Calculation of the shear viscosity of decane using a reversible multiple time-step algorithm

The shear viscosity of a fully-flexible model for n-decane is calculated via equilibrium molecular dynamics simulations at the state point T=480 K and ρ=0.6136 g/cm3. A reversible multiple-time step approach is used in conjunction with Nosé–Hoover chain dynamics to generate data in the canonical (NVT) ensemble. For comparison the shear viscosity is also computed in the standard microcanonical NVE ensemble. A model that accurately reproduces the experimental vapor–liquid coexistence curve is shown to yield excellent results for the shear viscosity at the state point under study.