Study of dynamics and structure in sodium silicate glasses. Molecular dynamics simulation.

2022 ◽  
Vol 581 ◽  
pp. 121398
Author(s):  
L.T. San ◽  
N.V. Yen ◽  
N.T. Thao ◽  
P.K. Hung ◽  
Fumiya Noritake
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Sodium Silicate ◽  
Silicate Glasses ◽  
Dynamics Simulation

Potentials for Molecular Dynamics Simulation of Silicate Glasses

1990 ◽  
Vol 5 (1-2) ◽  
pp. 1-7 ◽  
Author(s):  
B. Vessal ◽  
M. Amini ◽  
M. Leslie ◽  
C. R. A. Catlow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Silicate Glasses ◽  
Dynamics Simulation

scholarly journals The Microstructural Transformation and Dynamical Properties in Sodium-silicate: Molecular Dynamics Simulation

2020 ◽  
Vol 36 (2) ◽  
Author(s):  
Nguyen Thi Thanh Ha ◽  
Tran Thuy Duong ◽  
Nguyen Hoai Anh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Sodium Silicate ◽  
Diffusion Mechanism ◽  
Sodium Atom ◽  
Dynamics Simulation ◽  
Basic Unit ◽  
Angle Distribution ◽  
Microstructural Transformation ◽  
And Diffusion

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 SiOx (x=4,5,6), OSiy (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 SiOx and OSiy 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.

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