Amiel Paz, a second-year Chemistry PhD student at NYU Shanghai, won an Outstanding Graduate Lightning Talk prize this summer for research he presented at the Virtual Conference on Theoretical Chemistry 2020 (VCTC 2020), being one of the seventeen graduate students who received the honor out of 150 presenters. The American Conference on Theoretical Chemistry (ACTC), which is the largest U.S. conference in the field, was held online this year from July 27 to 29 in response to COVID-19.
Conference organizers honored Paz for developing a highly efficient computational approach to studying light and matter interactions in very complex chemical systems. Paz is supervised by William Glover, an Assistant Professor of Chemistry at NYU Shanghai.
Amiel had long been interested in studying complex chemical systems, such as photosynthetic molecules in plants and fluorescent proteins in animals that help researchers better explore the structure and mechanism of cells. Amiel decided to focus on how light and matter interact in these complex systems at a microscopic level.
A great amount of calculation is required to simulate light-matter interactions. Current computational approaches, however, are time-consuming and unaffordable. “For example, if I had a system of ten molecules, and I added ten more molecules, it might have taken ten thousand times longer to run the calculation,” Amiel said.
So Amiel developed a new fragmentation approach, breaking large systems into smaller pieces, running calculations on each of them, and then adding them all back up to get the final result.
“Though fragmentation approaches are not new in research, they haven't really been extended to reactions which involve the movement of electrons between molecules. These electron transfer reactions are one important outcome of light-matter interactions,” Amiel said. “So that was the novelty of my research, which is to adapt the method to the research of charge-transfer systems.”
With this approach, each fragment of the system could be run on a different computer and the time needed to complete the calculations shortened by over 30 times, which could greatly fuel the exploration of light-matter interactions in complex chemical systems. The advance in calculation approach can not only accelerate the research on photosynthesis and biological fluorescence, but also boost the development of energy harvesting. “Solar cells and solar panels work because they interact with light,” Amiel said. “This is a very important application of light-matter interactions.”
“Amiel has really flourished in our PhD program. Despite the challenges brought on by the COVID-19 pandemic, with our research group working remotely and spread over multiple time zones, Amiel has rapidly developed as an independent scientist, and has come up with many of his own ideas and research directions. His VCTC student award is well deserved!” Glover said. He also noted that Amiel has benefited from the pool of expertise in the NYU-ECNU Center for Computational Chemistry at NYU Shanghai.
Amiel said he plans to apply the method he developed to a realistic system such as green fluorescent protein or photosynthetic complexes. He is also going to focus his dissertation on devising computationally efficient means to research and understand complex chemical systems that interact with light.