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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.

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

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