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Transport Coefficients of the Lennard-Jones Model Fluid. I. Viscosity



J Meier, Arno D. Laesecke, Stephan Kabelac


In an extensive computer simulation study, the transport coefficients of the Lennard-Jones model were determind 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.
Journal of Chemical Physics
No. 8


coefficient, Einstein relation, equilibrium molecular dynamics, Lennard-Jones fluid, self-diffusion, transport properties, viscosity, viscosity contributions


Meier, J. , Laesecke, A. and Kabelac, S. (2004), Transport Coefficients of the Lennard-Jones Model Fluid. I. Viscosity, Journal of Chemical Physics, [online], (Accessed April 21, 2024)
Created August 21, 2004, Updated October 12, 2021