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ORNL's GS Jung Uses Computational Science to Develop Essential Tools for Multiscale Models

“I liked calculating how things worked. You can predict anything. It felt like a game or a fun puzzle. Imagine different initial conditions and It was interesting to speculate how it would work,” he said. “I still use scientific computational modeling to solve puzzles.”

Distinguished Staff Fellow, Gang Seob “GS” Jung. Credit: Carlos Jones/ORNL.

As a teenager, he saw the sci-fi movie The Invisible Man, which further fueled his interest in science. The plot featured a scientist who used computers to develop a drug that made substances invisible and used it on human tissue.

Jung says the film had a big impact on him and sparked his interest in computational modeling and simulation.

“It was very memorable. That was one of my motivations to do modeling,” he recalls.

What future Eugene P. Wigner Fellows didn’t know at the time, however, was that they would study physics, computational science, engineering, and materials science in Korea, Japan, and the United States. All of that brought him to Oak Ridge National University. Institute and his Wigner his Fellowship.

A member of ORNL’s Office of Computing and Computational Sciences, Jung uses the fellowship to develop essential tools for multiscale modeling of universal materials. His interest is in modeling materials using computational science and helping develop new techniques for new materials.

And there are few better places to do it, he said.

“There are a lot of resources for modeling and simulation, and people working on different experiments and topics.It’s a really great opportunity to work with them,” Jung said.

“I want to use computers to synthesize and characterize matter down to the atomic level. My goal is to use quantum mechanics to study the fundamental atomic scale and understand properties on very small scales. , to try to scale it up to a more meaningful scale to be used in manufacturing.”

The main contribution of his fellowship is to advance our understanding of the mechanical and thermodynamic behavior of materials. “In the long term, I hope my project will serve as the basis for a virtual lab where new materials can be designed, synthesized and characterized,” Jung said.

Its virtual lab will enable scientists to analyze materials by bridging a combination of advanced computational methods at different scales. Such an understanding could be useful in the semiconductor industry, for example, and could lead to improved materials for computer chips.

Energy efficiency is another area that could benefit from this research, and there are many others, Jung said, where material design and synthetic modeling are important.

Working with ORNL’s C4WARD project, he is investigating how coal changes in its transition from mines to more valuable products. These insights inform how carbon fibers form at the atomic scale and could help identify which molecules are suitable for carbon processing, he said.

Carbon capture is another area that could benefit from Jung’s research. “There may be new processes and new materials to capture carbon in more energy efficient ways,” he said. “Identifying which molecules are suitable for processing requires insight at the atomic scale.

“I’m trying to develop computational tools and models to help my colleagues working on it. I want to give them an understanding to do their jobs more efficiently,” he added.

Jung’s college experience in Japan helped develop his interests. He majored in physics and also earned a master’s degree by creating the first simulations that can be applied to a variety of applications, including biology, semiconductor manufacturing, and the design of structural materials at the atomic scale.

To meet South Korea’s military requirements, Jung worked for LG Corp. in semiconductors, electronics and optics, gaining experience in macro-scale simulation. But he said he would like to do more atomic-scale modeling. After studying parallel computing at the Supercomputer Institute in South Korea and creating a molecular dynamics simulation tool, he joined the Massachusetts Institute of Technology’s doctoral program in civil and environmental engineering. This allowed him to use hydroxyapatite and collagen (similar to spider silk, the powerful building blocks of human bones and muscles) at the atomic level to study the mechanisms that enable their strength. I made it.

At MIT, he addressed the applied side of modeling using molecular dynamics simulations to understand the atomic-scale behavior of materials. “We had to develop our own tools and parameters for these applications,” he said.

His paper focused on developing multi-scale models for understanding the fracture and synthesis processes of two-dimensional materials such as graphene, tungsten disulfide, and molybdenum disulfide. Since joining his ORNL as a Wigner Fellow, he has used the tools he developed as a PhD student to study how these materials behave at the atomic level as they grow, and to study how these materials behave at the atomic level as they grow, leading to ORNL’s nano We are collaborating with other researchers at the Phase Materials Science Center to understand the underlying mechanisms and properties. His work was published in ACS Nano 2021 years.

Under the guidance of Stefan Ahle, Group Leader in Computational Chemistry and Nanomaterials Science, Jung is developing integrated multiscale models that enable predictive design and simulation of materials.

Jung is happy to be in Oak Ridge. In Cambridge, Massachusetts, he shared his two-room dormitory apartment with his wife and his three boys for his six years. Now they have a house with a garden and more room to enjoy.He met his wife when she was a visiting student at a Japanese university.

A singer in a music group during her undergraduate years, Chung could have formed a K-pop band with her sons, ages 10, 8 and 5, but now leaves the music up to them. Instead, virtual studies in his group, such as Boston-based book clubs and longtime discussions with Korean friends exploring new tools for machine learning and atomic-scale modeling, are available. filling time. Jung and his family enjoy visiting Dollywood His amusement park near Knoxville and hiking in the area, especially Great His Smoky Mountains.

Source: Lawrence Bernard, ORNL