We report for the first time joined energy dispersed x-ray and neutron diffraction experiments on a series of (both protiated and selectively deuteriated) 1-alkyl-3-methylimidazolium hexafluorophosphate salts (alkyl = butyl, hexyl, octyl) at ambient conditions. The x-ray experimental data are used to optimize the interaction potential used for running molecular dynamics simulations on these systems. Such a potential leads to a good description of neutron scattering data from the samples without additional refinement, thus further validating the potential definition. The molecular dynamics simulations were used to access microscopic information on the morphology of the proposed systems, thus probing the role played by alkyl chain length on the structure. The comparison of x-ray weighted and neutron-weighted computed diffraction patterns allows the rationalization of several diffraction features. Further insight into cation-anion coordination and alkyl chain conformational equilibrium is provided on the basis of the MD-derived snapshots, confirming and extending previously obtained results on these issues. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3565458]

Macchiagodena, M., Gontrani, L., Ramondo, F., Triolo, A., Caminiti, R. (2011). Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics. THE JOURNAL OF CHEMICAL PHYSICS, 134(11) [10.1063/1.3565458].

Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics

Gontrani, Lorenzo
Investigation
;
2011-01-01

Abstract

We report for the first time joined energy dispersed x-ray and neutron diffraction experiments on a series of (both protiated and selectively deuteriated) 1-alkyl-3-methylimidazolium hexafluorophosphate salts (alkyl = butyl, hexyl, octyl) at ambient conditions. The x-ray experimental data are used to optimize the interaction potential used for running molecular dynamics simulations on these systems. Such a potential leads to a good description of neutron scattering data from the samples without additional refinement, thus further validating the potential definition. The molecular dynamics simulations were used to access microscopic information on the morphology of the proposed systems, thus probing the role played by alkyl chain length on the structure. The comparison of x-ray weighted and neutron-weighted computed diffraction patterns allows the rationalization of several diffraction features. Further insight into cation-anion coordination and alkyl chain conformational equilibrium is provided on the basis of the MD-derived snapshots, confirming and extending previously obtained results on these issues. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3565458]
2011
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - CHIMICA FISICA
English
Macchiagodena, M., Gontrani, L., Ramondo, F., Triolo, A., Caminiti, R. (2011). Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics. THE JOURNAL OF CHEMICAL PHYSICS, 134(11) [10.1063/1.3565458].
Macchiagodena, M; Gontrani, L; Ramondo, F; Triolo, A; Caminiti, R
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/294510
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