Modeling Amorphous Microporous Polymers for CO2 Capture and Separations

Modeling Amorphous Microporous Polymers for CO2 Capture and Separations

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 approache...

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Veröffentlicht in:Chemical reviews 2018-06, Vol.118 (11), p.5488-5538
Hauptverfasser: Kupgan, Grit, Abbott, Lauren J, Hart, Kyle E, Colina, Coray M
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INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
MATERIALS SCIENCE
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container_title Chemical reviews
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creator Kupgan, Grit
Abbott, Lauren J
Hart, Kyle E
Colina, Coray M
description 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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MATERIALS SCIENCE
title Modeling Amorphous Microporous Polymers for CO2 Capture and Separations
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