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Porous Pseudomaterials for Studying Structure-Property Relationships of Gas Adsorption
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| 자료유형 | 학위논문 |
|---|---|
| 서명/저자사항 | Porous Pseudomaterials for Studying Structure-Property Relationships of Gas Adsorption. |
| 개인저자 | Kaija, Alec Reino. |
| 단체저자명 | University of Pittsburgh. Swanson School of Engineering. |
| 발행사항 | [S.l.]: University of Pittsburgh., 2019. |
| 발행사항 | Ann Arbor: ProQuest Dissertations & Theses, 2019. |
| 형태사항 | 143 p. |
| 기본자료 저록 | Dissertations Abstracts International 81-04B. Dissertation Abstract International |
| ISBN | 9781088371886 |
| 학위논문주기 | Thesis (Ph.D.)--University of Pittsburgh, 2019. |
| 일반주기 |
Source: Dissertations Abstracts International, Volume: 81-04, Section: B.
Advisor: Wilmer, Christopher E. |
| 이용제한사항 | This item must not be sold to any third party vendors. |
| 요약 | The discovery in 1995 of metal-organic frameworks (MOFs)-with record-breaking surface areas-sparked exponential growth in research efforts dedicated to the development of new porous adsorbents, particularly for energy related gas storage applications. However, despite their promise, decades of research have yet to yield MOFs that perform well enough for many of these applications, particularly high-pressure vehicular natural gas storage and post-combustion carbon capture. To understand why, I developed a novel computational methodology for generating large (100,000+) libraries of randomly configured Lennard-Jones (LJ) crystals, or "pseudomaterials", with the intention of calculating various adsorption-related properties of interest en masse using grand canonical Monte Carlo (GCMC) simulations. These libraries were used to map an n-dimensional structure-property space, where n refers to the number different structure- and property-parameters.One approach for generating these libraries of pseudomaterials is random sampling, where each structure is generated algorithmically at random |
| 일반주제명 | Chemical engineering. Engineering. |
| 언어 | 영어 |
| 바로가기 | 
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