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

Literature Information

Publication Date 2014-11-11
DOI 10.1039/C4CP04718D
Impact Factor 3.676
Authors

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


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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