AUA model NEMD and EMD simulations of the shear viscosity of alkane and alcohol systems

The viscosities of alkanes (propane, isobutane, nonane), alcohols (ethanol, propanol, isopropanol, 2-butanol) and isopropanol + nonane mixtures were calculated using non-equilibrium and equilibrium molecular dynamics (NEMD and EMD) simulation methods. The nonane, isopropanol and nonane + isopropanol mixture simulations were performed in response to the First Industrial Simulation Challenge. Intermolecular interactions were modeled using an anisotropic united-atom Buckingham exponential-6 potential. The force field parameters were optimized using pure component viscosity data. The resulting viscosities are compared with literature values, with the result that the anisotropic united-atom model together with the exponential-6 model can give good predictions of the viscosity of n-alkane and alcohol systems. © 2003 Published by Elsevier B.V.