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Molecular dynamics simulations of the rheological properties of simple fluids

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  • Evans, Denis J.

Abstract

We review some of the principal results obtained from non-equilibrium molecular dynamics simulations of Couette flow in fluids. The simulations show that even simple fluids exhibit a wide variety of non-Newtonian behaviour (e.g., viscoelasticity, shear thinning and dilatancy, normal stress differences and non-local momentum transport). The asymptotic dispersion relations for each of these effects is consistent with the non-analytic functional forms predicted using “long-time-tail” theories. However in each case, the magnitude of the observed effect is much larger than theoretical predictions. We show that non-linear irreversible thermodynamics successfully relates a number of these non-Newtonian effects observed, very far from equilibrium, outside the regime of local thermodynamic equilibrium.

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  • Evans, Denis J., 1983. "Molecular dynamics simulations of the rheological properties of simple fluids," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 118(1), pages 51-68.
    • Handle: RePEc:eee:phsmap:v:118:y:1983:i:1:p:51-68
    DOI: 10.1016/0378-4371(83)90176-0
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    Cited by:

    1. Raghavan, Bharath V. & Karimi, Pouyan & Ostoja-Starzewski, Martin, 2018. "Stochastic characteristics and Second Law violations of atomic fluids in Couette flow," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 496(C), pages 90-107.

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