Prediction of hetero-interpenetration using geometry-based method in metal-organic frameworks기하학적 방법을 통한 유기금속구조체들의 상호침투현상 예측

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We present a computational algorithm that can screen through a database of metal?organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and IRMOF-8) were selected as target materials and our algorithm identified PCN-68 and PCN-610 as matching candidates for interpenetration. Molecular simulation results indicate that the interpenetrated MOFs possess enhanced methane and hydrogen adsorption properties compared to the parent materials.
Advisors
Kim, Ji Hanresearcher김지한researcher
Description
한국과학기술원 :생명화학공학과,
Publisher
한국과학기술원
Issue Date
2017
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2017.8,[iv, 25 p. :]

Keywords

Metal-Organic Frameworks▼aHetero-Interpenetration▼aGrand Canonical Monte Carlo▼aGas Adsorption▼aMax-Min Distance Filter; 금속유기구조체▼a상호침투현상▼a몬테카를로▼a기체 흡착▼a최대-최소 거리 필터

URI
http://hdl.handle.net/10203/243095
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=718615&flag=dissertation
Appears in Collection
CBE-Theses_Master(석사논문)
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