title: X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures.
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.
authors.affiliation: Dipartimento di Chimica, Università di Roma, La Sapienza, P. le Aldo Moro 5, I-00185 Roma, Italy. umme.salma@uniroma1.it lorenzo.gontrani@uniroma1.it.
authors.forename: Umme
authors.identifier: http://orcid.org/0000-0003-2986-6804
authors.initials: U
authors.lastname: Salma
authors.affiliation: Dipartimento di Scienze Chimiche e Geologiche - Università degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. 8, I-09042 Monserrato, Italy.
authors.forename: Marianna
authors.initials: M
authors.lastname: Usula
authors.affiliation: Dipartimento di Chimica, Università di Roma, La Sapienza, P. le Aldo Moro 5, I-00185 Roma, Italy. umme.salma@uniroma1.it lorenzo.gontrani@uniroma1.it.
authors.forename: Ruggero
authors.initials: R
authors.lastname: Caminiti
authors.affiliation: Dipartimento di Chimica, Università di Roma, La Sapienza, P. le Aldo Moro 5, I-00185 Roma, Italy. umme.salma@uniroma1.it lorenzo.gontrani@uniroma1.it.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Gontrani
authors.affiliation: QUILL, The Queen's University of Belfast, Stranmillis Road, Belfast, Northern Ireland BT9 5AG, UK.
authors.forename: Natalia V
authors.initials: NV
authors.lastname: Plechkova
authors.affiliation: QUILL, The Queen's University of Belfast, Stranmillis Road, Belfast, Northern Ireland BT9 5AG, UK.
authors.forename: Kenneth R
authors.initials: KR
authors.lastname: Seddon