Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation

Christopher J. Mundy* and Michael L. Klein
Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
J. Ilja Siepmann
Department of Chemistry, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431
J. Phys. Chem., 1996, 100 (42), pp 16779–16781
DOI: 10.1021/jp9619191
Publication Date (Web): October 17, 1996
Copyright © 1996 American Chemical Society
*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

Abstract

The shear viscosities of n-decane and 4-propylheptane have been calculated over a range of densities. Equilibrium molecular dynamics simulations were carried out in the canonical ensemble for an empirical force field using the united-atom representation. Quantitative agreement is obtained with the experimental shear viscosities and the pressure−viscosity coefficient.

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History

  • Published In Issue October 17, 1996
  • Received June 27, 1996

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