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Updated: Jul 19, 2025

Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture
Published on: September 29, 2023
Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture
Sichi Li1, Marcos F Calegari Andrade1, Anthony J Varni1
1Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA 94550, USA. li77@llnl.gov.
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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