TED-AJ03-539 MOLECULAR PLANE POISEUILLE FLOW FOR THE TIP4P AND LENNARD-JONES POTENTIALS

概要

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A modified Verlet algorithm in the field of non-equilibrium molecular dynamics with the Lennard-Jones and TIP4P potentials are proposed to predict the velocity profiles in the plane Poiseuille flow problems. Three kinds of Knudsen number (Kn) and the varied wall boundary types (f) are employed. It is worth mentioning that the realistic values of the repulsive core, the energy parameter of potential, and the molecular mass in water are adopted in these problems. It means that the proposed simulation is more practical than those of previous researches. When Kn ≤ 0.0068,the numerical result shows that Navier-Stokes theory is fail due to the deviation of the velocity profiles from the classical velocity profiles of the classical approach. These cases demonstrate that the velocity gradient increases with Kn, and decreases with the increases of f for both of the two potentials. Furthermore, the phenomena at the all-fluid interface do not agree with Maxwell's hypothesis because the tangent velocity of the molecules does not vanish at wall boundary.
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