Purdue Researchers Make Significant Strides in Deep Reaction Network Exploration of Glucose Pyrolysis
Dr. Brett Savoie - Left, Dr. Qiyuan Zhao - Right
Purdue researchers have developed the first fully computational description that accurately predicts major products from biomass pyrolysis.
In a recent research paper published in PNAS, scientists Dr. Qiyuan Zhao and Dr. Brett Savoie have achieved a significant breakthrough in the area of glucose pyrolysis. This study focuses on an exploration of the deep reaction network that describes β-D-glucose pyrolysis. Although this is a relatively old problem, many mysteries have persisted regarding the specific reaction sequences that produce various experimental products. Comprehending these are keys to optimizing the use of biomass resources.
Understanding complex chemical reactions involving large molecules is difficult because there are many possible intermediate steps that can happen. In this study, researchers demonstrated that a simple policy of following the lowest energy pathways led to the discovery of new pathways to known experimental products. This was accomplished with a computer program developed by the team to help determine the steps involved in turning β-D-glucose into various products when it's heated.
Without any prior knowledge or guidance from experiments, their program found the pathways to make many important products and also discovered how different intermediate steps were connected to each other. This breakthrough in understanding chemical reactions can be applied to many other situations where we need to understand complex reaction networks, as emphasized by Dr. Brett Savoie. "The fact that we were able to simulate this process represents a milestone in terms of the size and accuracy of these simulations," remarked Savoie.
The comprehensive efforts of the researchers were made possible by the Office of Naval Research and supported by the Energetic Materials Program. Together, Zhao and Savoie have opened new possibilities for automatically predicting reaction networks in other contexts. Savoie enthused, "We envision using the simulation method that we have invented to predict and design how materials like plastics degrade."
This research not only advances biomass pyrolysis, but also exemplifies the power of exploration in scientific progress.
Writer: Myah Sandlin; sandlim@purdue.edu