Discovering New Hydrogen Storage Materials with MATCH

By Megan Johnson, NCSA
A picture of a team connecting pieces of gears together. Teamwork and integration concept.

Researchers who need High-Performance-Computing resources are able to find them in abundance in the ACCESS program. These free-to-use resources are available to anyone conducting open science research, but the idea of using these resources might be intimidating for researchers with little to no experience in research computing. In ACCESS’s ongoing series on the MATCH program, you’ll see how a variety of researchers have come to rely upon the support of student-mentor teams who will guide them through using High-Performance Computing resources with ease.

Professor Lyon, Camryn Newland and a third member of the research team, Alyssa Howell, pose in front of a periodic table of the elements. The periodic table is a piece of furniture, with each cube housing a physical representation of that element.
Professor Lyon, Camryn Newland and a third member of the research team, Alyssa Howell.

A research team at Murray State University has been studying potential hydrogen storage materials. Hydrogen is a strong contender for an alternative fuel source to petroleum. It’s abundant and naturally occurring and, when used as a fuel source in cars, has zero tailpipe emissions. However, it’s not practical to use hydrogen in gaseous or liquid forms. That’s why scientists like Jonathan T. Lyon, an assistant professor at Murray State, are trying to find solid materials that contain hydrogen for use in hydrogen-based energy sources.

In a previous project, Lyon’s team looked at small magnesium scandium hydride clusters as potential hydrogen storage materials. That work resulted in a paper published in the International Journal of Hydrogen Energy. The current project is expanding this to include other transition metals, like titanium and vanadium. Through studying a variety of materials, the hope is to find a more efficient alternative for hydrogen storage, which would lead to a clean energy source for vehicles that use this technology.

To perform the computational aspects of the project, Lyon’s team turned to ACCESS and San Diego Supercomputer Center’s (SDSC) powerful Expanse supercomputer. 

A picture of Camryn Newland.

Camryn Newland is a chemistry major at Murray State University. Before joining this project, she had little experience with cyberinfrastructure (CI). Newland was up for the challenge of learning something new, however, and joined the team as the MATCH Plus student who would assist with the research. Like many of the students who join ACCESS programs, the hands-on research experience was the highlight of her time with MATCH Plus. 

“I had the opportunity to take charge of a research project, guiding it from its initial concept to the final stage, where I presented my findings in an oral presentation,” Newland said. Being embedded with a research team gave Newland a number of new skills. “This experience taught me valuable real-life lessons, like the importance of time management and coordinating with team members involved in the project,” she said.  Presenting the findings also provided Newland with the valuable experience of communicating her work with peers. “The oral presentation not only allowed me to share my findings but also helped me hone my communication skills,” she said, “preparing me for future professional and academic opportunities where presenting ideas clearly and confidently is essential.”

Camryn Newland stands next to her poster presentation.
Camryn Newland presents the project at a local poster session.

Not every lesson was solely focused on chemistry research. Newland also had hands-on experience with research computing. “I became familiar with computational chemistry and the coding involved in the discipline. I was able to learn Linux commands along with a Linux-based coding program. I also worked with high-performance computing, which is a discipline I was not familiar with beforehand.”

Newland’s skills grew significantly over the course of the project, and she left the project wishing she had more time. “For anyone considering joining this program in the future,” Newland advised, “I highly recommend opting for the longer engagement time frame. This extra time would allow for deeper insights, more thorough validation, and a more comprehensive end presentation.”

Newland was happy with the results of her hard work. “I discovered new information not previously published, such as the hydrogen dissociation size of magnesium titanium and magnesium vanadium clusters,” she said. “Overall, this study provides grounds for expansion past computational methods for magnesium hydride clusters as potential energy carriers.”

A picture of Bala Desinghu.

Through the MATCH program, I had the pleasure of mentoring a student who progressed rapidly from basic HPC use to becoming a skilled researcher. Camryn’s success is a great example of the program’s effectiveness.

–Bala Desinghu, MATCH mentor, ACCESS

Lyon was also pleased with the result and expressed his gratitude for Newland’s assistance on the project, and for MATCH as a program.

“My experience with the ACCESS MATCH Plus program has been wonderful,” said Lyon. “Submitting an application and setting up the project was straightforward and hassle-free. Throughout the duration of the project, Camryn did a great job in all aspects, and we met daily to discuss recent challenges and successes of her project.”

Having [Camryn] as a team member greatly increased the productivity of my research group and the use of my ACCESS-awarded resources this year.

–Jonathan T. Lyon, assistant professor, chemistry, Murray State University

Newland’s work impressed more than just her team members. “The results that Camryn obtained with this project were recently awarded first place at a local science conference,” said Lyon, “and Camryn, Bala, and I (the MATCH Plus project team) are currently preparing a manuscript of these findings to be submitted to a leading peer-reviewed scientific journal for publication consideration.”

If you have an ACCESS allocation and think the MATCH program could help, request an engagement here. Have questions about the program or want to better understand how you might utilize it? Please send an email to Alana Romanella, Deputy Director, ACCESS Support (

Project Details

Resource Provider Institution(s): San Diego Supercomputer Center (SDSC)
Affiliations: Murray State University
Funding Agency: NSF
Grant or Allocation Number(s): CHE230010

The science story featured here was enabled by the U.S. National Science Foundation’s ACCESS program, which is supported by National Science Foundation grants #2138259, #2138286, #2138307, #2137603, and #2138296.

Sign up for ACCESS news and updates.

Receive our monthly newsletter with ACCESS program news in your inbox. Read past issues.