DFT and COSMO-RS studies on dicationic ionic liquids (DILs) as potential candidates for CO₂ capture: the effects of alkyl side chain length and symmetry in cations

Abstract

The weaker interaction energy between anions and cations, the stronger interaction of a CO2 molecule with the cation. Also, the selectivity of CO2 from H2, CO and CH4 gases decreases slightly with increasing the length of side alkyl chains.

Molecular Recognition between Carbon Dioxide and Biodegradable Hydrogel Models: A Density Functional Theory (DFT) Investigation

“…This provides a more detailed understanding of the absorption process, enabling the design of more efficient and effective hydrogels. Furthermore, our approach also considers the environmental impact and cost-effectiveness of the absorbent materials, ensuring a sustainable and economically viable solution to CO 2 capture [ 17 , 18 ]. This work, therefore, not only contributes to the advancement of CCUS technology but also paves the way for the development of next-generation absorbents for greenhouse gas capture.…”