Modeling Amorphous Microporous Polymers for CO2 Capture and Separations.
Chem Rev
; 118(11): 5488-5538, 2018 06 13.
Article
em En
| MEDLINE
| ID: mdl-29812911
ABSTRACT
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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MEDLINE
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En
Ano de publicação:
2018
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Article