By Takeshi Yamazaki, Arman Zaribafiyan, Rudi Plesch, Ilan Gleiser and Maxime Hugues
As part of Amazon’s Global Impact Computing team’s initiative on Digital Technologies for a Circular Economy, Accenture, Amazon, Good Chemistry, and Intel have joined forces to massively scale up humanity’s capability for simulating chemical reactions with computers.
PFAS are a large group of human-made chemicals that accumulate in the ecosystem and cause serious health issues to humans and animals. Remediation of PFAS pollution is a huge global challenge for humanity and part of the agenda for a “Circular Economy”, whose goal is to design-out waste and pollution.
To achieve this goal, we massively increased the scaling capability of Good Chemistry’s QEMIST Cloud to run a chemistry simulation using more than a million CPU cores to calculate energies for bond-breaking in several PFAS. This is an important step towards discovery of new pathways for PFAS destruction and reduce plastics waste from the environment. The results show the most accurate treatment of this process for these molecules (or any molecule of a comparable size), including the largest PFAS ever simulated with near-exact accuracy.
The methods developed in this project provide highly accurate solutions to the electronic Schrödinger equation, which is the most fundamental challenge in chemistry simulations. Hence, our novel solution has far-reaching potential benefits in various fields, from drug discovery and food innovation, to new battery material discovery and carbon capture.
