Tackling forever chemicals

For decades, scientists have tried—unsuccessfully—to safely reduce and eliminate harmful forever chemicals on a global scale matching the widespread contamination they cause. These, per-and poly-fluoroalkyl substances (PFAS), are everywhere, from firefighting foam and household paint to waterproof clothing, shampoo, and non-stick cookware. Since they don’t naturally break down, they accumulate in our bodies and the environment, contaminating agricultural lands and entering the food chain through crops, wild and farmed fish, and underground water reservoirs. A 2023 study by Emory University revealed the presence of measurable levels of PFAS chemicals in the blood samples of newborns shortly after birth.¹  Worse still, PFAS exposure is associated with health issues, including cancer, reproductive challenges and liver damage.

Thanks to advancements in the field of computational chemistry, the search for a way to break down PFAS chemicals is finally starting to show progress.  A promising solution is starting to take shape, thanks to a partnership between SandboxAQ, AWS and Accenture. Chemistry meets cloud computing and quantum in this collaboration. Together, their potential shows us how we can tackle problems that once seemed unsolvable.

In certain scenarios, cloud-supported computational chemistry enables large-scale, complex simulations of chemical reactions more quickly, affordably and effectively than traditional experiments can. What makes this approach so promising is that it can model chemical reactions to unprecedented levels of accuracy by breaking a complex simulation into small components and massively parallelizing the calculation in the cloud. Using the power of parallelism, we can also explore more scenarios than we ever could with other traditional computational methods.

A challenge for the ages

This work has the potential to drive radical improvements in both environmental and human health. SandboxAQ is committed to addressing global challenges with AI and advanced computing at scale to create a lasting positive impact. Tackling the problem of forever chemicals in order to make the world cleaner and healthier is one of these urgent global environmental challenges. Partnering with Accenture and the AWS Global Impact Computing team has quickly catalyzed the first step in identifying more effective pathways for forever chemical remediation.

SandboxAQ combined its AI simulation platform with a massively scalable cloud infrastructure from AWS and Accenture’s experience in simulating PFAS chemistry. AWS provided the robust, cloud-based infrastructure necessary for high-performance scientific computing to support this work. The collaboration enabled the team to run a record-breaking simulation with over 1 million CPU cores, allowing for an unprecedented level of accuracy in analyzing bond-breaking energies—something that was previously out of reach.

A forever clean future

This work to ensure PFAS don’t remain forever in our environment also creates incredible possibilities for revolutionizing sustainable research and development, and business growth, across industries. Researchers now have access to highly accurate and scalable computational chemistry, allowing them to analyze PFAS and other chemicals at an unprecedented level of detail, down to their smallest building blocks.

What does this mean for us and for our health? The collaboration between SandboxAQ, AWS and Accenture could pave the way for faster drug discovery, food innovation, new materials for battery and solar power technology, to name just a few exciting possibilities.

SandboxAQ, AWS, and Accenture are united in this vision: A safer world with healthier communities and more resilient ecosystems.

^¹ 2023 Study from Emory University