scholarly journals Molecular Dynamics Study of Structural Properties of Refining Slag with Various CaO/Al2O3 Ratios

Minerals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 398
Author(s):  
Hongxuan Zhao ◽  
Jingshe Li ◽  
Shufeng Yang ◽  
Jie Liu ◽  
Wei Liu
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Slag System ◽  
Mass Ratio ◽  
Refining Slag ◽  
Micro Structure ◽  
Free Oxygen ◽  
Diffusion Capacity ◽  
Dynamics Simulations ◽  
And Diffusion

SiO2-Al2O3-CaO-MgO is the main type of refining slag in a ladle furnace. Here the effects of the CaO/Al2O3 mass ratio on the structural properties of the refining slag system are studied by molecular dynamics simulations. The pair distribution function, coordination number, micro-structure unit and diffusion capacity were analyzed. An increase in the CaO/Al2O3 ratio did not change the bond lengths of these units. However, an increase of the CaO/Al2O3 ratio caused more charge compensators to be introduced into the refining slag system, which led to conversion of free oxygen and non-bridging oxygen to tricluster oxygen and bridging oxygen in the system. Moreover, this augmented the content of relatively stable 4- and 5-coordinate Al. As the micro-structure of the system became more complex, the overall diffusion capacity of the refining slag became poorer. In the micro-structure, the diffusion capabilities of different atoms decreased in the following order: Mg > Ca > O > Al > Si.

Adaptive structure of gels and microgels with sliding cross-links: enhanced softness, stretchability and permeability

Soft Matter ◽  
2018 ◽  
Vol 14 (24) ◽  
pp. 5098-5105 ◽  
Author(s):  
Alexey A. Gavrilov ◽  
Igor I. Potemkin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Mechanical And Structural Properties ◽  
Adaptive Structure ◽  
Cross Links ◽  
Dynamics Simulations

We propose an experimentally-inspired model of gels and microgels with sliding cross-links, and use this model to study the mechanical and structural properties with molecular dynamics simulations.

Molecular-Dynamics Analysis of the Structural Properties of Silica during Cooling

2008 ◽  
Vol 139 ◽  
pp. 101-106 ◽  
Author(s):  
Byoung Min Lee ◽  
Shinji Munetoh ◽  
Teruaki Motooka ◽  
Yeo Wan Yun ◽  
Kyu Mann Lee
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Structural Properties ◽  
Diffusion Coefficients ◽  
The Self ◽  
Dynamics Analysis ◽  
Self Diffusion ◽  
Dynamics Simulations ◽  
Potential Parameters

The structural properties of SiO2 liquid during cooling have been investigated by molecular dynamics simulations. The interatomic forces acting on the particles are calculated by the modified Tersoff potential parameters. The glass transition temperature and structural properties of the resulting SiO2 system at various temperatures have been investigated. The fivefold coordinations of Si and threefold coordinations of O atoms were observed, and the coordination defects of system decrease with decreasing temperature up to 17 % at 300 K. The self-diffusion coefficients for Si and O atoms drop to almost zero below 3000 K. The structures were distorted at high temperatures, but very stable atomic network persisted up to high temperature in the liquid state.

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