Chemistry Professor Receives Grant to Study Material Stability

Assistant Professor of Chemistry Olexandr Isayev has received a $1.7 million grant from the U.S. Department of Defense's Office of Naval Research as part of a collaborative effort to better understand how organic molecules degrade.

"We plan to develop a computational framework towards predicting degradation pathways and products for a wide range of molecules," Isayev said of his lab's role in the project. "This framework will combine fast simulations for degradation pathways, reaction networks and an artificial intelligence engine to help scientists understand the behavior of materials on a molecular level and guide the computational design of future materials."

Isayev's lab is collaborating with researchers from the University of Pittsburgh and Purdue University on the project, which was one of 25 selected for this year's Multidisciplinary University Research Initiative by the U.S. Department of Defense. "It was a natural, perfect fit by three computational chemistry labs with complementary expertise," Isayev said. "That complementarity allowed us to join forces to tackle this challenging problem."

Ultimately, Isayev said the team aims to gain a better understanding of how organic molecules and polymeric materials degrade in a variety of different conditions. This will allow future materials to be better designed for stability.

"We will develop tools that chemists and materials scientists could use to predict degradation pathways and products with unprecedented speed and accuracy," Isayev said.