Effect of structure on molecular dynamics in glass-forming liquids The case of aromaticity

2021 ◽  
pp. 117757
Author(s):  
B. Yao ◽  
Z. Wojnarowska ◽  
M. Paluch
2018 ◽  
Author(s):  
Kenshiro Matsui ◽  
Kunio Fujiwara ◽  
Yoshitaka Ueki ◽  
Masahiko Shibahara

2020 ◽  
Vol 978 ◽  
pp. 436-445
Author(s):  
Mouparna Manna ◽  
Snehanshu Pal

In this present study, molecular dynamics (MD) simulation has been performed to investigate the influence of applied hydrostatic compressive and tensile pressure on glass forming process of Ni62Nb38 bimetallic glass using embedded atom method (EAM). During fast cooling (~10 K ps-1), tensile and compressive pressure has been applied having 0.001 GPa,0.01 GPa and 0.1 GPa magnitude. The glass transition temperature (Tg) for each pressurized (Tensile and Compressive nature) cooling case has been calculated and Tg is found to be dependent on both magnitude and nature of the pressure applied during cooling process.Voronoi cluster analysis has also been carried out to identify the structural evaluation during hydrostatically pressurised fast cooling process. In case of both hydrostatic tensile and compressive pressurised cooling processes, Tgincreases with the increase of pressure from 0.001 GPa to 0.1 GPa in magnitude.


2020 ◽  
Vol 22 (4) ◽  
pp. 2557-2565 ◽  
Author(s):  
Qi-Long Cao ◽  
Pan-Pan Wang ◽  
Duo-Hui Huang

Molecular dynamics simulations of Ni36Zr64, Cu65Zr35 and Ni80Al20 were carried out over a broad range of temperature (900–3000 K) to investigate the Stokes–Einstein (SE) relation for glass-forming melts.


2020 ◽  
Vol 22 (32) ◽  
pp. 17948-17959
Author(s):  
Hubert Hellwig ◽  
Andrzej Nowok ◽  
Jan Grzegorz Małecki ◽  
Piotr Kuś ◽  
Agnieszka Jędrzejowska ◽  
...  

The dielectric properties, glass transition temperature and molecular dynamics of thiacrown ethers are strongly dependent on the thiacrown ring type.


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