Unraveling the structural and dynamic heterogeneities of hydroxyl-functionalized di-cationic ionic liquids (HFDILs): An integrated ab initio and molecular dynamics approach

Ionic-Liquid-Assisted Capture of Volatile Low-Carbon Alcohols in Printing Plant Exhaust Gas

“…To further explore the nature of interactions between ILs and alcohol molecules, the angular ADD between the IL anions and cations with the alcohol molecule were analyzed by determining the distance ( r ) and angle (θ) between the HBA atom and HBD atom and the corresponding normal vectors. The details of the calculation refer to eq g ( r , θ ) = V n ( r , θ ) N 4 π 2 normalΔ normalr where n ( r ,θ) represents the number of molecules under r and θ; V and N represent the bulk volume and the number of bulk molecules, respectively.…”

“…Angular and Distance Distributions. To further explore the nature of interactions between ILs and alcohol molecules, 46 the angular ADD between the IL anions and cations with the alcohol molecule were analyzed by determining the distance (r) and angle (θ) between the HBA atom and HBD atom and the corresponding normal vectors. The details of the calculation refer to eq 8…”

Complex phase behavior of dihydroxyl-functionalized ionic liquids at low temperature

“…10 However, only a few related research studies on the effect of hydrogen bonding on the liquid/solid phase transition of ILs have been reported up to now. Majid Moosavi 11 and Moloy Sarkar 12 have independently shown that the hydroxyl-functionalized ILs are more heterogeneous and organized than their hydroxyl-free counterparts. Ralf Ludwig 13 has found that strong cation–cation hydrogen bonding could result in cationic clusters, which frustrated the crystallization and helped the vitrification.…”