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Computationally-Driven Investigations Towards Better Gas Adsorption Materials
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| 자료유형 | E-Book |
|---|---|
| 개인저자 | Mercado, Rocio. |
| 단체저자명 | University of California, Berkeley. Chemistry. |
| 서명/저자사항 | Computationally-Driven Investigations Towards Better Gas Adsorption Materials. |
| 발행사항 | [S.l.] : University of California, Berkeley., 2018 |
| 발행사항 | Ann Arbor : ProQuest Dissertations & Theses, 2018 |
| 형태사항 | 235 p. |
| 소장본 주기 | School code: 0028. |
| ISBN | 9780438325555 |
| 일반주기 |
Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B.
Adviser: Berend Smit. |
| 요약 | In this thesis, I investigate nanoporous materials such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) for various gas adsorption applications using a wide array of computational methods. These types of materials are i |
| 요약 | In the first chapter, I introduce nanoporous materials and the various molecular mechanics methods which can be used to study them. I also introduce the topic of in silico materials design. Then, in the next chapter, I discuss the development of |
| 요약 | Following this work, in the third chapter we discuss the use of the DFT-derived force field to study the dynamical behavior of greenhouse gases in the same MOF series. Much of this work was done in collaboration with experimentalists who used NM |
| 요약 | In the fourth chapter, I switch gears and discuss the use of computational methods for the design of new materials, first to characterize experimentally synthesized materials, and then to construct a database of thousands of new COF structures. |
| 일반주제명 | Physical chemistry. Chemistry. |
| 언어 | 영어 |
| 기본자료 저록 | Dissertation Abstracts International80-01B(E). Dissertation Abstract International |
| 대출바로가기 | http://www.riss.kr/pdu/ddodLink.do?id=T14999778 |
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| No. | 등록번호 | 청구기호 | 소장처 | 도서상태 | 반납예정일 | 예약 | 서비스 | 매체정보 |
|---|---|---|---|---|---|---|---|---|
| 1 | WE00025625 | 541 | 가야대학교// | 대출가능 |
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