TY - GEN
T1 - Development of novel quantum chemical molecular dynamics simulator and its application to tribochemistry
AU - Endou, Akira
AU - Onodera, Tasuku
AU - Suzuki, Ai
AU - Koyama, Michihisa
AU - Tsuboi, Hideyuki
AU - Hatakeyama, Nozomu
AU - Takaba, Hiromitsu
AU - Del Carpio, Carlos A.
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2009
Y1 - 2009
N2 - A novel ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) simulator was developed. The UA-QCMD simulator was used to clarify the adsorption dynamics of the diphenyldisulphide molecule, as a model compound of an EP additive, on the Fe surface. In the adsorption state of the molecule on the Fe surface, parallel configuration of phenyl groups to the Fe surface was observed that will play an important role in decreasing the friction. This is an abstract of a paper presented at the 2009 World Tribology Congress (Kyoto, Japan 9/6-11/2009).
AB - A novel ultra-accelerated quantum chemical molecular dynamics (UA-QCMD) simulator was developed. The UA-QCMD simulator was used to clarify the adsorption dynamics of the diphenyldisulphide molecule, as a model compound of an EP additive, on the Fe surface. In the adsorption state of the molecule on the Fe surface, parallel configuration of phenyl groups to the Fe surface was observed that will play an important role in decreasing the friction. This is an abstract of a paper presented at the 2009 World Tribology Congress (Kyoto, Japan 9/6-11/2009).
UR - https://www.scopus.com/pages/publications/77952615195
UR - https://www.scopus.com/pages/publications/77952615195#tab=citedBy
M3 - Conference contribution
AN - SCOPUS:77952615195
SN - 9784990013998
T3 - World Tribology Congress 2009 - Proceedings
SP - 619
BT - World Tribology Congress 2009 - Proceedings
T2 - World Tribology Congress 2009
Y2 - 6 September 2009 through 11 September 2009
ER -