Molecular dynamics (MD) simulations of porous lithium metasilicate (Li₂SiO₃) systems have been done to clarify the mechanism of enhanced dynamics. In the porous lithium metasilicate system, enhancement of the diffusion coefficient of Li ions having the maximum in the medium density region is predicted in the NVE condition. Increasing of the diffusion coefficient occurred with decreasing density with rearrangement of coordination polyhedra, LiOx, and it means the importance of caging dynamics of ions. The formation of larger voids is observed after the maximum. Comparison of results of porous metasilicates and porous lithium disilicates revealed that how the contents of Li ions affected the dynamics of Li ions in porous systems. Self‐healing processes in NPT conditions after the runs in NVE conditions are also examined and structural changes during the healing processes are characterized.

中文翻译：

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纳米多孔偏硅酸锂体系中增强动力学和自我修复过程的分子动力学研究

多孔硅酸锂（Li ₂ SiO ₃）的分子动力学（MD）模拟）系统已经完成，以阐明增强动力的机制。在多孔偏硅酸锂体系中，在NVE条件下，预测了在中等密度区域具有最大值的Li离子的扩散系数的提高。随着配位多面体LiOx的重新排列，扩散系数的增加随着密度的降低而发生，这意味着离子笼养动力学的重要性。最大值之后观察到较大的空隙的形成。多孔偏硅酸盐和多孔二硅酸锂的结果比较表明，锂离子的含量如何影响多孔系统中锂离子的动力学。在NVE条件下运行后，还要检查NPT条件下的自愈过程，并表征愈合过程中的结构变化。