A molecular dynamics simulation study to investigate the effect of filler size on elastic properties of polymer nanocomposites

2007 ◽  
Vol 67 (3-4) ◽  
pp. 348-356 ◽  
Author(s):  
Ashfaq Adnan ◽  
C.T. Sun ◽  
Hassan Mahfuz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Elastic Properties ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Filler Size

A molecular dynamics simulation study of elastic properties of HMX

2003 ◽  
Vol 119 (14) ◽  
pp. 7417-7426 ◽  
Author(s):  
Thomas D. Sewell ◽  
Ralph Menikoff ◽  
Dmitry Bedrov ◽  
Grant D. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Properties ◽  
Simulation Study ◽  
Dynamics Simulation

Elucidating and tuning the strain-induced non-linear behavior of polymer nanocomposites: a detailed molecular dynamics simulation study

Soft Matter ◽  
2014 ◽  
Vol 10 (28) ◽  
pp. 5099-5113 ◽  
Author(s):  
Jianxiang Shen ◽  
Jun Liu ◽  
Yangyang Gao ◽  
Xiaolin Li ◽  
Liqun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Simulation Study ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Payne Effect ◽  
Linear Behavior ◽  
Non Linear ◽  
First Time

This simulation work for the first time establishes the correlation between the micro-structural evolution and the strain-induced non-linear behavior of polymer nanocomposites, and sheds some light on how to reduce the “Payne effect”.

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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