Shear viscosity of n-pentane from diffusivity based molecular dynamics methods
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/cm3. 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.