title: Liquid structure of trihexyltetradecylphosphonium chloride at ambient temperature: an X-ray scattering and simulation study.
abstract: We report on an experimental and simulation study done on a representative room temperature ionic liquid, namely tetradecyltrihexylphosphonium chloride, at ambient conditions. The study was conducted using small and wide angle X-ray scattering and molecular dynamics simulations. Both approaches converge in indicating that this material is characterized by the existence of strong P-Cl interactions (with characteristic distances between 3.5 and 5.0 A) and by the occurrence of nanoscale segregation, despite the symmetric nature of the cation and similarly to other room temperature ionic liquids. A good agreement is found between the structure factor and pair correlation functions obtained from MD simulations and the corresponding experimental observables, thus strongly validating the interaction potential used in the simulations.
authors.affiliation: Dipartimento di Chimica, Universita degli Studi di Cagliari, Cittadella universitaria di Monserrato 09042 Monserrato, CA, Italy.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Gontrani
authors.forename: Olga
authors.initials: O
authors.lastname: Russina
authors.forename: Fabrizio Lo
authors.initials: FL
authors.lastname: Celso
authors.forename: Ruggero
authors.initials: R
authors.lastname: Caminiti
authors.forename: Gary
authors.initials: G
authors.lastname: Annat
authors.forename: Alessandro
authors.initials: A
authors.lastname: Triolo