Unravelling structure and dynamics of pyrrolidinium based amino acid ionic liquids for CO2 capture: A combined DFT and MD study

Key Points

• Pyrrolidinium-based ionic liquids are highly effective for CO2 capture applications, demonstrating unique structural properties.
• Density functional theory and molecular dynamics simulations show how these ionic liquids interact with CO2 molecules.
• The combination of simulation methods provides insights into the dynamics of the ionic liquids, enhancing their applicability in CO2 capture.
• These findings may guide future development of efficient materials for environmental CO2 reduction strategies.