Liquid structure of solvents for electrolyte solutions affects their macroscopic properties of thermodynamics and ion transport. To yield further insight into ion solvation, static/dynamic solvent effect on chemical reactions of ion and ion mobility in ionic liquids, it is indispensable to reveal the liquid structure at a molecular level. However, there are some bothering problems in experimentally studying liquid structure of ionic liquids. Molecular bulkiness and flexibility of the ionic liquid composing ions make it difficult to analyze the liquid structure correctly. Experimental techniques with the aid of theoretical calculations can be useful tools in this subject. For instance, the complicated conformational isomerism of ionic liquid composing ions has been successfully elucidated quantitatively by combination of Raman spectroscopy and quantum calculations. In addition, neutron/X-ray scattering experiments with the aid of molecular dynamics simulations can be effectively applied to reveal the liquid structure of ionic liquids at an atomistic level.

Liquid structure of ionic liquids revealed by scattering experiments with the aid of molecular simulations

239th National Meeting (2010)

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