한국신재생에너지학회:학술대회논문집
- 2010.11a
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- Pages.113.2-113.2
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- 2010
Covalent Organic Frameworks for Extremely High Reversible $CO_2$ and $H_2$ Uptake Capacity : A Multiscale Simulation Approach
우수한 가역적 이산화탄소 및 수소 저장성능을 가지는 공유결합성 유기적 골격구조체에 관한 다중스케일 접근법을 이용한 연구
- Published : 2010.11.16
Abstract
We report that the novel covalent organic frameworks (COFs) are capable of reversibly providing an extremely high uptake capacity of carbon dioxide and hydrogen at room temperature. These COFs are designed based on the multiscale simulations approach via the combination of ab initio calculations and force-field calculations. For this goal, we explore the adsorption sites of carbon dioxide and hydrogen on COFs, their porosity, as well as carbon dioxide adsorption isotherms. We identify the binding sites and energies of
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