Molecular Analysis of Electrolyte for Lithium-Air Batteryby MD Simulations

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  • UEMURA Suguru
    Department of Mechanical and Control Engineering, Tokyo Institute of Technology,2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8550, Japan
  • OCHIAI George
    Department of Mechanical and Control Engineering, Tokyo Institute of Technology,2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8550, Japan
  • KAWAMURA Katsuyuki
    Graduate Schole of Environmental Sience, Okayama University,3-1-1, Tsushima-Naka, Kita-ku, Okayama, 700-8530, Japan
  • HIRAI Shuichiro
    Department of Mechanical and Control Engineering, Tokyo Institute of Technology,2-12-1, Ookayama, Meguro-ku, Tokyo, 152-8550, Japan

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Other Title
  • MDを用いたリチウム空気電池電解液の分子挙動解析

Abstract

The aqueous lithium-air battery is receiving considerable research attention because of its high theoretical energy density. However, high-power discharge has not been achieved. Because ion transport phenomena in the battery determine current density, molecular interpretation of the electrolyte is required to improve the battery performance. In order to clarify the fundamental mechanism, the present study investigated LiCl electrolyte by using molecular dynamics simulation. The results showed that hydrated structures of Cl- and Li+ were reproduced successfully. Although the LiCl solution is categorized as strong electrolyte, Cl- and Li+ existed with forming ion-pair. Formation of cluster structure was also suggested under higher concentration condition. As a result, the reduction of self-diffusion coefficient caused by the increasing of hydration radius was investigated.

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