Computational screening for 3-dimensional core-shell metal-organic frameworks@covalent-organic frameworks3차원 코어쉘 구조의 금속-유기 구조체@공유결합-유기 구조체에 대한 전산 스크리닝

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dc.contributor.advisorKim, Jihan-
dc.contributor.advisor김지한-
dc.contributor.authorPark, Hyun-Soo-
dc.date.accessioned2021-05-12T19:37:30Z-
dc.date.available2021-05-12T19:37:30Z-
dc.date.issued2020-
dc.identifier.urihttp://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=910846&flag=dissertationen_US
dc.identifier.urihttp://hdl.handle.net/10203/284050-
dc.description학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2020.2,[iii, 20 p. :]-
dc.description.abstractWhile Covalent-organic frameworks (COFs) have regarded as candidates for specific applications, the synthesizing issues of COFs with single crystallinity remain a challenge for especially 3-dimensional COFs. Herein, we have developed a screening algorithm with rational design that MOFs are utilized as substrates in order to hetero-epitaxial growth for 3D COF using computational simulation. The algorithm with bottom-up approach can predict the interface of MOF@COF at the atomic/molecular level in order to make 3D COFs the higher crystallinity. The algorithm have two main steps. The first step is super-lattices matching between distinct Miller planes of MOFs and (001) Miller plane of COFs considering the translational and rotational motion. The second step identifies the boning at the interface between MOFs and COFs. Consequently, 44 pairs of MOF@COF resulted from the algorithm can be candidates for hetero-epitaxial growth of 3-dimensional COFs on the surface of MOFs as substrates.-
dc.languageeng-
dc.publisher한국과학기술원-
dc.subjectmetal-organic frameworks▼acovalent-organic frameworks▼acore-shell▼alattice matching▼acomputational screening-
dc.subject금속-유기 구조체▼a공유결합-유기 구조체▼a코어-쉘▼a격자 맞춤▼a전산 스크리닝-
dc.titleComputational screening for 3-dimensional core-shell metal-organic frameworks@covalent-organic frameworks-
dc.title.alternative3차원 코어쉘 구조의 금속-유기 구조체@공유결합-유기 구조체에 대한 전산 스크리닝-
dc.typeThesis(Master)-
dc.identifier.CNRN325007-
dc.description.department한국과학기술원 :생명화학공학과,-
dc.contributor.alternativeauthor박현수-
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