Please use this identifier to cite or link to this item: https://doi.org/10.1039/c0cs00128g
Title: Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: From zeolites, metal-organic frameworks to protein crystals
Authors: Jiang, J. 
Babarao, R.
Hu, Z.
Issue Date: Jul-2011
Citation: Jiang, J., Babarao, R., Hu, Z. (2011-07). Molecular simulations for energy, environmental and pharmaceutical applications of nanoporous materials: From zeolites, metal-organic frameworks to protein crystals. Chemical Society Reviews 40 (7) : 3599-3612. ScholarBank@NUS Repository. https://doi.org/10.1039/c0cs00128g
Abstract: Nanoporous materials have widespread applications in chemical industry, but the pathway from laboratory synthesis and testing to practical utilization of nanoporous materials is substantially challenging and requires fundamental understanding from the bottom up. With ever-growing computational resources, molecular simulations have become an indispensable tool for material characterization, screening and design. This tutorial review summarizes the recent simulation studies in zeolites, metal-organic frameworks and protein crystals, and provides a molecular overview for energy, environmental and pharmaceutical applications of nanoporous materials with increasing degree of complexity in building blocks. It is demonstrated that molecular-level studies can bridge the gap between physical and engineering sciences, unravel microscopic insights that are otherwise experimentally inaccessible, and assist in the rational design of new materials. The review is concluded with major challenges in future simulation exploration of novel nanoporous materials for emerging applications. © 2011 The Royal Society of Chemistry.
Source Title: Chemical Society Reviews
URI: http://scholarbank.nus.edu.sg/handle/10635/90850
ISSN: 03060012
DOI: 10.1039/c0cs00128g
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