Elucidating the Role of Interfacial Hydrogen Bonds on Glass Transition Temperature Change in a Poly(Vinyl Alcohol)/SiO 2 Polymer‐Nanocomposite by Noncovalent Interaction Characterization and Atomistic Molecular Dynamics Simulations

2020 ◽  
Vol 41 (21) ◽  
pp. 2000240
Author(s):  
Ritwik Panigrahi ◽  
Souvik Chakraborty ◽  
Jun Ye ◽  
Geraldine S. Lim ◽  
Freda C. H. Lim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Hydrogen Bonds ◽  
Polymer Nanocomposite ◽  
Noncovalent Interaction ◽  
Poly Vinyl Alcohol ◽  
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.

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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