Computer Simulation and Interpretation of the Transport Coefficients of the Lennard-Jones Model Fluid

This work focuses on the transport coefficients of the Lennard-Jones model fluid. Thermodynamic state variable of this model were studied by several authors, for example, and with the recent fundamental equations of state of Kolafa and Nezbeda and Mecke et al., they can accurately be calculated over a wide range of fluid states. Simulation studies of transport coefficients are scarce and often only few state points are considered. In related works, comprehensive simulation studies on transport coefficients of model fluids were carried out by Alder et al., Erpenbeck and Hoover, Ratanapisit for the hard sphere and by Michel and Trappeniers for the square well model fluid. Only few publications report simulation data for the transport coefficients of models for non-polar molecular fluids. The transport coefficients of the Lennard-Jones model fluid were previously examined by Michels and Trappeniers, Heyes, Hammonds and Heyes and Rowley and Painter. Thw works of Michels and Trappeniers and Rowley and Painter concentrate on the self-diffusion coefficient and viscosity, while Heyes and Hammonds and Heyes additionally report thermal conductivities. Little is known about the bulk viscosity. In these studies, the uncertainties of simulation data were in part up to two orders of magnitude larger than those commonly achieved in experiments for real fluids. In this work, it is attempted to determine the transport coefficients at near-experimental uncertainties by means of equilibrium molecular dynamics simulations.