Metastable Lennard-Jones fluids. I. Shear viscosity

VG Baidakov and SP Protsenko and ZR Kozlova, JOURNAL OF CHEMICAL PHYSICS, 137, 164507 (2012).

DOI: 10.1063/1.4758806

Molecular dynamics methods have been employed to calculate the coefficient of shear viscosity eta(s)* of a Lennard-Jones fluid. Calculations have been performed in the range of reduced temperatures 0.4 <= k(B)T/epsilon <= 2.0 and densities 0.01 <= rho sigma(3) <= 1.2. Values of eta(s)* have been obtained for 217 states, 99 of which refer to metastable liquid and gas regions. The results of calculating eta(s)* for thermodynamically stable states are in satisfactory agreement with the data of earlier investigations. An equation has been obtained which describes the temperature and density dependence of the coefficient of shear viscosity in stable and metastable regions of the phase diagram up to the boundaries of spontaneous nucleation. The behavior of the coefficient of shear viscosity close to the spinodal of a superheated liquid and supersaturated vapor is discussed and the applicability of the Stokes-Einstein relation at high supercoolings of the liquid phase is examined. (C) 2012 American Institute of Physics.

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