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Title: Molecular dynamics simulation of friction of hydrocarbon thin films

Abstract

Molecular Dynamics (MD) simulations were performed to investigate the dynamic behavior of hydrocarbon molecules under shear conditions. Frictional properties of cyclohexane, n-hexane, and iso-hexane thin films confirmed between two solid surfaces were calculated. Because the affinity of the solid surfaces in these simulations is strong, slippages occurred at inner parts of the confined films, whereas no slippages were observed at the solid boundaries. The hexagonal closest packing structure was observed for the adsorbed cyclohexane molecular layers. The branched methyl groups in the iso-hexane molecules increase the shear stress between the molecular layers. For the n-hexane monolayer, molecules were observed to roll during the sliding simulations. Rolling of the n-hexane molecules decreased the shear stress.

Authors:
; ;  [1]
  1. and others
Publication Date:
Research Org.:
Tohoku Univ., Sendai (JP)
OSTI Identifier:
20004002
Resource Type:
Journal Article
Resource Relation:
Journal Name: Langmuir; Journal Volume: 15; Journal Issue: 22; Other Information: PBD: 26 Oct 1999
Country of Publication:
United States
Language:
English
Subject:
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; TRIBOLOGY; MOLECULAR DYNAMICS METHOD; CYCLOHEXANE; HEXANE; FRICTION; SHEAR; WEAR RESISTANCE; ENERGY CONSERVATION

Citation Formats

Tamura, Hiroyuki, Yoshida, Muneo, and Kusakabe, Kenichi. Molecular dynamics simulation of friction of hydrocarbon thin films. United States: N. p., 1999. Web. doi:10.1021/la9805084.
Tamura, Hiroyuki, Yoshida, Muneo, & Kusakabe, Kenichi. Molecular dynamics simulation of friction of hydrocarbon thin films. United States. doi:10.1021/la9805084.
Tamura, Hiroyuki, Yoshida, Muneo, and Kusakabe, Kenichi. 1999. "Molecular dynamics simulation of friction of hydrocarbon thin films". United States. doi:10.1021/la9805084.
@article{osti_20004002,
title = {Molecular dynamics simulation of friction of hydrocarbon thin films},
author = {Tamura, Hiroyuki and Yoshida, Muneo and Kusakabe, Kenichi},
abstractNote = {Molecular Dynamics (MD) simulations were performed to investigate the dynamic behavior of hydrocarbon molecules under shear conditions. Frictional properties of cyclohexane, n-hexane, and iso-hexane thin films confirmed between two solid surfaces were calculated. Because the affinity of the solid surfaces in these simulations is strong, slippages occurred at inner parts of the confined films, whereas no slippages were observed at the solid boundaries. The hexagonal closest packing structure was observed for the adsorbed cyclohexane molecular layers. The branched methyl groups in the iso-hexane molecules increase the shear stress between the molecular layers. For the n-hexane monolayer, molecules were observed to roll during the sliding simulations. Rolling of the n-hexane molecules decreased the shear stress.},
doi = {10.1021/la9805084},
journal = {Langmuir},
number = 22,
volume = 15,
place = {United States},
year = 1999,
month =
}
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