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Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry

Zhou, Yanhua and Çağin, Tahir and Yamaguchi, Elaine S. and Ho, Andrew and Frazier, Rawls and Tang, Yongchun and Goddard, William A., III (2001) Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry. In: Solid-Liquid Interface Theory. ACS Symposium Series. No.789. American Chemical Society , Washington, DC, pp. 158-177. ISBN 9780841237179.

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Using shear dynamics simulations we investigated the structure and dynamics of hexadecane (n-C_(16)H_(34)) lubricant films of a nanoscale thickness, confined between two solid surfaces (Fe_2O_3) covered with a self-assembled monolayer of wear inhibitors [i.e., dithiophosphate molecules DTP = S_2P(OR)_2 with R = iPr, iBu, and Ph]. We found significant density oscillations in the lubricant films, especially near the top and bottom boundaries. Prom the density oscillations we can define 9-10 layers for a film of 44 Å thickness, and 5 layers for a 20 Å thick film. The motions of individual lubricant molecules in the direction perpendicular to the surfaces are rather restricted, spanning only 1-2 layers during the entire 200 ps. We also observed the stick-slip motion of the lubricant molecules near the bottom and top boundaries in the direction of shear. However, the change from stick to slip state (or vice versa) for a lubricant molecule does not correlate with the change in its radius of gyration or end-to-end distance. The characteristics of the stick-slip motion of the lubricant molecules are strongly influenced by the type of organic R-group in the wear inhibitor molecules.

Item Type:Book Section
Related URLs:
URLURL TypeDescription
Çağin, Tahir0000-0002-3665-0932
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 American Chemical Society. Publication Date (Print): August 10, 2001. This research was supported by the Chevron Chemical Company (Oronite Technology group). The development of the methodologies used here was supported by grants from the DOE-ASCI-ASAP and NSF (CHE 95-12279 and ASC 92-17368). The facilities of the MSC used in this research are also supported by grants from ARO-DURIP, BP Amoco, ARO-MURI (Kiserow), Beckman Institute, Seiko-Epson, Exxon, Avery-Dennison Corp., 3M, Dow, and Chevron Research Technology Co.
Funding AgencyGrant Number
Chevron Chemical CompanyUNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
NSFCHE 95-12279
NSFASC 92-17368
Army Research Office (ARO)UNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Avery-Dennison Corp.UNSPECIFIED
Dow Chemical CompanyUNSPECIFIED
Chevron Research and Technology Co.UNSPECIFIED
Series Name:ACS Symposium Series
Issue or Number:789
Record Number:CaltechAUTHORS:20161130-155623074
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Official Citation:Structural and Dynamic Properties of Hexadecane Lubricants under Shear Flow in a Confined Geometry Yanhua Zhou, Tahir Cagin, Elaine S. Yamaguchi, Andrew Ho, Rawls Frazier, Yongchun Tang, and William A. Goddard III Solid-Liquid Interface Theory. August 10, 2001 , 158-177 DOI:10.1021/bk-2001-0789.ch012
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72479
Deposited By: Tony Diaz
Deposited On:01 Dec 2016 00:33
Last Modified:11 Nov 2021 05:02

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