| 학회 |
한국화학공학회 |
| 학술대회 |
2018년 봄 (04/25 ~ 04/27, 창원컨벤션센터) |
| 권호 |
24권 1호, p.1038 |
| 발표분야 |
신진연구자 심포지엄(국내 화학공학 관련 기업체, 대학, 연구소 소속으로 근무 경력 5년 이내인 조교수 또는 전임연구원) |
| 제목 |
Multi-Scale Simulation Framework for Solid-Liquid Interface: Applications in Energy and Environmental Systems |
| 초록 |
The solid-liquid interface is a core physico-chemical component existed in any heterogeneous reaction systems related with energy and environmental applications. Although it is widely used in various applications, the elucidation of physico-chemical properties in interface region is practically difficult. From the recent rapid advances in computational hardware and software, the first-principle quantum mechanics method and the molecular mechanics method are actively used in various research fields. Especially, the multi-scale simulation framework which utilizes both quantum and molecular mechanics methods is a useful tool to analyze the complex solid-liquid interface system. In this presentation, we have focused on the research results of various solid-liquid interface systems, such as CO2 capture/conversion and electrical double layer capacitor etc., using general atomistic computer simulation methods and own-developed new multi-scale simulation method. I would like to introduce how the atomic-scale simulation approaches can interpret complex interfacial phenomena and provide valuable insights in various chemical engineering research fields. |
| 저자 |
임형규 |
| 소속 |
강원대 |
| 키워드 |
Multi-scale Simulation; CO2 Conversion; Density Functional Theory; Molecular Dyanmics; Solid-liquid Interface
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| E-Mail |
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| 원문파일 |
초록 보기 |
