Results for “Lennard-Jones fluid”

NASA NTRS1977

Velocity autocorrelation functions of Lennard-Jones fluids

By a self-consistent procedure, the velocity autocorrelation functions of both liquid and gaseous argon have been calculated without introducing any arbitrary parameters. The results are in satisfactory agreement with computer experiments. The correlation functions are primarily determined by the nearest-neighbor coordination. Because of the strong hard-core repulsion, the behaviors are more vibratory and damp out quickly at high densities and are more diffusive at lower densities.

Tsang, T.↗

NASA NTRS1993

Molecular dynamics of interface rupture

Several situations have been studied in which a fluid-vapor or fluid-fluid interface ruptures, using molecular dynamics simulations of 3000 to 20,000 Lennard-Jones molecules in three dimensions. The cases studied are the Rayleigh instability of a liquid thread, the burst of a liquid drop immersed in a second liquid undergoing shear, and the rupture of a liquid sheet in an extensional flow. The late stages of the rupture process involve the gradual withdrawal of molecules from a thinning neck, or the appearance and growth of holes in a sheet. In all cases, it is found that despite the small size of the systems studied, tens of angstroms, the dynamics is in at least qualitative accord with the behavior expected from continuum calculations, and in some cases the agreement is to within tens of percent. Remarkably, this agreement occurs even though the Eulerian velocity and stress fields are essentially unmeasurable - dominated by thermal noise. The limitations and prospects for such molecular simulation techniques are assessed.

Koplik, Joel↗