The influence of water on the structure and relaxation of a prototype ionic liquid
Vendredi 10 février 2017 11:00
- Duree : 1 heure
Lieu : ILL 4, Seminar Room (no 163), 71 avenue des Martyrs - Grenoble
Orateur : David L. PRICE (CEMHTI, CNRS, UPR 3079 and Université d'Orléans)
The influence of water on the structure and relaxation of a prototype ionic liquid (IL) C8mimBF4 is examined in the IL-rich regime combining high-energy x-ray diffraction (HEXRD), quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulations. The HEXRD and MD results show that the added water molecules occupy a diffuse coordination shell around the imidazolium ring but are not present around the alkyl tail. A complementary packing of water and imidazolium around BF4 was found, leading to surprisingly small differences in the average structure between the pure IL and the mixture [1].
The QENS and MD simulations results for relaxation of the pure IL and the equimolar mixture with water probed by the dynamics of the C8mim hydrogen atoms in the time range of 2 ps to 1 ns are in excellent agreement. The QENS data show that translational relaxation increases by a factor of 7 on the addition of water, while rotational relaxation involving multiple processes fitted by a KWW function with low β values is speeded up by a factor of 3 on the time scale of the QENS measurements. The MD simulations show that the cation diffusion coefficient, inverse viscosity, and ionic conductivity increase on the addition of water, consistent with the very small change in ionicity. Difficulties in obtaining rotational and translational diffusion coefficients from fits to QENS experiments of ILs will be discussed [2].
[1] O. Borodin, D. L. Price, B. Aoun, M. A. González, J. B. Hooper, M. Kofu, S. Kohara, O. Yamamuro and M.-L. Saboungi, Effect of Water on the Structure of a Prototype Ionic Liquid, Phys. Chem. Chem. Phys 2016, 18, 23474−23481
[2] D. L. Price, O. Borodin, M. A. González, M. Kofu, K. Shibata, T. Yamada, O. Yamamuro and M. L. Saboungi, Relaxation in a Prototype Ionic Liquid : Influence of Water on theDynamics, J. Phys. Chem. Lett. 2017, 8, 715−719
Contact : dubouloz@ill.fr
Discipline évènement : (Physique)
Entité organisatrice : (ILL)
Nature évènement : (Séminaire)
Evènement répétitif : (General ILL Seminar - College 6)
Site de l'évènement : Polygone scientifique
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