Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
; Deng, Li
; Wang, Yanting
; Ou-Yang, Zhong-Can] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
; [Wei, Kuo
; Wang, Guodong] Northwest A&F Univ, Coll Sci, Yangling 712100, Shaanxi, Peoples R China
The recent study has revealed that ionic liquids (ILs) with hydroxyl cationic tails are polar liquids without tightly aggregated nonpolar tail domains. Nevertheless, the influence of varying side-chain length on their microscopic structure and dynamics is still unclear. By performing all-atom molecular dynamics simulations for 1-(n-hydroxyalkyl)-3-methylimidazolium nitrate, where n varies from 2 to 12, we found that, with increasing side-chain length, both the nonpolar region and the flexibility of cationic tails increase. The larger nonpolar region pushes both the charged groups (heads and anions) and nonpolar groups (methylene groups on the side chains) to become more organized, while the increasing tail flexibility allows the hydroxyl terminals, to retain a relatively uniform distribution. The increase of side-chain length does not apparently alter the polar nature of the ILs with hydroxyl tails, and has little effect on the total number of formed hydrogen bonds, but slows down the dynamics of ILs.
Wei, K,Deng, L,Wang, YT,et al. Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(13):3642-3649.