Abstract
The main theme of the paper is to review computer simulation as a tool to study mechanisms in fluids and to understand better fluid behavior. The relationship between molecular dynamics and thermophysical properties of fluids is reviewed very briefly. The standard simulation algorithms that are available are listed. We emphasize, however, the importance of the recent molecular dynamics techniques that incorporate non-Newtonian equations of motion. Two topics are introduced as examples. First, the evidence of a transient solid-like structure observed from simulations of a dense model two-dimensional liquid is reported: we speculate that the transient structure influences the density dependence of many thermophysical properties of the real liquid. Second, a discussion of the structure factor of a system under shear, and its relation to the properties of the fluid, is given.
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Hanley, H.J.M., Evans, D.J. Non-newtonian molecular dynamics and thermophysical properties. Int J Thermophys 11, 381–398 (1990). https://doi.org/10.1007/BF01133569
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DOI: https://doi.org/10.1007/BF01133569