A Molecular Dynamics Study of Enhanced Dynamics and Self-Healing Processes in Nano-Porous Lithium Metasilicate Systems
A Molecular Dynamics Study of Enhanced Dynamics and Self-Healing Processes in Nano-Porous Lithium Metasilicate Systems
复制标题
纳米多孔偏硅酸锂体系中增强动力学和自修复过程的分子动力学研究
DOI：
10.1111/ijag.15511
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Junko Habasaki
中科院分区：
文献类型：
--
作者：
Rundle R P;Davies B I;Dwyer V M;Tilma Todd;Everitt M J;Junko Habasaki
对多孔偏硅酸锂 (Li2SiO3) 体系进行分子动力学 (MD) 模拟，以阐明增强动力学的机制。在多孔偏硅酸锂体系中，预计在NVE条件下，在中密度区域具有最大值的Li离子的扩散系数会增强。随着配位多面体 LiOx 的重新排列，密度降低，扩散系数增加，这意味着离子的笼动动力学的重要性。在最大值之后观察到较大空隙的形成。多孔偏硅酸盐和多孔二硅酸锂的结果比较揭示了Li离子的含量如何影响多孔系统中Li离子的动力学。还检查了 NVE 条件下运行后 NPT 条件下的自愈过程，并表征了修复过程中的结构变化。
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.