Detailed classical molecular dynamics simulation of transport coefficients and collision frequencies at high densities in rare gases are presented in this paper with a view to investigate the likely cause of discrepancy between theory and experiments. The results, when compared with experiments, showed an underestimation of the viscosity calculated through the Green–Kubo formalism, but the results are in agreement with some other calculations performed by other groups. The origin of the underestimation was considered in the present work. Analyses of the transport coefficients showed a very high collision frequency which suggested that an atom might spend much less time in the neighbourhood of the fields of force of another atom. The distribution of atoms in the systems adjusts itself to a nearly Maxwellian type that resulted in a locally and temporarily slowly varying temperature. We showed that during collision, the time spent by an atom in the fields of force of other atoms is so small compared with its relaxation time, leading to a possible reduction in local velocity autocorrelation between atoms.

We calculated the adhesion energy, the surface traction and the surface energy of liquid xenon using molecular dynamics (MD) simulation. The value of the adhesion energy for liquid xenon at a reduced density of 0.630 was found to be 0.591 J/m² and the surface traction has a peak at $z = 3.32 Å$. It was observed that the attraction of the molecules in the liquid surface which produces a resistance to penetration decreases with temperature. This may be attributed to the greater average separation of molecules at higher temperature.