Brief Description

The PFAS Molecular Bond analysis kit from Accenture uses chemistry simulation on quantum computers to calculate the energies needed for breaking chemical bonds in PFAS molecules, which are human-made carcinogenic "forever chemicals".

Detailed Description

PFAS (short for per- and poly-fluoroalkyl substances) are human-made chemicals used in coatings and products to make them resistant to heat, oil, stains, grease, water, and more. For example, waterproof clothing, non-stick pans, and fire-fighting foams all use PFAS chemicals. PFAS chemicals are designed to be tough and use carbon-fluorine bonds – one of the strongest chemical bonds. Thus, PFAS don’t biodegrade and are known as the “forever chemicals,” often polluting our air and water. Scientific research is still ongoing on how different levels of exposure to different PFAS can lead to various adverse health effects, with some research linking it to hypertension and pre-eclampsia in pregnancy, cancer, thyroid disease, and more.

We built a scalable end-to-end platform that creates parallel jobs and orchestrates their execution on both quantum and HPC hardware. We simulated molecular bonds at scale on Kay, a high-performance computer at ICHEC, and implemented integration with IonQ’s trapped ion quantum hardware. We demonstrated multiple results, calculated on this platform, which are key to understanding the best methods to destroy PFAS. The solution can be applied to a wide range of other use cases such as discovery of drugs, sustainable fertilizers, and carbon capture methods.

Key Highlights

• Accenture partnered with ICHEC (Irish Center for High-End Computing) to conduct an experiment providing the ground state energy of small molecules, including some with the same chemical bonds as those found in PFAS.

• The application enables you to simulate molecules and visualize the results using pre-built application parameters. All results shown are historical data from when the experiment was conducted.

• The demonstrated solution, which leverages a novel quantum computing platform to simulate molecular bonds, will be used by chemical research scientists and engineers as a tool to understand the problem of eliminating PFAS. 

• The demo concludes by mentioning ongoing collaborative efforts with hardware partners and outlining a future roadmap for simulating larger molecules within the PFAS family. This underscores the potential of quantum computers in advancing our understanding of PFAS molecules and, ultimately, in devising effective mechanisms for their breakdown.

• The roadmap for sufficiently mature quantum computers to run full PFAS molecules at high-level accuracy leads us to conclude this will possible near the end of the decade.

Disclaimer

This Demo is for demonstration purposes only and not for any other intent. Accenture owns all rights, titles, and interests in this Demo. Accenture makes no representations or warranties regarding this Demo. To the extent permitted by law, Accenture disclaims all liability, including direct and indirect, incidental or consequential damages, including loss of profits, arising out of or relating to the use of this Demo. The laws designated by the Accenture entity providing this Demo will govern without referencing conflicts of law principles.