More Than $1 Million in Grants for Computational Chemistry and Materials Science

The research will improve understanding of catalysis and develop new photodetection technologies

Bryan Wong is an associate professor of chemical and environmental engineering in UC Riverside’s Marlan and Rosemary Bourns College of Engineering.

Bryan Wong is an associate professor of chemical and environmental engineering in UC Riverside’s Marlan and Rosemary Bourns College of Engineering.

RIVERSIDE, Calif. (www.ucr.edu)— Bryan Wong, an associate professor of chemical and environmental engineering in UC Riverside’s Marlan and Rosemary Bourns College of Engineering, has received three grants totaling more than $1 million for research to improve understanding of catalysis — the acceleration of a chemical reaction by a catalyst — and develop new photodetection technologies.

Two National Science Foundation grants fund projects to build computational models of photocatalytic reactions and to create open-source software for controlling and assessing the reactions. A third grant from the Office of Naval Research supports computer simulation of soft electronic devices and flexible materials for use in next-generation technologies such as low-cost photodetectors in detection and surveillance applications.

A $200,000 NSF grant for Wong’s lab will create an open-source software package allowing researchers to evaluate and control photocatalytic reactions while molecules are still in their “excited,” nonequilibrium state. Most studies to date seeking to understand how molecules behave when they react to light have been done in the “ground,” equilibrium state, after the reaction has finished. Much less is known about the precise nonequilibrium dynamics of reactions. With a better understanding of what goes on during the excited state, scientists could exert more control over photocatalytic reactions to maximize their potential for industrial use, including in water purification systems, which use a combination of hydrogen peroxide and ultraviolet light to remove pollutants.

Wong will push his work on computational chemistry further with nearly $440,000 from the NSF Chemistry Division Environmental Chemical Sciences Program for a separate project. Together with co-awardee Haizhou Liu, also an associate professor of chemical and environmental engineering at UC Riverside, Wong will develop computational models, verified by laboratory experiments, to systematically understand oxidation reaction kinetics of organic compounds by different kinds of oxidizing radicals in water. Understanding the nature of these reactions is pivotal to the engineering design of advanced water treatment and successful water-reuse applications.

Water reuse is becoming more urgent as climate change and population growth diminish the water supply. Wong and Liu aim to develop ways to predict and control oxidation reactions for water reuse applications through mathematical modeling and experimental measurement of chemical reaction rates in water.

The third grant, which comes from the Office of Naval Research in the amount of $450,000, will fund development of a comprehensive suite of computational methods and associated software tools to enable transformative advances in the rational design of lightweight, energy-efficient, charge-transport materials. The work will improve the performance of soft electronic devices and flexible materials used in cutting-edge image sensing, optical communications, chemical/biological sensing, and infrared surveillance technologies.

The first NSF grant is titled “EAGER: CDS&E: An Open-Source Software Package for Assessing and Controlling Photocatalytic Reactions;” the second is “D3SC: Data-Driven Modeling and Experimental Investigation for Discovery of Aquatic Chemistry Reaction Kinetics: New Tools for Water Reuse Applications.” The Office of Naval Research grant is titled “A Rational Approach for Designing Lightweight, Energy-Efficient Components for Advanced Naval Materials.”

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