Photo-induced bond breaking in the ring: anab initiomolecular-dynamics simulation

1998 ◽  
Vol 10 (11) ◽  
pp. L177-L182 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Kozo Hoshino ◽  
Y Zempo
Keyword(s):  
Dynamics Simulation ◽  
Bond Breaking

Molecular Dynamics Simulation of Nanoindentation on Diamond Crystal [100] Surface

2011 ◽  
Vol 399-401 ◽  
pp. 751-759
Author(s):  
Jian Liu ◽  
Jin Xing Kong ◽  
Da Jiang Lei ◽  
Ya Lin Zhang ◽  
Hai Feng Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Distortion ◽  
Diamond Crystal ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Bond Breaking ◽  
Light Load ◽  
Structure Changes

The nanoindentation of diamond crystal [100] surface is studied in this paper, by using molecular dynamics simulation method and Tersoff potential. The total number of atoms in the model is exceed to 2,000,000. The crystal structure changes and the bond formations of C atoms under pressure load are analyzed. A light load causes lattice distortion but cannot cause bond breaking or hybridization transition from sp3 to sp2. When the load is enough heavy, the energy be imposed on the workpiece will beyond the range of lattice distortion, which can cause bond break and hybridization transition from sp3 to sp2.

scholarly journals Microscopic Mechanism of Cellulose Bond Breaking and Bonding Based on Molecular Dynamics Simulation

IEEE Access ◽  
2019 ◽  
Vol 7 ◽  
pp. 186193-186200
Author(s):  
Qing Zhou ◽  
Hanbo Zheng ◽  
Mengzhao Zhu ◽  
Yiyi Zhang ◽  
Jiefeng Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Bond Breaking ◽  
Microscopic Mechanism
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