Currently, the dominating energy storage device remains the battery, particularly the lithium battery. Lithium/lithium-ion batteries are used for various applications. For example, lithium battery powered pipeline inspection tools are used by the oil and gas industry for internal inspection of pipelines. Lithium batteries are complex devices whose performance optimization requires a good understanding of physical processes that occur on multiple time and length scales. Optimization of the electrolyte, in particular, needs detailed, fundamental, molecular level understanding of the chemical and mechanical features that lead to stable electrolytes such as good interfacial lithium transport properties, thermal stability and safety. In this work, we use molecular dynamics (MD) computational technique to investigate thermodynamic and dynamics properties for various carbonate-based electrolyte systems of lithium-ion batteries.

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