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Efficient and Accurate Incorporation of Flexibility and Defects into the Modeling of Adsorption in Metal-Organic Frameworks
Efficient and Accurate Incorporation of Flexibility and Defects into the Modeling of Adsorption in Metal-Organic Frameworks
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20260209102912
- ISBN
- 9798265401724
- DDC
- 600
- 저자명
- Yu, Zhenzi.
- 서명/저자
- Efficient and Accurate Incorporation of Flexibility and Defects into the Modeling of Adsorption in Metal-Organic Frameworks
- 발행사항
- [Sl] : Georgia Institute of Technology, 2023
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2023
- 형태사항
- 193 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 87-05, Section: B.
- 주기사항
- Advisor: Sholl, David S.
- 학위논문주기
- Thesis (Ph.D.)--Georgia Institute of Technology, 2023.
- 초록/해제
- 요약Metal-organic frameworks (MOFs) are crystalline nanoporous materials characterized by the presence of organic linkers connected to metal clusters. Although MOFs inherently exhibit flexibility and contain defects, conventional approaches in high throughput computational screening of MOFs generally assume their structures to be rigid and defect-free. The present thesis addresses this limitation by first conducting a comprehensive assessment of flexibility modeling for MOFs and exploring tools that facilitate the incorporation of flexibility into simulations. We investigated the influence of flexibility on adsorption properties using a set of 15 MOFs, thereby acquiring quantitative insights. Additionally, we established a database of defective MOFs and devised accompanying tools for generating the requisite structures. We introduce the concept of a MOF's maximum possible defect concentration and obtain quantitative insights into the influence of defects on adsorption. With the successful development of the models, we employed DMOF-1 as a case study to demonstrate how our models assist in bridging the gap between experimental observations and simulation results for a specific MOF. Through the combination of a flexible defective model with experimental data, we propose that the degradation of DMOF-1 by water arises from water adsorption at defective sites within the MOF. Lastly, given the computationally intensive nature of these investigations, we present preliminary outcomes utilizing machine learning to predict the influence of MOF flexibility and defects. This approach leverages information from adsorption properties predicted using rigid and defect-free structures, as well as other pertinent characteristics of the adsorbates and MOFs.
- 일반주제명
- Mechanical properties
- 일반주제명
- Adsorbents
- 일반주제명
- Adsorption
- 일반주제명
- Water
- 일반주제명
- Boxes
- 일반주제명
- Point defects
- 일반주제명
- Energy
- 일반주제명
- Zeolites
- 일반주제명
- Textbooks
- 일반주제명
- Flexibility
- 일반주제명
- Atomic physics
- 일반주제명
- Mechanics
- 기본자료저록
- Dissertations Abstracts International. 87-05B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■00520260209102912
■006m o d
■007cr#unu||||||||
■020 ▼a9798265401724
■035 ▼a(MiAaPQ)AAI32316159
■035 ▼a(MiAaPQ)GeorgiaTech72695
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a600
■1001 ▼aYu, Zhenzi.
■24510▼aEfficient and Accurate Incorporation of Flexibility and Defects into the Modeling of Adsorption in Metal-Organic Frameworks
■260 ▼a[Sl]▼bGeorgia Institute of Technology▼c2023
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2023
■300 ▼a193 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 87-05, Section: B.
■500 ▼aAdvisor: Sholl, David S.
■5021 ▼aThesis (Ph.D.)--Georgia Institute of Technology, 2023.
■520 ▼aMetal-organic frameworks (MOFs) are crystalline nanoporous materials characterized by the presence of organic linkers connected to metal clusters. Although MOFs inherently exhibit flexibility and contain defects, conventional approaches in high throughput computational screening of MOFs generally assume their structures to be rigid and defect-free. The present thesis addresses this limitation by first conducting a comprehensive assessment of flexibility modeling for MOFs and exploring tools that facilitate the incorporation of flexibility into simulations. We investigated the influence of flexibility on adsorption properties using a set of 15 MOFs, thereby acquiring quantitative insights. Additionally, we established a database of defective MOFs and devised accompanying tools for generating the requisite structures. We introduce the concept of a MOF's maximum possible defect concentration and obtain quantitative insights into the influence of defects on adsorption. With the successful development of the models, we employed DMOF-1 as a case study to demonstrate how our models assist in bridging the gap between experimental observations and simulation results for a specific MOF. Through the combination of a flexible defective model with experimental data, we propose that the degradation of DMOF-1 by water arises from water adsorption at defective sites within the MOF. Lastly, given the computationally intensive nature of these investigations, we present preliminary outcomes utilizing machine learning to predict the influence of MOF flexibility and defects. This approach leverages information from adsorption properties predicted using rigid and defect-free structures, as well as other pertinent characteristics of the adsorbates and MOFs.
■590 ▼aSchool code: 0078.
■650 4▼aMechanical properties
■650 4▼aAdsorbents
■650 4▼aAdsorption
■650 4▼aWater
■650 4▼aBoxes
■650 4▼aPoint defects
■650 4▼aEnergy
■650 4▼aZeolites
■650 4▼aTextbooks
■650 4▼aFlexibility
■650 4▼aAtoms & subatomic particles
■650 4▼aAtomic physics
■650 4▼aMechanics
■690 ▼a0791
■690 ▼a0800
■690 ▼a0748
■690 ▼a0346
■71020▼aGeorgia Institute of Technology.
■7730 ▼tDissertations Abstracts International▼g87-05B.
■790 ▼a0078
■791 ▼aPh.D.
■792 ▼a2023
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17366005▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
