03 Feb 2022

Faster chemical reaction simulations to aid environment, health, more

A University of Hawaiʻi at Mānoa project that aims to make computer simulations of chemical reactions much more efficient received a major boost from the National Science Foundation (NSF). The five-year, $465,340 NSF CAREER award was granted to Department of Chemistry Assistant Professor Rui Sun, who said the research could be of importance to the environment, human health and national defense.

Chemical reactions can take place at very fast speeds at extremely small scales—sometimes too fast and small for equipment to directly observe. Therefore, computer simulations of chemical reactions, which track the motions of atoms involved, play an important role in understanding their nature. Traditionally, these types of simulations are very resource demanding—often requiring a large number of computers to run for a very long period of time—which drastically limits the scope of their applications.

Sun and his research group will develop a novel machine learning algorithm, which utilizes information gathered while studying the chemical reaction, to dramatically speed up the simulations with unprecedented efficiency and accuracy.

“The algorithm will be versatile,” Sun said. “For example, it will be applied to assist the design of the next-generation environment-friendly rocket propellant, assess the permeability of small organic molecules through lipid bilayers and unravel the mechanism of energetic material decomposition.”

Sun plans to make the algorithm open-source and free of charge, meaning that it will be publicly accessible to all researchers. Sun and his research team will also develop educational programs, including a brand new computational chemistry course, to enhance the learning experience of students at UH Mānoa.

This work is an example of UH Mānoa’s goals of Excellence in Research: Advancing the Research and Creative Work Enterprise (PDF) and Enhancing Student Success (PDF), two of four goals identified in the 2015–25 Strategic Plan (PDF), updated in December 2020.