Self-Enhanced Catalytic Activities of Functionalized Graphene Sheets in the Combustion of Nitromethane: Molecular Dynamic Simulations by Molecular Reactive Force Field

2014 ◽  
Vol 6 (15) ◽  
pp. 12235-12244 ◽  
Author(s):  
Chaoyang Zhang ◽  
Yushi Wen ◽  
Xianggui Xue
Keyword(s):  
Force Field ◽  
Molecular Dynamic ◽  
Graphene Sheets ◽  
Molecular Dynamic Simulations ◽  
Functionalized Graphene ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Dynamic Simulations ◽  
Catalytic Activities

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

Computational investigation on DNA sequencing using functionalized graphene nanopores

2018 ◽  
Vol 20 (14) ◽  
pp. 9063-9069 ◽  
Author(s):  
You-sheng Yu ◽  
Xiang Lu ◽  
Hong-ming Ding ◽  
Yu-qiang Ma
Keyword(s):  
Dna Sequencing ◽  
Molecular Dynamic ◽  
Underlying Mechanism ◽  
New Method ◽  
Dna Bases ◽  
Molecular Dynamic Simulations ◽  
Functionalized Graphene ◽  
Computational Investigation ◽  
Dynamic Simulations

Using all-atom molecular dynamic simulations, we herein not only propose a new method for efficient DNA sequencing using functionalized graphene nanopores, but also reveal the underlying mechanism of interactions among ions, DNA bases and functionalized graphene.

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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