In this work, a computational framework is proposed by utilizing molecular dynamics simulation to explore the existing relation between molecular structure and ionic conductivity of the electrolyte system [LiPF₆+(EC+DMC 1:1)] consisting of a mixture of cyclic ethylene carbonate (EC) and acyclic dimethyl carbonate (DMC) solvents and lithium hexafluorophosphate (LiPF₆) salt to propose as a novel mixed organic solvent-based electrolytes to promote the performance of lithium-ion batteries (LIBs). To acquire a clear understanding of the structural and transport properties of the designed electrolytes, quantum chemistry (QC) calculations and molecular dynamics (MD) simulation are used. In the first step, the accurate molecular structures of the studied electrolytes in addition to their corresponding atomic partial charges are evaluated. The MD simulations are performed at 330 K varying the LiPF₆ concentration (0.5 M to 2.2 M). Analysis of the obtained results indicated that ionic diffusivity and conductivity of the electrolytes are dependent on the structure of solvated ions and lithium salt (LiPF₆) concentration. It is found that the obtained MD simulation results are in reasonable agreement with experimental results.

A representation of dependence of transport properties of electrolyte system [LiPF6 +(EC+DMC 1:1)] as function of salt concentration to be used in Lithium-ion batteries (LIBs).

中文翻译：

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盐浓度对锂离子电池混合碳酸酯基电解质性能的影响：分子动力学模拟研究。

在这项工作中，利用分子动力学模拟提出了一个计算框架，以探索由环状碳酸亚乙酯组成的电解质体系[LiPF ₆ +（EC + DMC 1：1）]的分子结构与离子电导率之间的现有关系。（EC）和无环碳酸二甲酯（DMC）溶剂以及六氟磷酸锂（LiPF ₆盐被提议作为一种新型的基于混合有机溶剂的电解质，以提高锂离子电池（LIB）的性能。为了清楚地了解所设计电解质的结构和传输特性，使用了量子化学（QC）计算和分子动力学（MD）模拟。第一步，评估所研究电解质的准确分子结构以及相应的原子部分电荷。MD仿真是在330 K的LiPF ₆浓度（0.5 M至2.2 M）下进行的。对所得结果的分析表明，电解质的离子扩散率和电导率取决于溶剂化离子和锂盐的结构（LiPF ₆） 浓度。发现所获得的MD模拟结果与实验结果合理吻合。

表示电解质系统[LiPF6 +（EC + DMC 1：1）]的传输特性与盐浓度的函数关系，该锂盐将用于锂离子电池（LIBs）中。