Large-Scale Generation and Screening of Hypothetical Metal-Organic Frameworks for Applications in Gas Storage and Separations
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- 作者：Christopher E. Wilmer (13)
Randall Q. Snurr (14) - 关键词：Adsorption ; Molecular modeling ; Porous coordination polymers ; Porous crystals
- 刊名：Topics in Current Chemistry
- 出版年：2014
- 出版时间：2014
- 年：2014
- 卷：345
- 期：1
- 页码：257-289
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Randall Q. Snurr (14)
13. Department of Chemical and Petroleum Engineering, University of Pittsburgh, 1249 Benedum Hall, 3700 O’Hara Street, Pittsburgh, 15261, PA, USA
14. Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, IL, 60208, USA - ISSN：1436-5049
文摘
Metal-organic frameworks (MOFs) are porous crystals that are synthesized in a building-block approach that greatly facilitates rational design. MOFs are promising materials for gas storage and separation applications, but they are also intriguing for their potential use as catalysts, electrodes, and drug delivery vehicles. For these reasons, MOFs have spurred a renewed interest in the concept of “crystal engineering,-where the crystal structure of a material is designed to meet application-specific criteria. This chapter reviews recent work in the computational design of MOFs, with an emphasis on high-throughput methods that generate and screen many thousands of candidates automatically.