Transport coefficients of the Lennard-Jones model fluid. I. Viscosity.

In an extensive computer simulation study, the transport coefficients of the Lennard-Jones model fluid were determined with high accuracy from equilibrium molecular-dynamics simulations. In the frame of time-correlation function theory, the generalized Einstein relations were employed to evaluate the transport coefficients. This first of a series of four papers presents the results for the viscosity, and discusses and interprets the behavior of this transport coefficient in the fluid region of the phase diagram. Moreover, the kinetic-kinetic, kinetic-potential, and potential-potential viscosity contributions are resolved over the whole range of fluid states, and their characteristic dependence on temperature and density is described. Finally, an additional analysis of the shear-stress correlation functions reveals aspects of the momentum-transport mechanisms on the molecular scale.