The study of dynamics heterogeneity and slow down of silica by molecular dynamics simulation

3rd International Workshop on Theoretical and Computational Physics: Complex Systems and Interdisciplinary Physics;40th National Conference on Theoretical Physics

物理学;计算机科学

San, L.T.^1 ; Hung, P.K.^1 ; Hue, H.V.^2

Department of Computational Physics, Hanoi University of Science and Technology, 1 Dai Co Viet, Hanoi, Viet Nam^1

Tay Nguyen University, 567 Le Duan-Buon Ma Thuot-Dak Lak, Viet Nam^2

关键词: Co-ordination cell;    Dynamic heterogeneity;    Dynamics heterogeneity;    Long lifetime;    Molecular dynamics simulations;    Time evolutions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/726/1/012020/pdf
DOI  :  10.1088/1742-6596/726/1/012020

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We have numerically studied the diffusion in silica liquids via the SiOx→ SiOx±1, OSiy→ OSiy±1reactions and coordination cells (CC). Five models with temperatures from 1000 to 3500 K have been constructed by molecular dynamics simulation. We reveal that the reactions happen not randomly in the space. In addition, the reactions correlated strongly with the mobility of CC atom. Further we examine the clustering of atoms having unbroken bonds and restored bonds. The time evolution of these clusters under temperature is also considered. The simulation shows that both slow down and dynamic heterogeneity (DH) is related not only to the percolation of restored-rigid clusters near glass transition but also to their long lifetime.