Computational analysis on linker vacancy defective metal-organic frameworks for membrane separation applications = 리간드 공공결함이 금속-유기구조체 분리막 성능에 미치는 영향에 대한 시뮬레이션 연구

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Intra-crystalline defects in metal-organic frameworks (MOFs) are known to have crucial roles in dictating their material properties. In this work, computational simulations were used to induce linker vacancy defects in MOF membranes and to investigate theirinfluence on $H_2/CH_4$ separation. Linker defective structures were created for the 228 candidate MOFs and their separation performances were compared between the defective and the non-defective structures. Our results show that the existence of linker vacancy defects can lead to significant performance changes in the MOF membranes and more importantly, the ranking of the best materials can differ with the defects present. This suggests the importance of taking into account the potential for defects when it comes to materials design for various membrane separation applications.
Advisors
Kim, Jihanresearcher김지한researcher
Description
한국과학기술원 :생명화학공학과,
Publisher
한국과학기술원
Issue Date
2019
Identifier
325007
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2019.2,[iii, 25 p. :]

Keywords

Metal-organic framework▼alinker vacancy defect▼agas separation▼ascreening▼amolecular dynamics▼amonte carlo; membrane; 금속유기구조체▼a리간드 공공결함▼a가스 분리▼a스크리닝▼a분자동역학▼a몬테카를로▼a분리막

URI
http://hdl.handle.net/10203/266312
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=843222&flag=dissertation
Appears in Collection
CBE-Theses_Master(석사논문)
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