“Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation

2004 ◽  
Vol 93 (17) ◽  
Author(s):  
Gabor Csányi ◽  
T. Albaret ◽  
M. C. Payne ◽  
A. De Vita
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Molecular Dynamics

Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation

2002 ◽  
Vol 750 ◽  
Author(s):  
Rachid Belkada ◽  
Shuji Ogata ◽  
Fuyuki Shimojo ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Stress Corrosion ◽  
Stress Corrosion Cracking ◽  
Crack Front ◽  
Corrosion Cracking ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Hydrogen Atoms ◽  
Quantum Mechanical Molecular Dynamics

ABSTRACTWe investigate mechanisms of stress corrosion cracking in Si using a hybrid quantum-mechanical/molecular-dynamics simulation code developed recently for parallel computers. We perform the simulation for a cracked Si-model under tension (mode-I opening) with three H2O molecules around the crack front to investigate possible effects of both saturation of dangling bonds of Si with hydrogen atoms and environment molecules on the fracture initiation. Our results demonstrate existence of a path for an H2O molecule to react with Si-Si bonds at the crack front in contrast to a previous theoretical study based on the molecular orbital theory [W. Wong-Ng et al., Comp. Mater. Sci. 6, 63 (1996)].

Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants ofCpNagJ in Complex with PUGNAc

2010 ◽  
Vol 114 (20) ◽  
pp. 7029-7036 ◽  
Author(s):  
Jeronimo Lameira ◽  
Cláudio Nahum Alves ◽  
Vicent Moliner ◽  
Sergio Martí ◽  
Raquel Castillo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Wild Type
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