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首页> 外文期刊>The Journal of Chemical Physics >Effect of temperature on concentrated electrolytes for advanced lithium ion batteries
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Effect of temperature on concentrated electrolytes for advanced lithium ion batteries

机译：温度对高级锂离子电池浓缩电解质的影响

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摘要

Salt-concentrated electrolytes are emerging as promising electrolytes for advanced lithium ion batteries (LIBs) that can offer high energy density and improved cycle life. To further improve these electrolytes, it is essential to understand their inherent behavior at various operating conditions of LIBs. Molecular dynamics (MD) simulations are extensively used to study various properties of electrolytes and explain the associated molecular-level phenomena. In this study, we use classical MD simulations to probe the properties of the concentrated electrolyte solution of 3 mol/kg lithium hexafluorophosphate (LiPF6) salt in the propylene carbonate solvent at various temperatures ranging from 298 to 378 K. Our results reveal that the properties such as ionic diffusivity and molar conductivity of a concentrated electrolyte are more sensitive to temperature compared to that of dilute electrolytes. The residence time analysis shows that temperature affects the Li+ ion solvation shell dynamics significantly. The effect of temperature on the transport and dynamic properties needs to be accounted carefully while designing better thermal management systems for batteries made with concentrated electrolytes to garner the advantages of these electrolytes.
机译：盐浓电解液正在成为先进锂离子电池（LIB）的有前途的电解液，可以提供高能量密度和改善循环寿命。为了进一步改善这些电解质，有必要了解它们在LIBs各种操作条件下的固有行为。分子动力学（MD）模拟被广泛用于研究电解质的各种性质，并解释相关的分子水平现象。在这项研究中，我们使用经典的MD模拟，在298到378 K的不同温度范围内，探测了3 mol/kg六氟磷酸锂（LiPF6）盐在碳酸丙烯酯溶剂中的浓电解质溶液的性质。我们的结果表明，浓电解质的离子扩散率和摩尔导电率等性质对温度的敏感性比浓电解质更高稀释电解质的浓度。停留时间分析表明，温度对锂离子溶剂化壳动力学有显著影响。在为浓缩电解液制成的电池设计更好的热管理系统以获得这些电解液的优势时，需要仔细考虑温度对传输和动态特性的影响。

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