Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids

Thummuru, Dhileep Nagi Reddy and Mallik, Bhabani Shankar (2017) Structure and Dynamics of Hydroxyl-Functionalized Protic Ammonium Carboxylate Ionic Liquids. The Journal of Physical Chemistry A. ISSN 1089-5639 (In Press)

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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 hydroxyl group is present on cation, dynamics become very slow and it forms the strong hydrogen bond with carboxylate oxygen atoms of the anion. The hydroxyl functionalized ILs show more dynamic diversity than the structurally similar ILs.

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IITH Creators:
IITH CreatorsORCiD
Mallik, Bhabani Shankar
Item Type: Article
Subjects: Chemistry > Physical chemistry
Divisions: Department of Chemistry
Depositing User: Team Library
Date Deposited: 03 Oct 2017 04:08
Last Modified: 03 Oct 2017 04:08
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