Rupture Mechanism of Aromatic Systems from Graphite Probed with Molecular Dynamics Simulations

Langmuir ◽  
2010 ◽  
Vol 26 (13) ◽  
pp. 10791-10795 ◽  
Author(s):  
Yumin Leng ◽  
Jian Chen ◽  
Beifei Zhou ◽  
Frauke Gräter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aromatic Systems ◽  
Dynamics Simulations ◽  
Rupture Mechanism

scholarly journals The rupture mechanism of rubredoxin is more complex than previously thought

2020 ◽  
Vol 11 (23) ◽  
pp. 6036-6044
Author(s):  
Maximilian Scheurer ◽  
Andreas Dreuw ◽  
Martin Head-Gordon ◽  
Tim Stauch
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Strain Analysis ◽  
Rupture Force ◽  
Iron Sulfur ◽  
Hydrogen Bond Networks ◽  
Dynamics Simulations ◽  
Rupture Mechanism ◽  
Sulfur Bond

Using steered molecular dynamics simulations and strain analysis it is shown that, in contrast to previous assumptions, the experimentally found low rupture force of the iron–sulfur-bond in rubredoxin cannot be explained by hydrogen bond networks.

scholarly journals Uncovering the rupture mechanism of carbon nanotube filled cis-1,4-polybutadiene via molecular dynamics simulation

RSC Advances ◽  
2018 ◽  
Vol 8 (49) ◽  
pp. 27786-27795 ◽  
Author(s):  
Xiuying Zhao ◽  
Tiantian Li ◽  
Lan Huang ◽  
Bin Li ◽  
Jun Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Rupture Mechanism

In this work, by employing molecular dynamics simulations in a united atomistic resolution, we explored the rupture mechanism of carbon nanotube (CNT) filled cis-1,4-polybutadiene (PB) nanocomposites.

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