화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2015년 봄 (04/22 ~ 04/24, 제주 ICC)
권호 21권 1호, p.878
발표분야 재료
제목 Multi-scale Modeling of Porous Materials
초록 Porous materials are seen as promising candidates for a wide variety of energy-related applications including carbon capture, methane/hydrogen storage, catalysis, and sensors.  Unfortunately, the number of materials that can be synthesized is extremely large given the diversity of chemistry and structural topologies.  In order to expedite the search for the optimal materials, we have developed a multi-scale modeling framework for this presentation.  Accordingly, we can start with an experimental/hypothetical materials and use both quantum mechanical and classical simulation methods to obtain material properties such as the adsorption isotherms. 
저자 김지한, 정우석, 권오민, 이유한
소속 한국과학기술원
키워드 Porous Materials; Multi-scale Modeling; Molecular Simulations; High-throughput
E-Mail jihankim@kaist.ac.kr
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