Select dynamic and structural properties of the ionic liquid, choline-acetate, and its mixtures with water are studied via molecular dynamics simulations. Choline has the ability to form hydrogen bonds via its hydroxyl hydrogen, while acetate oxygen atoms are quite effective at accepting hydrogen bonds. Slow transport of ions observed at low mol fraction of water is attributed to strong attractive intermolecular interactions, including hydrogen bonding between choline and acetate. As water is introduced to the system in small quantities, hydrogen bonding between ions does not appear to show a significant decrease. For further insight, the size distribution of hydrogen-bonded clusters is analyzed.

Computer simulation study of the ionic liquid, chloline acetate, and its mixtures with water

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.