The National Science Foundation has awarded a grant to Kennesaw State University researcher Martina Kaledin to unravel the molecules in hydrogen-bonded systems, using the university’s supercomputer.
The aim of the research is to contribute to the development of molecular dynamics computer simulation models, which advance scientists’ understanding of chemical systems, as well as complex biological systems.
“Computational chemistry is an integral part of theoretical physical chemistry,” said Kaledin, associate professor of chemistry. “Our students will receive training in computational chemistry methods through the NSF project. This is an exciting advancement for Kennesaw State.”
Since every chemical element has a unique “signature,” Kaledin will use KSU’s High-Performance Computing cluster supercomputer to simulate and analyze the vibrational spectra displayed to help scientists better understand their observations. The HPC cluster is a set of computers networked together and designed for data-intensive computing.
Kaledin said the specific focus of her work is to study proton transfer in molecular clusters from gas-phase molecules, such as protonated water clusters, to the ion-molecular clusters which are present in the interstellar media, the space between the stars. Such chemical analysis can help scientists detect these molecules in interstellar space.
Chemists and biologists are interested in how protons move through complex chemical and biological environments. Computer simulations can probe the proton transfer mechanism using various computational methods.
One of the benefits of computational modeling is that it can be more cost-efficient and safer than traditional chemistry experiments, Kaledin explained, allowing researchers to predict the reactivity of certain compounds prior to running a chemistry experiment. The supercomputer simulations can provide a detailed microscopic view of atomic motions in molecular systems with chemical accuracy.
An important mission of this project is to train both undergraduate and graduate students. There will be special outreach to students from disadvantaged backgrounds or underrepresented groups, for example, through engagement with the Peach State Louis Stokes Alliances for Minority Participation at KSU. The NSF grant will provide stipends to these students over the summer, and they will learn how to use molecular dynamics simulations to unravel the structure, dynamics and functions of certain molecular clusters.
“They will learn the principles of supercomputing, molecular modeling, interpretation of vibrational spectra and molecular visualization techniques, as well as how to analyze the energetics of chemical reactions,” she said.
Kaledin is also integrating elements of this NSF research project into her undergraduate and graduate courses, with the aim to improve science education and STEM students’ success.
“The computational modeling and simulations training for students helps to promote STEM literacy in our modern technology-driven society,” said Kaledin.
Funding for the $232,892 NSF grant began Sept. 1 and runs through Aug. 31, 2022.