Computational analysis of porous materials for $CO_2$ capture under humid conditions = 수분 환경에서 이산화탄소 포집을 위한 다공성 물질의 컴퓨터 시뮬레이션 분석

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Porous materials such as zeolites and metal-organic frameworks (MOFs) have attracted much interest as adsorbents in applications for carbon capture due to its potential of low regeneration cost. One of the issues is that most well-known porous materials show significantly degraded $CO_2$ capture capabilities under humid conditions. Accordingly, computational methods that can screen and analyze optimal material structures are quite important to reveal mechanisms of carbon capture performance in the presence of moisture for materials discovery and development prior to synthesis. In this thesis, three research topics were investigated with Monte Carlo simulations. First, computational screening of hundreds of pure silica zeolites was performed to identify materials that show enhanced $CO_2$ uptake under humid conditions. The screening results show that the enhancement of $CO_2$ uptake can be obtained by several structures. In addition, it was revealed that the $CO_2$ adsorption performance could be either enhanced or degraded depending on the separations of the $CO_2/H_2O$ binding sites. Second, sensitivities of key features for $CO_2$ and $H_2O$ pure isotherms on $CO_2$ capture performance in the presence of water were analyzed using the ideal adsorbed solution theory (IAST) with a combined isotherm models. Through the analysis, favorable directions and ranges of variations for isotherm features are suggested to achieve higher $CO_2/H_2O$ uptake selectivity and $CO_2$ uptake. Lastly, structure-property maps with a large number of simulation data for MOFs were constructed to understand and model structurally deformed MOFs caused by exposure to humid air. From the analysis of the structure-property map, it was demonstrated that experimental deformed MOFs share similar adsorption and geometric properties with the nearest neighbor crystalline MOFs. Using this transferability, properties of deformed MOFs can be inferred from the computed properties of the corresponding nearest neighbor crystalline MOFs, enabling a way to model amorphous materials without structural information.
Kim, Jihanresearcher김지한researcher
한국과학기술원 :생명화학공학과,
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학위논문(박사) - 한국과학기술원 : 생명화학공학과, 2018.2,[xii, 90 p. :]


다공성 물질▼a제올라이트▼a금속-유기물 구조체▼a몬테카를로 시뮬레이션▼a컴퓨터 시뮬레이션 선별연구▼a수분 환경▼a이상흡착용액이론▼a흡착등온선 파라미터▼a구조-물질 맵▼a상호교환성; porous materials▼azeolite▼ametal-organic framework▼aMonte Carlo simulation▼acomputational screening▼ahumid condition▼aideal adsorbed solution theory▼aisotherm feature▼astructure-property map▼atransferability

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