Insight on the Structural Changes of Glass-Ceramics During Nanoindentation Derived from Reactive Force-Field-Based Molecular Dynamic Simulations

2021 ◽  
pp. 151375
Author(s):  
Shuohua Zhang ◽  
Xiaoguang Guo ◽  
Song Yuan ◽  
Zhuji Jin ◽  
William C. Tang
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Structural Changes ◽  
Glass Ceramics ◽  
Molecular Dynamic Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Dynamic Simulations

scholarly journals Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

2015 ◽  
Vol 106 (1) ◽  
pp. 011602 ◽  
Author(s):  
Santoshrupa Dumpala ◽  
Scott R. Broderick ◽  
Umedjon Khalilov ◽  
Erik C. Neyts ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Chemical Imaging ◽  
Molecular Dynamic Simulations ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Silicon Oxidation ◽  
Dynamic Simulations

Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

2020 ◽  
Vol 8 (32) ◽  
pp. 16385-16391
Author(s):  
Ankit Agrawal ◽  
Mayank Agrawal ◽  
Donguk Suh ◽  
Yunsheng Ma ◽  
Ryotaro Matsuda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Structural Changes ◽  
Metal Organic Framework ◽  
Reactive Force ◽  
Grand Canonical Monte Carlo ◽  
Reactive Force Field ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Grand Canonical

The guest-induced structural changes in LMOF-201 were demonstrated by using reactive force field combined with Grand Canonical Monte Carlo and molecular dynamics simulations.

scholarly journals Molecular dynamic simulations on TKX-50/HMX cocrystal

RSC Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 6795-6799 ◽  
Author(s):  
Shuling Xiong ◽  
Shusen Chen ◽  
Shaohua Jin ◽  
Zhe Zhang ◽  
Yan Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Dynamics Simulations

TKX-50/HMX cocrystal model was established and calculated using PCFF force field by molecular dynamics simulations.

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