X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures

Umme Salma*, Marianna Usula, Ruggero Caminiti, Lorenzo Gontrani, Natalia V. Plechkova, Kenneth R. Seddon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1975-1981
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number3
Early online date19 Dec 2016
Publication statusEarly online date - 19 Dec 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures'. Together they form a unique fingerprint.

Cite this