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

Tribochemical reactions and graphitization of diamond-like carbon against alumina give volcano-type temperature dependence of friction coefficients: A tight-binding quantum chemical molecular dynamics simulation

Carbon ◽

10.1016/j.carbon.2018.03.034 ◽

2018 ◽

Vol 133 ◽

pp. 350-357 ◽

Cited By ~ 21

Author(s):

Yang Wang ◽

Jingxiang Xu ◽

Jing Zhang ◽

Qian Chen ◽

Yusuke Ootani ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Temperature Dependence ◽

Quantum Chemical ◽

Tight Binding ◽

Dynamics Simulation ◽

Diamond Like Carbon ◽

Friction Coefficients ◽

Tribochemical Reactions ◽

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

RSC Advances ◽

10.1039/c4ra04065a ◽

2014 ◽

Vol 4 (64) ◽

pp. 33739 ◽

Cited By ~ 25

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 ◽

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

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0034 ◽

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 ◽

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

ACS Applied Materials & Interfaces ◽

10.1021/acsami.7b07551 ◽

2017 ◽

Vol 9 (39) ◽

pp. 34396-34404 ◽

Cited By ~ 20

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 ◽

First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on TribochemicalReaction Dynamics and Low-Friction Mechanismof Diamond-Like Carbon

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2012-0022 ◽

2013 ◽

Vol 12 (1) ◽

pp. A3-A13 ◽

Cited By ~ 3

Author(s):

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Quantum Chemical ◽

Tight Binding ◽

Diamond Like Carbon ◽

Low Friction ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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

The Journal of Physical Chemistry C ◽

10.1021/jp207065n ◽

2011 ◽

Vol 115 (46) ◽

pp. 22981-22986 ◽

Cited By ~ 68

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 ◽

Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4fAtomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method

Japanese Journal of Applied Physics ◽

10.1143/jjap.46.2505 ◽

2007 ◽

Vol 46 (4B) ◽

pp. 2505-2509 ◽

Cited By ~ 8

Author(s):

Akira Endou ◽

Hiroaki Onuma ◽

Sun-ho Jung ◽

Ryota Ishimoto ◽

Hideyuki Tsuboi ◽

...

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Rare Earth Elements ◽

Quantum Chemical ◽

Tight Binding ◽

Molecular Orbitals ◽

Molecular Dynamics Method ◽

Dynamics Method

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

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2009.22.696 ◽

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 ◽

J111026 First-Principles Molecular Dynamics and Tight-Binding Quantum Chemical Molecular Dynamics Studies of Super-Low Friction Mechanism on Carbon Nitride Films Interface

The Proceedings of Mechanical Engineering Congress Japan ◽

10.1299/jsmemecj.2012._j111026-1 ◽

2012 ◽

Vol 2012 (0) ◽

pp. _J111026-1-_J111026-4

Author(s):

Seiichiro SATO ◽

Kentaro HAYASHI ◽

Shandan BAI ◽

Yuji HIGUCHI ◽

Nobuki OZAWA ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Quantum Chemical ◽

Carbon Nitride ◽

Tight Binding ◽

Low Friction ◽

Friction Mechanism ◽

First Principles Molecular Dynamics

S1106-1-6 Examination of the low friction mechanism of diamond-like carbon using the quantum chemical molecular dynamics method

The proceedings of the JSME annual meeting ◽

10.1299/jsmemecjo.2010.4.0_73 ◽

2010 ◽

Vol 2010.4 (0) ◽

pp. 73-74

Author(s):

Kentaro HAYASHI ◽

Nobuki OZAWA ◽

Tomomi SHIMAZAKI ◽

Momoji KUBO

Keyword(s):

Molecular Dynamics ◽

Quantum Chemical ◽

Molecular Dynamics Method ◽

Diamond Like Carbon ◽

Low Friction ◽

Friction Mechanism ◽

Dynamics Method