A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach

A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach

We developed a novel ultra-accelerated quantum chemical molecular dynamics simulator and applied it to adsorption dynamics of a diphenyldisulphide molecule on Fe(001) surface. As a result, we observed formation of two Fe-S bonds among the diphenyldisulphide molecule and the Fe(001) surface. In the a...

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Bibliographic Details
Main Authors: Akira Endou, Tasuku Onodera, Sayaka Nara, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto
Format: article
Language:EN
Published: Japanese Society of Tribologists 2008
Subjects:
ultra-accelerated quantum chemical molecular dynamics method
extreme pressure additive
diphenyldisulphide molecule
adsorption
electronic structure
Physics
QC1-999
Engineering (General). Civil engineering (General)
TA1-2040
Mechanical engineering and machinery
TJ1-1570
Chemistry
QD1-999
Online Access:https://doaj.org/article/b9e588a95fbf4027bfc72655d92dee15
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