The calculation of viscosity of liquid n-decane and n-hexadecane by the Green-Kubo method

This short commentary presents the result of long molecular dynamics simulation calculations of the shear viscosity of liquid n-decane and n-hexadecane using the Green± Kubo integration method. The relaxation time of the stress± stress correlation function is compared with those of rotation and di€ usion. The rotational and di€ usional relaxation times, which are easy to calculate, provide useful guides for the required simulation time in viscosity calculations. Also, the computational time required for viscosity calculations of these systems by the Green± Kubo method is compared with the time required for previous non-equilibrium molecular dynamics calculations of the same systems. The method of choice for a particular calculation is determined largely by the properties of interest, since the e ciencies of the two methods are comparable for calculation of the zero strain rate viscosity.