Distribution of Sodium and Diffusion Mechanism in Sodium Silicate Liquid
Molecular dynamic simulation is employed to study the structural properties and diffusion mechanism in sodium silicate (Na2O.4SiO4). Structural characteristics are clarified through the pair radial distribution function, distribution of SiOx coordination units, network structure. The simulation r...
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| 格式: | Article |
| 語言: | English |
| 出版: |
H. : ĐHQGHN
2019
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| 主題: | |
| 在線閱讀: | http://repository.vnu.edu.vn/handle/VNU_123/67238 https//doi.org/ 10.25073/2588-1124/vnumap.4354 |
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| 總結: | Molecular dynamic simulation is employed to study the structural properties and
diffusion mechanism in sodium silicate (Na2O.4SiO4). Structural characteristics are clarified through
the pair radial distribution function, distribution of SiOx coordination units, network structure. The
simulation results reveal that the structure of Na2O.4SiO4 liquid consists of one Si-O network that
is mainly formed by SiO4 units. The spatial distribution of sodium is non-uniform; sodium tends to
be in the non-bridging oxygen-simplexes and in larger-radius simplex. Moreover, the sodium
density for non-bridging oxygen region is significantly higher than the one for others region. Further,
we find that Si and O diffuse by bond break-reformation mechanism, while the motion of Na consists
of two parallel processes. Firstly, Na atoms hop from one to another O within a disordered network
where each bridging oxygen (BO) has one site, while a non-bridging oxygen (NBO) possesses two
sites. The average resident time for Na staying near NBO is much longer than that near BO. |
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