Shear thinning of the Lennard-Jones fluid by molecular dynamics

David M. Heyes

Physica A: Statistical Mechanics and its Applications, 1985, vol. 133, issue 3, 473-496

Abstract: Extensive Molecular Dynamics, MD, calculations of the Lennard-Jones, LJ, rheological equation of state have been made. Non-equilibrium MD permits evaluation of shear thinning of the dense LJ liquid which adheres in behaviour quite closely with that of more complex “real molecules”. However, quantitative correspondence with simple analytic formulae for non-Newtonian behaviour used in the treatment of experimental data is hindered by poor prediction of certain key parameters. For example, at low shear rates, the equilibrium Newtonian viscosity and, at high shear rates, a limiting shear stress are often required. Both are difficult to obtain by simulation in the portion of the LJ phase diagram which exhibits significant shear thinning and using present techniques. Suggestions for improving the Eyring model for shear thinning are made.

Date: 1985
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:133:y:1985:i:3:p:473-496

DOI: 10.1016/0378-4371(85)90144-X

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