http://www.cnr.it/ontology/cnr/individuo/prodotto/ID52445
Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics (Articolo in rivista)
- Type
- Label
- Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics (Articolo in rivista) (literal)
- Anno
- 2011-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1063/1.3565458 (literal)
- Alternative label
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
in The Journal of chemical physics
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Macchiagodena M., Gontrani L., Ramondo F., Triolo A. Caminiti R. (literal)
- Pagina inizio
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- http://dx.doi.org/10.1063/1.3565458 (literal)
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Department of Chemistry, Chemical Engineering and Materials, University of LAquila, via Vetoio, Coppito, I 67100 LAquila, Italy
Department of Chemistry, University of Rome Sapienza, P.le Aldo Moro 5, I 00185 Rome, Italy
CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma 2, Tor Vergata, Rome, Italy (literal)
- Titolo
- Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics (literal)
- 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 cationanion 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. (literal)
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