Project Start Date

06th Jan 2020


Project End Date

06th Jan 2022

Quantum PFAS Chemicals Remediation (QPFAS)


The PFAS family is a highly toxic and environmentally detrimental class of chemicals with high mobility and high solubility, which enter the human ecosystem through waterproof coatings, non-stick surfaces in surfaces/cookware, food packaging and Teflon coatings. PFAS can enter the biological system through inhalation, ingestion and absorption via the skin. The health impacts include cancer (of kidney, bladder and liver), thyroid diseases, hormonal changes, increased cholesterol among other conditions. Therefore, analysis of remediation of PFAS from the ecosystem is crucial and widely studied through wet-lab experiments as well as computational simulation.

In this project, we focus on the molecular simulation and electronic/chemical properties analysis of PFAS for their destruction through chemical oxidation/reduction. Currently, computational models and tools are used with classical HPC for simulation and analysis of molecular structures and their electronic/chemical properties. However, such classical HPC models are computationally expensive and not particularly scalable, which limits the accuracy and the size and number of compounds subject to study. Approximations need to be done to reduce the computation cost and also to map molecular and electronic properties, which are inherently quantum, for execution on classical computation platforms.