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Journal of Chemical Physics / Volume 107 / Issue 23

J. Chem. Phys. 107, 10327 (1997); http://dx.doi.org/10.1063/1.474172 (8 pages)

Shear behavior of squalane and tetracosane under extreme confinement. II. Confined film structure

S. A. Gupta1,2, H. D. Cochran1,2, and P. T. Cummings1,2

1Department of Chemical Engineering, University of Tennessee, Knoxville, Tennessee 37996-2200
2Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6268

(Received 9 June 1997; accepted 11 September 1997)

This paper focuses on the structural characteristics of confined squalane and tetracosane under shear flow conditions. Nonequilibrium molecular dynamics simulation is used to explore the rheology of these model lubricants. A preceding paper describes the molecular model and the simulation method, and examines interfacial slip. The lubricants are confined between model walls that have short chains tethered to them, thus screening the wall details. In this paper we examine the density profiles and chain conformations of the alkanes under shear flow conditions. Our results indicate a profound influence of the walls on the fluid structure. In particular, when the wall spacing is close to an integral multiple of the molecular diameter, tetracosane shows the formation of distinct layers with the molecules being in a fully extended state. This behavior is not observed for squalane. Under shear flow conditions the molecules tend to orient parallel to the walls, as would be expected, with a greater degree of orientation (a) close to the walls, (b) at the positions of local density maxima, and (c) at higher strain rates. © 1997 American Institute of Physics.

© 1997 American Institute of Physics

EDITORIALLY RELATED

    Related Articles

  1. Shear behavior of squalane and tetracosane under extreme confinement. I. Model, simulation method, and interfacial slip
    S. A. Gupta et al.
    J. Chem. Phys. 107, 10316 (1997)JCPSA6000107000023010316000001
  2. Shear behavior of squalane and tetracosane under extreme confinement. III. Effect of confinement on viscosity
    S. A. Gupta et al.
    J. Chem. Phys. 107, 10335 (1997)JCPSA6000107000023010335000001

RELATED DATABASES

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KEYWORDS and PACS

Keywords

liquid films, liquid structure, flow simulation, LUBRICANTS, SHEAR PROPERTIES, THIN FILMS, LIQUIDS, ALKANES, SQUALANE, SLIP FLOW, MOLECULAR DYNAMICS METHOD, SIMULATION, RHEOLOGY

PACS

  • 68.15.+e

    Liquid thin films

  • 83.50.Ax

    Steady shear flows, viscometric flow

  • 61.20.Ja

    Computer simulation of liquid structure

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.474172

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    S. A. Gupta, H. D. Cochran, and P. T. Cummings, J. Chem. Phys. 107, 10335 (1997JCPSA6000107000023010335000001) (paper III in this series).

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