize that calix[n]arene host molecules with rationally designed perfluorinated ligands can display specific and high affinity for specific perfluorinated compounds. Computational chemistry techniques based on quantum mechanics can be used to predict this affinity, and rapidly assess a range of possible calix(n)arene structures for their relative affinity to different PFAS substrates. We will then work with experimental collaborators to test this affinity. Students working on this project will develop computational skills, including the use of high performance computing resources and computational chemistry software, and will work together with experimentalists to realize their design predictions.

Faculty Research Links

Contact Information

Manish Kumar, Ph.D.
Assistant Professor of Chemical Engineering
REU Program Coordinator

Esther Gomez, Ph.D.
Assistant Professor of Chemical Engineering
REU Program Coordinator



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