$1M award will establish new chemical reaction dynamics facility at UH Mānoa

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The University of Hawaiʻi at Mānoa has been awarded $999,997 from the U.S. Department of Energy (DOE) to build a Tunable Photoionization Chemical Dynamics Facility-a powerful scientific facility that lets researchers closely examine chemical reactions, helping them understand not just what chemicals are produced and what happens during chemical reactions, but exactly how and why the reactions happen.

With the new facility, UH researchers will be able to uncover the hidden processes behind chemical reactions-knowledge that could help advance cleaner energy technologies and lead to future scientific discoveries.

The new facility will bring together key chemical technologies under one roof:

• Tunable high-power lasers (powerful adjustable lasers used to precisely study molecules)
• Molecular-beam experiments (controlled streams of molecules used to study chemical reactions)
• Isomer-selective photoionization (a technique that distinguishes between molecules with the same ingredients but different structures)
• A chemical microreactor (a small device used to conduct chemical reactions under controlled conditions)
• Machine-learning-accelerated simulations (computer simulations that use AI to speed up predictions)

"This is an opportunity to build a novel capability from the ground up-one that will be unique in the United States," UH Mānoa Department of Chemistry Professor Ralf I. Kaiser said. "We want to understand chemical reactions not simply by looking at what comes out at the end, but by determining the molecular processes that lead to the products we observe."

Revealing how strong chemical bonds break

The facility's first major research project will tackle a fundamental question with implications for cleaner energy technologies: How does hydrogen help break strong carbon-sulfur (C-S) bonds in sulfur-containing compounds widely found in petroleum-derived fuels?

Breaking strong C-S bonds could help improve cleaner fuel production, but scientists still do not fully understand how hydrogen helps break them. Researchers will investigate this process using precisely controlled clusters of titanium, aluminum and boron. By combining laboratory experiments, computer simulations and machine learning, the team aims to understand not just whether these bonds break, but why and how different chemical pathways make the reactions possible.

The project is led by Kaiser, with Professor Rui Sun, a former UH Mānoa chemistry faculty member now at Iowa State University, serving as co-principal investigator, and Peng Xu of Ames National Laboratory as a collaborator.

"The power of this approach is that experiment and computation can work together," Sun said. "The experiments tell us what the molecules are doing, while advanced simulations allow us to understand the underlying pathways and predict how changes in molecular structure can influence the reaction."

A new scientific asset for Hawaiʻi and the nation

The DOE investment will establish a nationally unique research capability and creates a foundation for future studies of molecular reaction dynamics. For Hawaiʻi, the facility will expand advanced scientific infrastructure and provide undergraduate students, graduate students and postdoctoral researchers with hands-on training in molecular reaction dynamics, laser-based experimentation, photoionization, molecular-beam science, chemical microreactors and computational chemistry.

"This facility gives us the ability to ask questions that are extremely difficult to answer with conventional approaches," Kaiser said. "We are building the experimental capability first, and that opens the door to discoveries that go beyond this initial research problem."

The project will build not only new instrumentation, but also the scientific workforce needed to use and advance it. The collaboration with Ames National Laboratory will connect UH Mānoa to the DOE national laboratory system and brings national-laboratory expertise into development of the new facility.

The project is supported by the U.S. Department of Energy, Basic Energy Sciences, Gas-Phase Chemical Physics program, through DOE EPSCoR, and by the Office of the Vice Provost for Research and Scholarship.

The Department of Chemistry is housed in UH Mānoa's College of Natural Sciences.

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The University of Hawaiʻi at Mānoa is getting nearly one million dollars from the U.S. Department of Energy to build a new chemistry research facility.

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Scientists will use powerful lasers and other advanced tools to study chemical reactions as they happen-and better understand how and why those reactions work.

The first project will focus on breaking strong chemical bonds found in petroleum-based fuels.

Researchers say the work could help advance cleaner energy technologies.

The facility will also give UH students hands-on training in cutting-edge chemistry and computing.