Insight into the separation mechanism of acetate anion-based ionic liquids on CO2 and N2: A multi-scale simulation study

DFT Study on the Chemical Absorption Mechanism of CO2 in Diamino Protic Ionic Liquids

“…From Figure S1, the minimum ESP (−71.39 kcal/mol) is completely on the side of O atoms on the phenol groups for [DMEDAH]­[4-F-PhO]-b ion pairs, while the minimum ESP (−76.58 kcal/mol) of the [DMEDAH]­[4-F-PhO]-a configuration is between N17 and O30. Moreover, based on the previous reports of our group, because CO 2 gas molecules have linear structures, ESP is symmetrically distributed, and the C atom (CO 2 ) shows a maximum value in the vertical direction. Thus, we speculate that the O atoms on the phenol groups and the N atoms on the primary amine groups may be their interaction sites with CO 2 .…”

“…Finally, according to the protonation occurring on the N atom of primary amine or tertiary amine, the stable configurations of two kinds of [DMEDAH]­[4-F-PhO] and three kinds of [DMEDAH]­[OAc] ion pairs were determined. Additionally, with reference to the calculation procedure of Červinka et al and Wang et al, the MD-based simulated annealing of the abovementioned ion pairs or ion pair–CO 2 configuration was performed, and it is confirmed that all of the geometries correspond to the global energy minimum.…”

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

“…Theoretical studies are a powerful tool in the insight of nanoscopic features in controlling CO 2 absorption by ILs. [23][24][25][26][27] The computational studies of gas phase structure of ILs-CO 2 systems are of great importance, since the ionic interactions in ILs are oen strong to maintain gas-phase structure in liquid phase as well. 28 On the other hand, charge distributions are important in describing the structural and dynamical properties in liquid phase, and the partial atomic charges in the force elds of molecular dynamics (MD) simulations of liquid phase are obtained using electronic density and molecular electrostatic potential in gas phase.…”