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Issue 3, 2017
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X-ray and molecular dynamics studies of butylammonium butanoate–water binary mixtures

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Abstract

The nanostructural organisation of mixtures of the ionic liquid (butylammonium butanoate) and water at several mole fractions of water has been investigated using small and wide angle X-ray scattering (S-WAXS) and molecular dynamics (MD) simulations. The presence of a first sharp diffraction peak (FSDP) in the pure ionic liquid has been observed, experimentally and theoretically, suggesting the possibility of segregation of domains of different polarity in the system. With increasing dilution in water, the prepeak is shifted towards smaller Q values, and becomes very weak, while the principal peak moves towards larger Q values. These phenomena suggest the disruption of the hydrogen-bonded network of the ionic liquid, primarily through hydrogen bonding of the anion to water, a conclusion supported by MD simulations.

Graphical abstract: X-ray and molecular dynamics studies of butylammonium butanoate–water binary mixtures

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The article was received on 06 Oct 2016, accepted on 19 Dec 2016 and first published on 19 Dec 2016


Article type: Paper
DOI: 10.1039/C6CP06860J
Citation: Phys. Chem. Chem. Phys., 2017,19, 1975-1981
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    X-ray and molecular dynamics studies of butylammonium butanoate–water binary mixtures

    U. Salma, M. Usula, R. Caminiti, L. Gontrani, N. V. Plechkova and K. R. Seddon, Phys. Chem. Chem. Phys., 2017, 19, 1975
    DOI: 10.1039/C6CP06860J

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