화학공학소재연구정보센터
학회 한국공업화학회
학술대회 2019년 봄 (05/01 ~ 05/03, 부산 벡스코(BEXCO))
권호 23권 1호
발표분야 환경·에너지_포스터
제목 Computational Research 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
소속 부산대
키워드 MOP; window; ligand
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