Shear viscosity of n-pentane from diffusivity based molecular dynamics methods

ND Kondratyuk and MA Orekhov, XXXIV INTERNATIONAL CONFERENCE ON INTERACTION OF INTENSE ENERGY FLUXES WITH MATTER, 1556, 012048 (2020).

DOI: 10.1088/1742-6596/1556/1/012048

The molecular dynamics methods for calculation of shear viscosity based on liquid diffusivity are tested against the classical Green-Kubo relation for n-pentane at 330 K and 0.601 g/cm(3). The D-based method is shown to be as accurate as calculation of viscosity from the Green-Kubo formalism for pentane liquid. Stokes-Einstein relation is also in agreement with simulation results. However, it has much bigger uncertainty. The results of the simulation are in agreement with experimental data.

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