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


  • Using shear dynamics simulations we investigated the structure and dynamics of hexadecane (n-C16H34) lubricant films of a nanoscale thickness, confined between two solid surfaces (Fe2O3) covered with a self-assembled monolayer of wear inhibitors [i.e., dithiophosphate molecules DTP = S2P(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 thickness, and 5 layers for a 20 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.

author list (cited authors)

  • Zhou, Y., Cagin, T., Yamaguchi, E. S., Ho, A., Frazier, R., Tang, Y., & Goddard, W. A.

citation count

  • 0

complete list of authors

  • Zhou, Yanhua||Cagin, Tahir||Yamaguchi, Elaine S||Ho, Andrew||Frazier, Rawls||Tang, Yongchun||Goddard, William A

Book Title

  • Solid-Liquid Interface Theory

publication date

  • August 2001