| LDR | | 02337nmm uu200433 4500 |
| 001 | | 000000331298 |
| 005 | | 20240805164115 |
| 008 | | 181129s2018 |||||||||||||||||c||eng d |
| 020 | |
▼a 9780438325555 |
| 035 | |
▼a (MiAaPQ)AAI10841273 |
| 035 | |
▼a (MiAaPQ)berkeley:18074 |
| 040 | |
▼a MiAaPQ
▼c MiAaPQ
▼d 248032 |
| 082 | 0 |
▼a 541 |
| 100 | 1 |
▼a Mercado, Rocio. |
| 245 | 10 |
▼a Computationally-Driven Investigations Towards Better Gas Adsorption Materials. |
| 260 | |
▼a [S.l.] :
▼b University of California, Berkeley.,
▼c 2018 |
| 260 | 1 |
▼a Ann Arbor :
▼b ProQuest Dissertations & Theses,
▼c 2018 |
| 300 | |
▼a 235 p. |
| 500 | |
▼a Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B. |
| 500 | |
▼a Adviser: Berend Smit. |
| 502 | 1 |
▼a Thesis (Ph.D.)--University of California, Berkeley, 2018. |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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 |
| 520 | |
▼a 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. |
| 590 | |
▼a School code: 0028. |
| 650 | 4 |
▼a Physical chemistry. |
| 650 | 4 |
▼a Chemistry. |
| 690 | |
▼a 0494 |
| 690 | |
▼a 0485 |
| 710 | 20 |
▼a University of California, Berkeley.
▼b Chemistry. |
| 773 | 0 |
▼t Dissertation Abstracts International
▼g 80-01B(E). |
| 773 | |
▼t Dissertation Abstract International |
| 790 | |
▼a 0028 |
| 791 | |
▼a Ph.D. |
| 792 | |
▼a 2018 |
| 793 | |
▼a English |
| 856 | 40 |
▼u http://www.riss.kr/pdu/ddodLink.do?id=T14999778
▼n KERIS |
| 980 | |
▼a 201812
▼f 2019 |
| 990 | |
▼a 관리자 |