Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics

2011 ◽  
Vol 115 (46) ◽  
pp. 22981-22986 ◽  
Author(s):  
Kentaro Hayashi ◽  
Kotoe Tezuka ◽  
Nobuki Ozawa ◽  
Tomomi Shimazaki ◽  
Koshi Adachi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Dynamics Simulation ◽  
Carbon Surface ◽  
Diamond Like Carbon ◽  
Tribochemical Reaction ◽  
Quantum Chemical Molecular Dynamics

123 Tribochemical Reaction Dynamics Simulation by SCF-Tight-Binding Quantum Chemical Molecular Dynamics

2009 ◽  
Vol 2009.22 (0) ◽  
pp. 696-697
Author(s):  
Momoji KUBO ◽  
Tasuku ONODERA ◽  
Kentaro HAYASHI ◽  
Tomomi SHIMAZAKI ◽  
Ai SUZUKI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Dynamics Simulation ◽  
Tribochemical Reaction ◽  
Quantum Chemical Molecular Dynamics

Tribochemical Reaction Dynamics of Phosphoric Ester Lubricant Additive by Using a Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method

2006 ◽  
Vol 110 (35) ◽  
pp. 17507-17511 ◽  
Author(s):  
Michihisa Koyama ◽  
Jun Hayakawa ◽  
Tasuku Onodera ◽  
Kosuke Ito ◽  
Hideyuki Tsuboi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Lubricant Additive ◽  
Molecular Dynamics Method ◽  
Tribochemical Reaction ◽  
Phosphoric Ester ◽  
Quantum Chemical Molecular Dynamics ◽  
Dynamics Method

scholarly journals Tribo-Chemical Reaction of Molybdenum Dithiocarbamate on Diamond-like Carbon Films: Quantum Chemical Molecular Dynamics Simulation

2014 ◽  
Vol 13 (3) ◽  
pp. 177-178
Author(s):  
Hiroki MURABAYASHI ◽  
Takeshi TSURUDA ◽  
Yang WANG ◽  
Yoshihiko KOBAYASHI ◽  
Shandan BAI ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Carbon Films ◽  
Dynamics Simulation ◽  
Diamond Like Carbon ◽  
Quantum Chemical Molecular Dynamics

Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study

2012 ◽  
Vol 156 ◽  
pp. 137 ◽  
Author(s):  
Kentaro Hayashi ◽  
Seiichiro Sato ◽  
Shandan Bai ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Carbon Films ◽  
Methanol Molecule ◽  
Diamond Like Carbon ◽  
Tribochemical Reactions ◽  
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.

Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization

2005 ◽  
Vol 102 (3) ◽  
pp. 318-327 ◽  
Author(s):  
Ai Suzuki ◽  
Parasuraman Selvam ◽  
Tomonori Kusagaya ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reaction ◽  
First Principles ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Quantum Chemical Molecular Dynamics

Tight-binding quantum chemical molecular dynamics simulations of the low friction mechanism of fluorine-terminated diamond-like carbon films

RSC Advances ◽  
2014 ◽  
Vol 4 (64) ◽  
pp. 33739 ◽  
Author(s):  
Shandan Bai ◽  
Hiroki Murabayashi ◽  
Yoshihiko Kobayashi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Carbon Films ◽  
Diamond Like Carbon ◽  
Low Friction ◽  
Friction Mechanism ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics

Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress

2017 ◽  
Vol 9 (39) ◽  
pp. 34396-34404 ◽  
Author(s):  
Yang Wang ◽  
Jingxiang Xu ◽  
Yusuke Ootani ◽  
Shandan Bai ◽  
Yuji Higuchi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Tensile Stress ◽  
Quantum Chemical ◽  
Friction And Wear ◽  
Tight Binding ◽  
Diamond Like Carbon ◽  
Carbon Coatings ◽  
Quantum Chemical Molecular Dynamics
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