Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 121, Issue 42, Pages 8097-8107Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.7b05995
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Funding
- Council of Scientific & Industrial Research, India [01(2728)/13/EMR-II]
- UGC, India
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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 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.
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