Modeling Amorphous Microporous Polymers for CO 2 Capture and Separations

This review concentrates on the advances of atomistic molecular simulations to design and evaluate amorphous microporous polymeric materials for CO capture and separations. A description of atomistic molecular simulations is provided, including simulation techniques, structural generation approaches...

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Bibliographic Details
Published inChemical reviews Vol. 118; no. 11; pp. 5488 - 5538
Main Authors Kupgan, Grit, Abbott, Lauren J, Hart, Kyle E, Colina, Coray M
Format Journal Article
LanguageEnglish
Published United States 13.06.2018
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Summary:This review concentrates on the advances of atomistic molecular simulations to design and evaluate amorphous microporous polymeric materials for CO 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 CO capture and separation processes.
ISSN:0009-2665
1520-6890
DOI:10.1021/acs.chemrev.7b00691