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

Area of Science:

• Materials Science
• Chemical Engineering
• Computational Chemistry

Background:

• Poly(ethylenimine) (PEI) is a promising sorbent for carbon dioxide (CO2) capture.
• Understanding the molecular mechanisms behind PEI degradation and functionalization is crucial for improving its performance and longevity.
• Epoxide functionalization has shown potential in enhancing CO2 sorbent properties.

Purpose of the Study:

• To investigate the impact of epoxide functionalization on the hydrogen bonding and molecular mobility of poly(ethylenimine).
• To provide molecular-level insights into the anti-degradation effects of epoxide functionalization in CO2 sorbents.
• To explore new strategies for designing more durable and efficient CO2 capture materials.

Main Methods:

• Free energy sampling simulations.
• Deep potential molecular dynamics (DPMD).
• Material characterization techniques.

Main Results:

• Epoxide functionalization significantly alters hydrogen bonding networks within poly(ethylenimine).
• Enhanced molecular mobility was observed in functionalized poly(ethylenimine).
• These changes contribute to the improved stability and anti-degradation properties of the CO2 sorbent.

Conclusions:

• Epoxide functionalization effectively enhances the durability of poly(ethylenimine) based CO2 sorbents.
• The study provides a mechanistic understanding of how functionalization impacts sorbent performance.
• This work paves the way for the rational design of next-generation, robust CO2 capture materials.