We performed molecular dynamics simulations of lithium-sulfur-graphene compounds using reactive force fields, providing a time scale to observe atomistic features relevant to the microscopic behavior of the of the bulk of sulfur-based cathodes to be used beyond our present Li-ion batteries. The samples we used were set to realistic geometries through sophisticated protocols to simulate ultrafast reactions that occur within the picosecond range, thus allowing us to get some insights into the characteristics of the bulk material in working cathodes of Li–S batteries, which are mixed with carbon to increase the poor electronic conductivity of S. We report chemical speciation and geometrical data at atomistic levels. We observed that slowly lithiated cathodes were more stable and with higher density than those that were suddenly fully-lithiated. We did not observe molecular Li 2 S formation; however, we observed an amorphous solid arrangement with the same stoichiometry of ...

中文翻译：

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硫-石墨烯化合物的锂化反应力场分子动力学模拟

我们使用反作用力场对锂-硫-石墨烯化合物进行了分子动力学模拟，提供了一个时间尺度，以观察与将要用于我们目前的锂离子电池的大部分硫基阴极的微观行为相关的原子特征。通过复杂的协议，我们使用的样品被设置为逼真的几何形状，以模拟在皮秒范围内发生的超快反应，从而使我们能够深入了解Li-S电池工作阴极中的大块材料的特性，这些材料与碳会增加S的不良电导率。我们报告了原子级的化学形态和几何数据。我们观察到，与突然完全锂化的阴极相比，缓慢锂化的阴极更稳定且密度更高。我们没有观察到分子Li 2 S的形成。但是，我们观察到化学计量与...相同的无定形固体排列。