Quantum Chemical Molecular Dynamics Study of Chemical Reaction Dynamics on Ni-base Alloy Surfaces in Gas-cooled Reactors

2010 ◽  
Vol 4 (11) ◽  
pp. 1644-1653 ◽  
Author(s):  
Ken SUZUKI ◽  
Yoichi TAKEDA ◽  
Hideo MIURA
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Base Alloy ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Quantum Chemical Molecular Dynamics

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

Quantum chemical reaction dynamics on a highly parallel supercomputer

1991 ◽  
Vol 79 (3-4) ◽  
pp. 225-239 ◽  
Author(s):  
Yi-Shuen Mark Wu ◽  
Steven A. Cuccaro ◽  
Paul G. Hipes ◽  
Aron Kuppermann
Keyword(s):  
Chemical Reaction ◽  
Quantum Chemical ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Parallel Supercomputer
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