Non-equilibrium molecular dynamics computer simulations performed on the Lennard-Jones, Lennard-Jones, fluid along the kT/ε = 1.46 isotherm gave values for the Newtonian shear viscosity, η, that are, upon conversion to real units, in excellent agreement with experimental viscosity values for argon. These data were combined with literature Lennard-Jones η and self-diffusion coefficients, D, to prove the usefulness of a molecular dynamics corrected Chapman-Enskog theory for hard-sphere fluid-transport coefficients applied to Lennard-Jones fluids. The simulation Lennard-Jones η and D were predicted over the fluid range up to the solid-fluid phase boundary by attaching a temperature-dependent effective hard-sphere diameter to the Lennard-Jones molecule. This theory was extended to derive expressions for the constant-volume and constant-pressure activation energies, and pressure transport coefficients in terms of the isobaric thermal expansivity and isothermal compressibility of the Lennard-Jones fluid. The behaviour of these so-called second-order transport coefficients along isotherms was considered; emphasising the relationship between the transport coefficients and thermodynamic properties of the Lennard-Jones fluid.

Viscosity and Self-Diffusion of Simple Liquids. Hard-Sphere Treatment of Molecular Dynamics Data. Heyes, D.M.: Journal of the Chemical Society, Faraday Transactions 2, 1987, 83[11], 1985-2009