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Structural and dynamic properties of soda–lime–silica in the liquid phase.
- Source :
- Journal of Chemical Physics; 12/7/2020, Vol. 153 Issue 21, p1-9, 9p
- Publication Year :
- 2020
-
Abstract
- Soda–lime–silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and deformation effects. They allowed us to study the structure and diffusion properties of the system at temperatures ranging from 1400 K to 3000 K. We show that Na<superscript>+</superscript> and Ca<superscript>2+</superscript> ions adopt a different structural organization within the silica network, with Ca<superscript>2+</superscript> ions having a greater affinity for non-bridging oxygens than Na<superscript>+</superscript>. We further link this structural behavior to their different diffusivities, suggesting that escaping from the first oxygen coordination shell is the limiting step for the diffusion. Na<superscript>+</superscript> diffuses faster than Ca<superscript>2+</superscript> because it is bonded to a smaller number of non-bridging oxygens. The formed ionic bonds are also less strong in the case of Na<superscript>+</superscript>. [ABSTRACT FROM AUTHOR]
- Subjects :
- IONIC bonds
SILICA
LIQUIDS
MOLECULAR dynamics
DIFFUSION
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 153
- Issue :
- 21
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 147476130
- Full Text :
- https://doi.org/10.1063/5.0029702