We report the results from a X-Ray scattering study of imidazolium-based ionic liquid containing the chloride anion. The systems studied were the series of 1-alkyl-3-methylimidazolium-chlorides ([Rmim][Cl]) with R = butyl, [bmim][Cl], R = hexyl, [hmim][Cl] and R= octyl, [omim][Cl]. The structure of these liquids was also investigated through molecular dynamics. Simulations were performed using OPLS-AA force field in NVT ensemble. The measured diffraction patterns are compared with the theoretical spectra obtained from model geometries derived from molecular dynamics trajectories. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol. Using our model, we also determined the local structure of the liquid through radial distribution functions. The mutual positions of the cation-anion units as well as the conformation of the alkyl chain of the cation were investigated in the series. The local structure and the conformation of the alkyl chain of the cation for this series of ionic liquids were compared with the results of the series 1-alkyl-3-methylimidazolium-hexafluorophosphates ([Rmim][PF6]). The comparison shades light on the role played by the nature of the anion and by its dimension.

X-RAY SCATTERING AND MOLECULAR DYNAMICS STUDY OF LIQUID 1-ALKYL-3-METHYLIMIDAZOLIUM-CHLORIDES / M., Macchiagodena; F., Ramondo; A., Triolo; Caminiti, Ruggero. - ELETTRONICO. - (2010), pp. .-.. (Intervento presentato al convegno International Conference on Ionic Liquids for Electrochemical Devices ILED-2 tenutosi a Roma nel 9-11 june 2010).

X-RAY SCATTERING AND MOLECULAR DYNAMICS STUDY OF LIQUID 1-ALKYL-3-METHYLIMIDAZOLIUM-CHLORIDES

CAMINITI, Ruggero
2010

Abstract

We report the results from a X-Ray scattering study of imidazolium-based ionic liquid containing the chloride anion. The systems studied were the series of 1-alkyl-3-methylimidazolium-chlorides ([Rmim][Cl]) with R = butyl, [bmim][Cl], R = hexyl, [hmim][Cl] and R= octyl, [omim][Cl]. The structure of these liquids was also investigated through molecular dynamics. Simulations were performed using OPLS-AA force field in NVT ensemble. The measured diffraction patterns are compared with the theoretical spectra obtained from model geometries derived from molecular dynamics trajectories. This comparison provides both a tool for interpretation of experiments and a way to validate the computational protocol. Using our model, we also determined the local structure of the liquid through radial distribution functions. The mutual positions of the cation-anion units as well as the conformation of the alkyl chain of the cation were investigated in the series. The local structure and the conformation of the alkyl chain of the cation for this series of ionic liquids were compared with the results of the series 1-alkyl-3-methylimidazolium-hexafluorophosphates ([Rmim][PF6]). The comparison shades light on the role played by the nature of the anion and by its dimension.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/390897
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