期刊
CHEMICAL REVIEWS
卷 118, 期 11, 页码 5488-5538出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemrev.7b00691
关键词
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资金
- National Science Foundation [DMR-1604376, ACI-1613155]
- University of Florida Preeminence Initiative
- U.S. Department of Energy, Office of Science, Basic Energy Sciences as part of the Computational Chemical Sciences Program [DE-FG02-17ER16362]
This review concentrates on the advances of atomistic molecular simulations to design and evaluate amorphous microporous polymeric materials for CO2 capture and separations. A description of atomistic molecular simulations is provided, including simulation techniques, structural generation approaches, relaxation and equilibration methodologies, and considerations needed for validation of simulated samples. The review provides general guidelines and a comprehensive update of the recent literature (since 2007) to promote the acceleration of the discovery and screening of amorphous microporous polymers for CO2 capture and separation processes.
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