F1-2 Molecular fluid dynamics of Li^+ ions forming solvation structures

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 which well 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 complexity of the materials and the flow dynamics. In particular, stable solvation shells which prevent fluent flows of Li^+ ions are considered to cause the mobility reduction. In this study, we cany out molecular dynamics analyses to investigate the diffusivity of Li^+ ions in electrolyte, focusing on the solvation number of Li^+ ions. The diffusion coefficient is discussed as a ftinction of salt concentrations. Consequently, it is found that the behavior of solvent molecules which form solvation shells around Li^+ ion is very effective to the diffiusivity of solvation structures.
一般社団法人日本機械学会の論文
2010-09-23