Molecular dynamics simulation study of glass transition in hydrated Nafion

2014 ◽  
Vol 52 (13) ◽  
pp. 907-915 ◽  
Author(s):  
M. Ozmaian ◽  
R. Naghdabadi
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation

Formation and Magic Number Characteristic of Clusters during Rapid Solidification of Mg2Ca

2014 ◽  
Vol 997 ◽  
pp. 438-441 ◽  
Author(s):  
Li Li Zhou ◽  
Chong Xing ◽  
You Lin Peng
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Size Distribution ◽  
Rapid Solidification ◽  
Simulation Study ◽  
Magic Number ◽  
Dynamics Simulation ◽  
Number Sequence ◽  
Icosahedral Cluster

A molecular dynamics simulation study has been performed for a system consisting of 15,000 atoms to investigate the formation and magic number characteristics of various clusters formed during the rapid solidification. Results indicate that the icosahedral cluster (12 0 12 0) plays key role in the glass transition. The size distribution of clusters in the system showing magic number characteristics, and the magic number sequence in the Mg2Ca system is 13, 19, 25, 36, 37, ....This magic number sequence is quite similar with that of the system of metal Al.

A novel shift in the glass transition temperature of polymer nanocomposites: A molecular dynamics simulation study

2021 ◽  
Author(s):  
Raja Azhar Ashraaf Khan ◽  
Xian Chen ◽  
Hang-Kai Qi ◽  
Jian-Hua Huang ◽  
Meng-Bo Luo
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
System Volume

The effect of nanoparticles on the glass transition temperature, Tg, of polymer nanocomposites is studied by using molecular dynamics simulations. Tg is estimated from the variation of system volume with...

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