Enhanced Hydrogen Bonding via Epoxide-Functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture

Sichi Li, Marcos Calegari Andrade, Anthony Varni, Glory Russell-Parks, Wade Braunecker, Elwin Hunter-Sellars, Maxwell Marple, Simon Pang

Research output: Contribution to journalArticlepeer-review

1 Scopus Citations

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.

Original languageAmerican English
Pages (from-to)10737-10740
Number of pages4
JournalChemical Communications
Volume59
Issue number72
DOIs
StatePublished - 2023

Bibliographical note

Publisher Copyright:
© 2023 The Royal Society of Chemistry.

NREL Publication Number

  • NREL/JA-5900-86412

Keywords

  • carbon capture
  • CO2 sorbents
  • epoxide functionalization
  • free energy sampling
  • hydrogen bonding
  • mobility
  • molecular dynamics

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