Yamaguchi Tsuyoshi, Yoshida Koji, Yamaguchi Toshio, Kameda Yasuo, Ikeda Kazutaka, Otomo Toshiya
Department of Molecular Design and Engineering, Graduate School of Engineering, Nagoya University , Furo-cho, Chikusa, Nagoya, Aichi 464-8603, Japan.
Department of Chemistry, Faculty of Science, Fukuoka University , Nanakuma, Jonan, Fukuoka 814-0180, Japan.
J Phys Chem B. 2017 Jun 1;121(21):5355-5362. doi: 10.1021/acs.jpcb.7b00686. Epub 2017 May 18.
The prepeak structure of a 3 mol/kg solution of LiClO in propylene carbonate (PC) was studied by both neutron diffraction with isotopic substitution (NDIS) and molecular dynamics (MD) simulation. The NDIS data showed that the intensity of the prepeak decreases experimentally with an increase in the scattering length of the lithium atom from Li to Li in PC-d. On the other hand, although the prepeak was observed in solutions of both PC-d and PC-h, it disappears when the 1:1 mixture of PC-d and PC-h was used as the solvent. The prepeak structure and its variation with the isotope substitution were reproduced well by MD simulation, and they were explained in terms of the contrast of the scattering length densities of the ionic and nonpolar domains.
