Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture

Sichi Li; Marcos F. Calegari Andrade; Anthony J. Varni; Glory A. Russell-Parks; Wade A. Braunecker; Elwin Hunter-Sellars; Maxwell A. T. Marple; Simon H. Pang

doi:10.1039/D3CC02702C

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Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO₂ capture†‡

Sichi Li,

*^a Marcos F. Calegari Andrade,^a Anthony J. Varni,

^a Glory A. Russell-Parks,^bc Wade A. Braunecker,

^bc Elwin Hunter-Sellars,^a Maxwell A. T. Marple

^a and Simon H. Pang

*^a

Author affiliations

* Corresponding authors

^a Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
E-mail: li77@llnl.gov, pang6@llnl.gov

^b National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Co 80401, USA

^c Department of Chemistry, Colorado School of Mines, 1500 Illinois St., Golden, CO 80401, USA

Abstract

Free energy sampling, deep potential molecular dynamics, and characterizations provide insights into the impact of epoxide-functionalization on the hydrogen bonding and mobility of poly(ethylenimine), a promising CO₂ sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO₂ sorbents.

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Article information

DOI: https://doi.org/10.1039/D3CC02702C
Article type: Communication
Submitted: 05 jun 2023
Accepted: 02 aug 2023
First published: 02 aug 2023
This article is Open Access

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Chem. Commun., 2023,59, 10737-10740

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Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO₂ capture

S. Li, M. F. Calegari Andrade, A. J. Varni, G. A. Russell-Parks, W. A. Braunecker, E. Hunter-Sellars, M. A. T. Marple and S. H. Pang, Chem. Commun., 2023, 59, 10737 DOI: 10.1039/D3CC02702C

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