[HY 이달의 연구자] 이상욱 교수, 컴퓨터 시뮬레이션으로 신재생에너지 세계를 열다

 

 

 

Professor Lee Sang-uck (Department of Chemical and Molecular Engineering) has recently developed a computer simulation methodology, also known as One Probe Non Surface green’s function (OPNS) to precisely understand the catalytic reaction of energy production storage using catalysts. In order to exchange existing catalysts that use rare-earth elements into ones that use cheaper carbon material, one must understand the catalyst reaction of carbon materials. Lee’s research and thesis titled “Unraveling the Controversy over a Catalytic Reaction Mechanism Using a New Theoretical Methodology: One Probe and Non-Equilibrium Surface Green's Function” contributed to developing a methodology of accurately interpreting catalyst reactions and to the development of a new and cheaper carbon catalyst.  
 

The first step of the research was to interpret the traits of catalysts in a particular material. He used the most prevalent methodology for interpretation, but was faced with a theological problem: while chemical reactions and catalyst reactions must accurately consider the flow of electrons, the widely used method does not give such considerations. For instance, the former would consider the reaction of the parallel state when it should interpret the reaction of a non-parallel state. Using the High Performance Computing server (HPC), which is a super computer with around 360 cores, it was possible to solve quantum mechanics that mathematized natural phenomena.
 
Research typically consists of understanding a natural phenomenon and expresses the research results in the form of a formula. Through coding, natural phenomena can be simulated in a computer, and that enables researchers to interpret any phenomena. Lee specifically utilized quantum mechanics computer simulations to understand the conduct of electrons and atoms, thereby solving the problem of the existing methodology. Such computer simulations can be applied in semiconductor materials or energy materials.
 
Computer simulations have the advantage of allowing simultaneous screenings using several computers when developing high performance matters. Lee and his team suggested a guideline to understanding and predicting the new property of matter, and developing a new matter after adopting a computer simulation technique to electrons and energy materials.
 
This thesis in particular suggests a way to clearly establish the reaction mechanism to know how catalytic reactions occur when developing poles for solar cells. While previously it was impossible to perfectly reflect all experiment environments, Lee developed a new methodology that took into account most of the real experiment atmosphere and developed a definite catalytic reaction mechanism. Also, a way to attach electric fields in computer simulations for catalyst reactions with voltage was made possible through the new findings. A catalyst reaction is a chemical reaction, thus requiring electrons to move; however, no methodology was available that took into account the movement of electrons. This new methodology is one that can interpret chemical reactions, with respect to the flow of electrons.
 
“What we do is basic research for the future process of developing real things. There was a need to concretely understand what happens within the development of lithium batteries, solar cells, and fuel cells, which is why we strived to develop a methodology to accurately interpret such theories,” said Lee. He went on to emphasize the need for parallel effort in experiments and computer simulations in order to achieve innovations, and the use of a clear methodology to enhance data credibility.
 
 
 
Kim Hyun-soo        soosoupkimmy@hanyang.ac.kr
Photos by Lee Hyeon-seon