Lithium-ion batteries (LIBs) have become a core portable energy storage technology due to their high energy density, longevity, and affordability. Nevertheless, their use in low-temperature environments is challenging due to significant Li-metal plating and dendrite growth, sluggish Li-ion desolvation kinetics, and suppressed Li-ion transport. In this study, we employ classical molecular dynamics simulations to provide a mechanistic understanding of the impact of temperature- and concentration-effects on the ionic conductivity of a prototypical battery electrolyte, lithium hexafluorophosphate in ethylene carbonate (LiPF₆/EC). We further investigate the interplay between temperature and ionic speciation via a graph-based clustering analysis that resolves species–specific ionic conductivity contributions. Using these findings, we formulate two fundamental design principles governing electrolyte performance: one for ambient temperature and another for low-temperature conditions. The modeling framework outlined in this work provides a foundation for identifying design principles that can be used to rationally improve the low-temperature performance of LIBs.

中文翻译：

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零度以下电池电解质的结构和传输特性


锂离子电池（LIB）因其高能量密度、长寿命和经济实惠而成为核心便携式储能技术。然而，由于大量的锂金属镀层和枝晶生长、缓慢的锂离子去溶剂化动力学以及抑制的锂离子传输，它们在低温环境中的使用具有挑战性。在这项研究中，我们采用经典的分子动力学模拟来从机理上理解温度和浓度效应对典型电池电解质碳酸亚乙酯中的六氟磷酸锂 (LiPF ₆ /EC) 离子电导率的影响。我们通过基于图形的聚类分析进一步研究温度和离子形态之间的相互作用，该分析解决了物种特定离子电导率的贡献。利用这些发现，我们制定了控制电解质性能的两个基本设计原则：一个用于环境温度，另一个用于低温条件。这项工作中概述的建模框架为确定可用于合理提高锂离子电池低温性能的设计原则提供了基础。