화학공학소재연구정보센터
학회 한국화학공학회
학술대회 2019년 봄 (04/24 ~ 04/26, 제주국제컨벤션센터)
권호 25권 1호, p.298
발표분야 분리기술(Separation Technology)
제목 Computational Exploration of functionalized Zirconium Metal-Organic Polyhedra (MOP)
초록 Metal-Organic Polyhedra (MOP) are an emerging class of  discrete molecules with predesigned porosity. Depending on the pore size, the window size, and the type of ligand, MOP can be used for gas storage, separation, and catalysis applications. One of the less understood, but important physical properties of MOP is the positions of ligands that form the windows. In this work, we have used molecular modeling to analyze the window size distributions and the relative energetic stability of MOP structures as a function of the ligand orientations.
저자 윤성현, 정용철, 김주용
소속 부산대
키워드 가스분리
E-Mail greg@pusan.ac.kr
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