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Faster simulations of chemical reactions to help the environment, health, and more

Faster simulations of chemical reactions to help the environment, health, and more

people standing on grass smiling at the camera
people standing on grass smiling at the camera
Professor Rui Sun (middle), Department of Chemistry Assistant, and his research team

A University of HawaiʻiThe Mnoa Project, which aims at making computer simulations of chemical reactions more efficient, has received a significant boost from the National Science Foundation (NSF). The five-year, $465,000.340 NSFA CAREER award has been granted Department of Chemistry Assistant Professor Rui SunAccording to, the research could have a significant impact on 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. Computer simulations of chemical reactions are important in understanding their nature. They track the motions and movements of atoms. 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 team will create a new machine learning algorithm that uses information obtained while studying chemical reactions to dramatically speed up simulations with unprecedented efficiency.

“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 his algorithm open-source and completely free of charge. This will mean that it will be freely accessible to all researchers. Sun and his research team will also create educational programs, including a new course in computational chemistry, to enhance students’ learning experience. UH Mnoa.

This is an example of UHMnoas goals Excellence in Research: Advancing 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.

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