B2O3/SiO2 substitution effect on structure and properties of Na2O–CaO–SrO–P2O5–SiO2 bioactive glasses from molecular dynamics simulations

2018 ◽  
Vol 20 (20) ◽  
pp. 14090-14104 ◽  
Author(s):  
Mengguo Ren ◽  
Xiaonan Lu ◽  
Lu Deng ◽  
Po-Hsuen Kuo ◽  
Jincheng Du
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Molecular Dynamics Simulations ◽  
Glass Structure ◽  
Substitution Effect ◽  
Ionic Diffusion ◽  
Structure And Properties ◽  
Bioactive Glasses ◽  
Dynamics Simulations

The effect of B2O3/SiO2 substitution in SrO-containing 55S4.3 bioactive glasses on glass structure and properties, such as ionic diffusion and glass transition temperature, was investigated by combining experiments and molecular dynamics simulations with newly developed potentials.

Prediction of the glass transition temperature and design of phase diagrams of butadiene rubber and styrene–butadiene rubber via molecular dynamics simulations

2017 ◽  
Vol 19 (25) ◽  
pp. 16498-16506 ◽  
Author(s):  
Myung Shin Ryu ◽  
Hyoung Gyu Kim ◽  
Hyun You Kim ◽  
Kyung-Shin Min ◽  
Hak Joo Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Dynamics Simulations ◽  
Phase Diagrams ◽  
Styrene Butadiene Rubber ◽  
Butadiene Rubber ◽  
Dynamics Simulations ◽  
Styrene Butadiene

In this study, we developed an equation to evaluate the pseudo-ternary Tg of quaternary SBR and plotted the ternary contour Tg plot for SBR with a variety of styrene compositions.

Glass transition of ion-containing polymer melts in bulk and thin films

Soft Matter ◽  
2021 ◽  
Vol 17 (37) ◽  
pp. 8420-8433 ◽  
Author(s):  
Wei Li ◽  
Monica Olvera de la Cruz
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Dynamics Simulations ◽  
Polymer Melts ◽  
Transition Behavior ◽  
Dynamics Simulations

We investigate the glass transition behavior of ion-containing polymers via molecular dynamics simulations, revealing its coupling with ionic correlations as well as variations of the glass transition temperature in bulk and thin films.

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