Reversing the perturbation in nonequilibrium molecular dynamics: An easy way to calculate the shear viscosity of fluids

A nonequilibrium method for calculating the shear viscosity is presented. It reverses the cause-and-effect picture customarily used in nonequilibrium molecular dynamics: the effect, the momentum flux or stress, is imposed, whereas the cause, the velocity gradient or shear rate, is obtained from the simulation. It differs from other Norton-ensemble methods by the way in which the steady-state momentum flux is maintained. This method involves a simple exchange of particle momenta, which is easy to implement. Moreover, it can be made to conserve the total energy as well as the total linear momentum, so no coupling to an external temperature bath is needed. The resulting raw data, the velocity profile, is a robust and rapidly converging property. The method is tested on the Lennard-Jones fluid near its triple point. It yields a viscosity of 3.2-3.3, in Lennard-Jones reduced units, in agreement with literature results.