Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• Chemical communications (Cambridge, England), 2023-09, Vol.59 (72), p.10737-10740

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2023

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.