Translation of ‘Hidden’ Information Reveals Chemistry in Action

New method allows on-the-fly analysis of how catalysts change during reactions, providing crucial information for improving performance.

Chemistry is a complex dance of atoms. Subtle shifts in position and shuffles of electrons break and remake chemical bonds as participants change partners. Catalysts are like molecular matchmakers that make it easier for sometimes-reluctant partners to interact.

Now scientists have a way to capture the details of chemistry choreography as it happens. The method—which relies on computers that have learned to recognize hidden signs of the steps—should help them improve the performance of catalysts to drive reactions toward desired products faster.

The method—developed by an interdisciplinary team of chemists, computational scientists, and physicists at the U.S. Department of Energy’s Brookhaven National Laboratory and Stony Brook University—is described in a new paper published in the Journal of Physical Chemistry Letters. The paper demonstrates how the team used neural networks and machine learning to teach computers to decode previously inaccessible information from x-ray data, and then used that data to decipher 3D nanoscale structures.