화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2017년 가을 (10/25 ~ 10/27, 대전컨벤션센터)
권호 23권 2호, p.2452
발표분야 Frontiers in separation science & technology symposium(분리기술부문위원회)
제목 Computational Recycling of Metal-Organic Frameworks
초록 The number of metal-organic frameworks (MOFs) have been increasing at a rapid pace the past decade.  Unfortunately, most of these synthesized MOFs are disregarded by the general research community as newer and better performing materials replace the older ones.  In this talk, I will discuss about some of the ways in which computational simulations can revive some of these older structures in silico such that they can be transformed into completely different materials.  This “recycling” of MOFs can be useful exercise to explore the materials space in an unconventional manner that can potentially be fruitful in identifying the optimal materials for various gas storage/separation applications.  In particular, I will discuss about two topics (i.e. interpenetration and defects) in which new materials can be generated that possess completely different adsorption properties compared to their parent materials.
저자 김지한
소속 KAIST 생명학학공학과
키워드 metal-organic frameworks; screening; defects; interpenetration
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