A study on the plasticity of soda-lime silica glass via molecular dynamics simulations

2017 ◽  
Vol 147 (17) ◽  
pp. 174501 ◽  
Author(s):  
Shingo Urata ◽  
Yosuke Sato
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silica Glass ◽  
Soda Lime ◽  
Soda Lime Silica Glass ◽  
Dynamics Simulations

scholarly journals Structural models of bioactive glasses from molecular dynamics simulations

2009 ◽  
Vol 465 (2104) ◽  
pp. 1003-1027 ◽  
Author(s):  
Antonio Tilocca
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Computer Modelling ◽  
Soda Lime ◽  
Structural Features ◽  
Bioactive Glasses ◽  
Bioactive Materials ◽  
Biological Environment ◽  
Dynamics Simulations ◽  
Living Tissues

The bioactive mechanism, by which living tissues attach to and integrate with an artificial implant through stable chemical bonds, is at the core of many current medical applications of biomaterials, as well as of novel promising applications in tissue engineering. Having been employed in these applications for almost 40 years, soda-lime phosphosilicate glasses such as 45S5 represent today the paradigm of bioactive materials. Despite their strategical importance in the field, the relationship between the structure and the activity of a glass composition in a biological environment has not been studied in detail. This fundamental gap negatively affects further progress, for instance, to improve the chemical durability and tailor the biodegradability of these materials for specific applications. This paper reviews recent advances in computer modelling of bioactive glasses based on molecular dynamics simulations, which are starting to unveil key structural features of these materials, thus contributing to improve our fundamental understanding of how bioactive materials work.

Amorphous silica from the Rigid Unit Mode approach

2000 ◽  
Vol 64 (3) ◽  
pp. 377-388 ◽  
Author(s):  
M. T. Dove ◽  
K. D. Hammonds ◽  
M. J. Harris ◽  
V. Heine ◽  
D. A. Keen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Of States ◽  
Amorphous Silica ◽  
Energy Cost ◽  
Silica Glass ◽  
Crystalline Phases ◽  
Dynamics Simulations

AbstractWe apply the Rigid Unit Mode model, which was initially developed for crystalline silicates, to the study of the flexibility of silica glass. Using a density-of-states approach we show that silica glass has the same flexibility against infinitesimal displacements of crystalline phases. Molecular dynamics simulations also show that parts of the silica structure are able to undergo large spontaneous changes through reorientations of the SiO4 tetrahedra with no energy cost.

Structure and vibrations of cerium in silica glass from molecular dynamics simulations

2020 ◽  
Vol 104 (1) ◽  
pp. 208-217
Author(s):  
Ye Tian ◽  
Wei Han ◽  
Xiaodong Yuan ◽  
Dongxia Hu ◽  
Wanguo Zheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silica Glass ◽  
Dynamics Simulations
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