The role of interfacial interactions on the crystallinity and nanomechanical properties of clay–polymer nanocomposites: A molecular dynamics study

2007 ◽  
Vol 107 (5) ◽  
pp. 3137-3148 ◽  
Author(s):  
Debashis Sikdar ◽  
Dinesh R. Katti ◽  
Kalpana S. Katti
Keyword(s):  
Molecular Dynamics ◽  
Polymer Nanocomposites ◽  
Interfacial Interactions ◽  
Nanomechanical Properties

Role of nanoparticle network in polymer mechanical reinforcement: Insights from molecular dynamics simulations

2021 ◽  
Author(s):  
Xiu Li ◽  
Ziwei Li ◽  
Jianxiang Shen ◽  
Zijian Zheng ◽  
Jun Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
High Performance ◽  
Polymer Matrices ◽  
Coarse Grained ◽  
Mechanical Reinforcement ◽  
High Performance Polymer ◽  
Dynamics Simulations

Fully understanding the mechanism by which nanoparticles (NPs) strengthen polymer matrices is crucial for fabricating high-performance polymer nanocomposites (PNCs). Herein, coarse-grained molecular dynamics simulations were adopted to explicitly investigate the...

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction
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