Lithium–sulfur (Li–S) batteries are widely regarded as the most promising batteries for the future due to their higher specific capacity and lower prices. Various strategies are utilized to alleviate the shortcomings of Li–S batteries failing to reach theoretical capacity. However, basic research at the molecular level continues to be lacking. Therefore, we use molecular dynamics to study the details of the solvated structure of Li–S batteries electrolyte and the nature of the transport process, revealing the relationship between the solvated structure of the electrolyte of LiPF₆ and the organic solvent ethylene carbonate/dimethyl carbonate (EC/DMC). The electrolyte of Li₂S₄ was first simulated in a pure solvent environment. Then the LiPF₆ salt was added to the model to simulate a typical electrolyte for a working Li–S battery. Regarding the rationality of the solvent system, various reference systems such as density, dielectric constant, viscosity and diffusion coefficient of the solvent were used for verification. And the detailed composition of the first solvation shell of the polysulfate ion and the coordination number of the ions are discussed. These results provide new insights into the use of EC/DMC electrolytes in Li–S batteries, while at the same time providing a basis for efficient future predictions of electrolyte structure and transport in complex electrode confinements.

中文翻译：

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锂硫电池碳酸盐基电解质中溶剂化纳米结构的分子动力学模拟

锂硫（Li-S）电池因其更高的比容量和更低的价格而被广泛认为是未来最有前途的电池。各种策略被用来缓解锂硫电池未能达到理论容量的缺点。然而，仍然缺乏分子水平的基础研究。因此，我们利用分子动力学研究了Li-S电池电解液溶剂化结构的细节和输运过程的性质，揭示了LiPF ₆电解液的溶剂化结构与有机溶剂碳酸亚乙酯/碳酸二甲酯之间的关系。 (EC/DMC)。_{Li 2} S ₄的电解质首先在纯溶剂环境中进行模拟。然后是 LiPF ₆将盐添加到模型中以模拟正常工作的锂硫电池的典型电解质。关于溶剂体系的合理性，采用溶剂的密度、介电常数、粘度、扩散系数等多种参考体系进行验证。并讨论了多硫酸根离子第一溶剂化壳层的详细组成和离子的配位数。这些结果为在锂硫电池中使用 EC/DMC 电解质提供了新的见解，同时为未来有效预测复杂电极限制中的电解质结构和传输提供了基础。