T0501-4-5 リチウムイオンの流動性に対する溶媒和構造の影響([T0501-4]マイクロ・ナノスケールの熱流体現象(4))

概要

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Li-ion chargeable batteries are widely used for many portable devices.In recent years, markets of Li-ion battery have grown rapidly due to expansion of Electric Vehicles (EVs). The importance of improvements in its capacitance, energy efficiency, and reliability are reconsidered. We have studied to construct analytical models of Li-ion battery that predict experimental results. In charge and discharge processes, interacting with surroundings, Li^+ ions and anions flow through three regions: the electrodes, the separator, and the electrolyte. However, this mechanism is not clarified in detail due to the complexity. In particular, stable solvation shells that prevent smooth flow of Li^+ ions are considered to cause the mobility reductions. In the present study, we suggest a theoretical model and MD simulation model that treat large scale systems with coarse graining and include solvation effects. Three potentials are prepared for Li^+ and solvent molecules, for repulsions between Li^+ ions and for solvent to solvent interactions. In this paper, we focus on ion flow in electrolyte. Using this model, molecular fluid dynamics are simulated against applied electric fields and the flow characteristics are well explained by theoretical models from the microscopic viewpoint. It is indicated that more solvent molecules than the smallest solvation shell contribute to decay the Li^+ ionic current.
一般社団法人日本機械学会の論文
2010-09-04