Abstract
Doubts about the validity of the nonequilibrium molecular dynamics (NEMD) methods of computing shear viscosity have persisted, partly because of the apparent disagreement (∼25%) between NEMD and equilibrium Green–Kubo (GK) results for the Lennard-Jones system near its triple point. This region of the phase diagram near the melting line is the so-called ‘‘molasses’’ regime where the tail of the shear-stress autocorrelation function is quite large, deviating from ‘‘exponential’’ decay at a level of about 10%. In order to see whether the effects of the ‘‘molasses tail’’ might be obscuring a more profound difference between NEMD and GK results, we have carried out independent NEMD and GK calculations for a state in the LJ fluid far away from this troublesome molasses region, namely at a temperature twice critical and a density between the triple and critical points. We find the NEMD and GK results for the linear shear viscosity to be in good agreement.
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