Structures of [Li(glyme)]+ complexes and their interactions with anions in equimolar mixtures of glymes and Li[TFSA]: analysis by molecular dynamics simulations

Seiji Tsuzuki; Wataru Shinoda; Masaru Matsugami; Yasuhiro Umebayashi; Kazuhide Ueno; Toshihiko Mandai; Shiro Seki; Kaoru Dokko; Masayoshi Watanabe

doi:10.1039/C4CP04718D

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Structures of [Li(glyme)]⁺ complexes and their interactions with anions in equimolar mixtures of glymes and Li[TFSA]: analysis by molecular dynamics simulations†

Seiji Tsuzuki,*^a Wataru Shinoda,^b Masaru Matsugami,^c Yasuhiro Umebayashi,^d Kazuhide Ueno,^e Toshihiko Mandai,^e Shiro Seki,^f Kaoru Dokko^e and Masayoshi Watanabe^e

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* Corresponding authors

^a Research Initiative of Computational Sciences (RICS), Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
E-mail: s.tsuzuki@aist.go.jp

^b Department of Applied Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Japan

^c Kumamoto National College of Technology, 2659-2, Suya, Koshi, Kumamoto 861-1102, Japan

^d Graduate School of Science and Technology Niigata University 8050, Ikarashi, 2-no-cho, Nishi-ku, Niigata City, Japan

^e Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501, Japan

^f Central Research Institute of Electric Power Industry (CRIEPI), 2-11-1 Iwado-kita, Komae, Tokyo 201-8511, Japan

Abstract

Molecular dynamics simulations of equimolar mixtures of glymes (triglyme and tetraglyme) and Li[TFSA] (lithium bis(trifluoromethylsulfonyl)amide) show that the glyme chain length affects the coordination geometries of Li⁺, which induces the changes in interactions between the [Li(glyme)]⁺ complex and [TFSA]⁻ anions and diffusion of ions in the equimolar mixtures.

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Article information

DOI: https://doi.org/10.1039/C4CP04718D
Article type: Communication
Submitted: 17 Oct 2014
Accepted: 10 Nov 2014
First published: 11 Nov 2014

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Phys. Chem. Chem. Phys., 2015,17, 126-129

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Structures of [Li(glyme)]⁺ complexes and their interactions with anions in equimolar mixtures of glymes and Li[TFSA]: analysis by molecular dynamics simulations

S. Tsuzuki, W. Shinoda, M. Matsugami, Y. Umebayashi, K. Ueno, T. Mandai, S. Seki, K. Dokko and M. Watanabe, Phys. Chem. Chem. Phys., 2015, 17, 126 DOI: 10.1039/C4CP04718D

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