Header menu link for other important links
X
Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids
D.N.R. Thummuru,
Published in American Chemical Society
2017
PMID: 28945094
Volume: 121
   
Issue: 42
Pages: 8097 - 8107
Abstract
We performed classical molecular dynamics simulations to investigate the structure and dynamics of protic ionic liquids, 2-hydroxy ethylammonium acetate, ethylammonium hydroxyacetate, and 2-hydroxyethylammonium hydroxyacetate at ambient conditions. Structural properties such as density, radial distribution functions, spatial distribution functions, and structure factors have been calculated. Dynamic properties such as mean square displacements, as well as residence and hydrogen bond dynamics have also been calculated. Hydrogen bond lifetimes and residence times change with the addition of hydroxyl groups. We observe that when a hydroxyl group is present on the cation, dynamics become very slow and it forms a strong hydrogen bond with carboxylate oxygen atoms of the anion. The hydroxyl functionalized ILs show more dynamic diversity than structurally similar ILs. © 2017 American Chemical Society.
About the journal
JournalData powered by TypesetJournal of Physical Chemistry A
PublisherData powered by TypesetAmerican Chemical Society
ISSN10895639