TY - JOUR AU - Thi Thanh Ha, Nguyen AU - Duong, Tran Thuy AU - Hoai Anh, Nguyen PY - 2020 TI - The Microstructural Transformation and Dynamical Properties in Sodium-silicate: Molecular Dynamics Simulation JF - VNU Journal of Science: Mathematics - Physics; Vol 36 No 2 DO - 10.25073/2588-1124/vnumap.4428 KW - N2 - Molecular dynamics simulation of sodium-silicate has been carried out to investigate the microstructural transformation and diffusion mechanism. The microstructure of sodium silicate is studied by the pair radial distribution function, distribution of SiO x (x=4,5,6), OSi y (y=2,3) basic unit, bond angle distribution. The simulation results show that the structure of sodium silicate occurs the transformation from a tetrahedral structure to an octahedral structure under pressure. The additional network-modifying cation oxide breaking up this network by the generation of non-bridging O atoms and it has a slight effect on the topology of SiO x and OSi y units. Moreover, the diffusion of network- former atom in sodium-silicate melt is anomaly and diffusion coefficient for sodium atom is much larger than for oxygen or silicon atom. The simulation proves two diffusion mechanisms of the network-former atoms and modifier atoms. UR - https://js.vnu.edu.vn/MaP/article/view/4428