title: An estimation of molecular dynamic behaviour in a liquid using core-loss spectroscopy.
abstract: We report an effective approach for estimating the dynamic behaviour of molecules in liquid from their core-loss spectra by combining molecular dynamics simulations and first-principles band-structure calculations. The carbon K-edge of the technologically important methanol was calculated, and the experimental spectra were well reproduced using the presented calculation method, which effectively included multiple-molecule interactions. Several peaks arose from the methanol molecules with different C-O bonding modes, and the splitting of those peaks was sensitively altered by the magnitude of the dynamic behaviour of molecules. These findings allow for estimation of the dynamic behaviour of molecules in liquids using core-loss spectroscopy, and the method offers the potential to identify the dynamic behaviour of the molecules in liquids with high spatial resolution, temporal resolution, and sensitivity.
authors.affiliation: Institute of Industrial Science, the University of Tokyo, Tokyo 153-8505, Japan.
authors.forename: Yoshiki
authors.initials: Y
authors.lastname: Matsui
authors.affiliation: Institute of Industrial Science, the University of Tokyo, Tokyo 153-8505, Japan.
authors.forename: Koichiro
authors.initials: K
authors.lastname: Seki
authors.affiliation: Institute of Industrial Science, the University of Tokyo, Tokyo 153-8505, Japan.
authors.forename: Akihide
authors.initials: A
authors.lastname: Hibara
authors.affiliation: Institute of Industrial Science, the University of Tokyo, Tokyo 153-8505, Japan.
authors.forename: Teruyasu
authors.initials: T
authors.lastname: Mizoguchi