| 학회 |
한국고분자학회 |
| 학술대회 |
2014년 가을 (10/06 ~ 10/08, 제주 ICC) |
| 권호 |
39권 2호 |
| 발표분야 |
고분자구조 및 물성 |
| 제목 |
Theoretical and Experimental Studies of H2 Adsorption in PorPhyrin-Paddle-wheel Frameworks |
| 초록 |
Porphyrin based metal-organic frameworks especially PPFs (Porphyrin-paddle wheel frameworks) have been attractive for gas storing ability, derived from their high metal tunability and unsaturated metal centers. Despite their interesting characteristics and porosity, both theoretical and experimental studies of the gas sorption ability of PPF series have not been progressed so much. Herein, the GCMC simulations of H2, CO2 and CO sorption of zinc based PPF (PPF-1) were performed to estimate the quantity and the location of each adsorbed gases in PPF-1. All the simulated results were compared and well fitted to the experimental results. Locate simulations of above gases also supported the CO2 selectivity of PPF-1 due to the existence of open metal centers. Obtained simulation conditions will be used for calculating sorption properties of PPF-1 for other gases such as CH4, O2 or even gas mixtures. |
| 저자 |
김일주, 김영훈, 김윤정, 정윤, 한채혁, 최은영
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| 소속 |
한국과학영재학교 |
| 키워드 |
PPF-1; Gas sorption property; GCMC simulation
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| E-Mail |
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