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”.

Effect of density on the thermal decomposition mechanism of ε-CL-20: a ReaxFF reactive molecular dynamics simulation study

2018 ◽  
Vol 20 (35) ◽  
pp. 22600-22609 ◽  
Author(s):  
Fuping Wang ◽  
Lang Chen ◽  
Deshen Geng ◽  
Jianying Lu ◽  
Junying Wu
Keyword(s):  
Molecular Dynamics ◽  
Thermal Decomposition ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
High Energy ◽  
Decomposition Mechanism ◽  
Dynamics Simulation ◽  
Thermal Decomposition Mechanism ◽  
Reactive Molecular Dynamics ◽  
First Time

We used reactive molecular dynamics for the first time to study the thermal decomposition of a new high-energy explosive (CL-20) under different compressions.

Molecular Dynamics Simulation Study of the Structural Evolution in the Cu-Ni Coalescence Induced by Ni Heterocluster

2011 ◽  
Vol 299-300 ◽  
pp. 395-398
Author(s):  
Guo Jian Li ◽  
Qiang Wang ◽  
Ying Jie Zhang ◽  
Yong Ze Cao ◽  
Ji Cheng He
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Melting Temperature ◽  
Simulation Study ◽  
Structural Evolution ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Different Temperatures

Molecular dynamics with an embedded atom method was used to study the coalescence of heteroclusters at different temperatures. The coalescences between heteroclusters and homoclusters were compared. The results showed that: the coalesced complex of two liquid heteroclusters separated into two small droplets at or above a certain temperature which was much higher than the melting temperature of each cluster. When the temperature was lower than the value, the ordered alignment on the close packed (111) facet was induced by Ni cluster. These phenomena did not occur during the homoclusters coalescence.

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