A molecular dynamics study of the ionic liquid, choline acetate. Issue 22 (18th May 2016)

• Record Type: Journal Article
• Authors: Willcox, Jon A. L.; Kim, Hyunjin; Kim, Hyung J.
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 22(2016)
• Page Start: 14850
• Page End: 14858
• Publication Date: 2016-05-18
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp01031h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Choline acetate – a cheap and environmentally friendly ionic liquid – is characterized using molecular dynamics simulations. Abstract : Structural and dynamic properties of the ionic liquid (IL) choline acetate are studied using molecular dynamics (MD) simulations. The hydroxyl group of choline shows significant hydrogen-bonding interactions with the oxygen atoms of acetate. Nearly all choline cations are found to form a hydrogen bond with acetate anions at 400 K, while about 67% of cations participate in hydrogen-bonding interactions at 600 K. At 400 K, subdiffusive and prominent non-Gaussian behavior persist for t > 10 ns. At 600 K, the usual diffusion regime is obtained after a few hundred ps of subdiffusive behavior. Analysis of reorientational motions of acetate ions, particularly those of their short axes, indicates a high degree of dynamic heterogeneity, in agreement with previous work on different IL systems.