SEOUL, September 09 (AJP) - The Korea Advanced Institute of Science & Technology (KAIST) has become the first in the world to apply quantum computing to the design of multivariate porous materials (MTVs), opening the door to new catalysts, membranes, and energy storage materials.
MTVs are materials made of molecular building blocks that can be combined in different ways, much like LEGO pieces, to create tailor-made structures. They have potential uses in gas capture, selective chemical reactions, and next-generation batteries. The problem is that the number of possible combinations grows so fast that conventional computers cannot handle all the calculations.
To solve this, a team led by Kim Ji-han of KAIST's Department of Chemical and Biomolecular Engineering used a quantum computer to map out millions of possible structures. By turning the building blocks and connection points into qubits, the basic units of quantum computing, the system could quickly sort through countless possibilities at once. It is like laying out millions of LEGO houses and instantly picking the most stable design.
The researchers tested their framework on four known MTV structures and confirmed that the quantum model produced the correct results. They also ran the same calculations on an IBM quantum computer, proving that the method works on real hardware.
Going forward, the team plans to combine the method with machine learning to not only design structures but also predict how easy they are to synthesize, how well they absorb gases, and how they perform in energy applications.
"This study is the first to use quantum computing to break through the bottleneck in designing complex multicomponent porous materials," said Kim. "The results could lead to custom-designed materials for carbon capture, selective catalysts, and advanced electrolytes, and the method can be expanded to even more complex systems in the future."
Doctoral candidates Kang Shin-young and Kim Young-hoon were credited as co-first authors. The findings were published online on Aug. 22 in ACS Central Science, the journal of the American Chemical Society, under the title "Quantum Computing Based Design of Multivariate Porous Materials."
The research was supported by South Korea's Ministry of Science and ICT through its Mid-Career Researcher Program and Convergence Materials Program.
reporter
Park Sae-jin
swatchsjp@ajunews.com
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