scholarly journals Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations

Polymer ◽  
2021 ◽  
Vol 218 ◽  
pp. 123495
Author(s):  
Anas Karuth ◽  
Amirhadi Alesadi ◽  
Wenjie Xia ◽  
Bakhtiyor Rasulev
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Molecular Dynamics Simulations ◽  
Amorphous Polymers ◽  
Dynamics Simulations

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.

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