Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO 2 capture.

Sichi LiMarcos F Calegari AndradeAnthony J VarniGlory A Russell-ParksWade A BrauneckerElwin Hunter-SellarsMaxwell A T Marple Simon H Pang

Published in: Chemical communications (Cambridge, England) (2023)

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 CO 2 sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO 2 sorbents.

Keyphrases

molecular dynamics
density functional theory
solid phase extraction
minimally invasive
human health
risk assessment
high resolution
climate change