Particulate Matter Formation Dynamics as Investigated by Ultra-Accelerated Quantum Chemical Molecular Dynamics Coupled with Canonical Monte Carlo Method

2016 ◽  
Author(s):  
Akira Miyamoto ◽  
Kenji Inaba ◽  
Yukiko Obara ◽  
Yukie Ishizawa ◽  
Emi Sato ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Particulate Matter ◽  
Monte Carlo Method ◽  
Quantum Chemical ◽  
Formation Dynamics ◽  
Quantum Chemical Molecular Dynamics ◽  
Particulate Matter Formation

Large-Scale Quantum Chemical Molecular Dynamics Simulations on the Formation Dynamics of Hydrogen by the Chemical Reactions of Water

2005 ◽  
Author(s):  
Momoji Kubo ◽  
Yumiko Sasaki ◽  
Keiko Chiba ◽  
Pei Qiang ◽  
Abdul Rajjak ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reactions ◽  
Active Site ◽  
Quantum Chemical ◽  
Hydrogen Generation ◽  
Water Molecules ◽  
Nano Particle ◽  
Hydrogen Molecules ◽  
Formation Dynamics ◽  
Quantum Chemical Molecular Dynamics

We have successfully simulated the chemical reaction dynamics of water molecules on various Si surfaces by using our new tight-binding quantum chemical molecular dynamics method. The formation dynamics of hydrogen molecules from water molecules on Si nano-particle was observed at 300 K. Especially, we found that the surface termination of Si nano-particle strongly influences the chemical reactions of water molecules and the non-terminated Si surface is the active site for the hydrogen generation. Moreover, we suggest that nano-space of the SiO2/Si interface is more active site for the hydrogen generation.

Quantum Chemical Molecular Dynamics Study of the Water–Gas Shift Reaction on a Pd/MgO(100) Catalyst Surface

2013 ◽  
Vol 117 (10) ◽  
pp. 5051-5066 ◽  
Author(s):  
Farouq Ahmed ◽  
Ryuji Miura ◽  
Nozomu Hatakeyama ◽  
Hiromitsu Takaba ◽  
Akira Miyamoto ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Catalyst Surface ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Quantum Chemical Molecular Dynamics

Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes

2003 ◽  
Vol 42 (Part 1, No. 4B) ◽  
pp. 1859-1864 ◽  
Author(s):  
Katsumi Sasata ◽  
Toshiyuki Yokosuka ◽  
Hitoshi Kurokawa ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Plasma Etching ◽  
Quantum Chemical ◽  
Dynamics Simulation ◽  
Quantum Chemical Molecular Dynamics
Sign in / Sign up

Export Citation Format

Share Document